************************************************************************ *************** 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 20:01:04 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 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 *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 1.900 ******************************************************************* *********** 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 0.95000000 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 0.9500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.602771 0.000000 1.000000 0.000000 IC 9.602771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52628.46 MHz ( 1.755496 cm-1) @ Nuclear repulsion energy : 42.631578947368 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 Time used in HUCKEL is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 1.94 seconds Total CPU time used in HERMIT: 2.32 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 -26.404829 -2.061090 -0.736824 Huckel EHT eigenvalues for symmetry : 2 -0.876919 Huckel EHT eigenvalues for symmetry : 3 -0.876919 Huckel EHT eigenvalues for symmetry : 5 -26.403944 -1.343428 -0.420285 Huckel EHT eigenvalues for symmetry : 6 -0.583081 Huckel EHT eigenvalues for symmetry : 7 -0.583081 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:01:04 2020 Host name : nazare013.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 -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 0.26 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -198.123504949 4.05D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989906 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.524557483 9.28D-01 -4.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.984881 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.551311361 2.28D-01 -2.68D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992151 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.553600297 5.97D-02 -2.29D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989744 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.553765502 7.05D-03 -1.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990285 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.553767950 7.66D-04 -2.45D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990231 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.553767983 8.61D-05 -3.36D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990235 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.553767984 9.50D-06 -5.05D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990235 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.553767984 9.03D-07 -5.17D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.553767983859 9.03D-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 -26.38150258 -2.16449631 -0.92774043 0.46394725 0.61442277 1.34799069 1.86653033 2.03821150 2.73175606 4.14889835 4.83529663 5.09685119 5.16341732 5.38276364 7.13050211 11.01155138 11.09662673 11.74848559 11.83355345 14.58348965 14.85159348 15.25125799 15.67431912 2 B3u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295 4.32692197 5.11272420 5.85305231 11.18424171 11.79519602 14.42446131 14.90274095 15.06814940 16.51420889 31.49818456 33.90000542 3 B2u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295 4.32692197 5.11272420 5.85305231 11.18424171 11.79519602 14.42446131 14.90274095 15.06814940 16.51420889 31.49818456 33.90000542 4 B1g 1.34799069 4.14889835 5.16341732 11.09662673 11.74848559 14.85159348 15.25125799 31.13517319 5 B1u -26.38040669 -1.34531957 0.39757066 0.82928348 1.00977177 1.87494520 1.92639380 2.51887128 3.98694195 4.77953470 5.37009505 5.47930074 5.75856960 6.82348693 8.65678575 11.44410251 12.02268450 12.92243115 14.24943790 15.29302301 15.32336581 15.67566603 6 B2g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888 5.12871986 5.60605727 7.37921909 12.75217001 13.75392770 14.46359550 15.29861399 15.71547449 18.31313061 31.64019617 34.70226102 7 B3g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888 5.12871986 5.60605727 7.37921909 12.75217001 13.75392770 14.46359550 15.29861399 15.71547449 18.31313061 31.64019617 34.70226102 8 Au 1.87494520 5.37009505 5.75856960 12.02268450 14.24943790 15.29302301 15.67566603 31.47762342 E(LUMO) : 0.39757066 au (symmetry 5) - E(HOMO) : -0.52765442 au (symmetry 6) ------------------------------------------ gap : 0.92522509 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.534 0.273 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.553767983859 @ Nuclear repulsion: 42.631578947368 @ Electronic energy: -241.185346931227 @ Final gradient norm: 0.000000902807 Date and time (Linux) : Wed Jan 22 20:01:05 2020 Host name : nazare013.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 0.7085 -0.0094 0.0031 0.0870 -0.0141 0.0000 0.1701 2 F :s 0.0066 0.6157 0.2521 0.0671 -0.0252 0.0000 0.9643 3 F :s -0.0002 0.0080 -0.0278 -0.8683 0.2132 -0.0000 -1.8069 4 F :s -0.0020 -0.0416 0.0388 0.0735 -0.0154 0.0000 1.7668 5 F :s -0.0023 -0.0919 0.1908 3.0336 -0.3436 0.0000 2.9277 6 F :pz -0.0093 -0.2536 0.6605 -0.1532 -0.1478 0.0000 -0.1648 7 F :pz 0.0047 -0.0125 -0.0026 0.1364 0.4479 0.0000 -0.6070 8 F :pz 0.0049 0.0595 -0.0250 -0.6393 -2.2409 -0.0000 2.9907 9 F :pz 0.0021 0.0513 -0.0641 0.2387 1.5481 -0.0000 -0.9577 10 F :dxx -0.0006 0.0002 0.0014 -0.0312 0.0042 -0.0048 -0.0609 11 F :dyy -0.0006 0.0002 0.0014 -0.0312 0.0042 0.0048 -0.0609 12 F :dzz -0.0001 0.0034 -0.0035 -0.0330 0.0083 0.0000 -0.0508 13 F :dxx 0.0008 -0.0041 0.0020 -0.0590 0.0078 -0.0254 -0.1377 14 F :dyy 0.0008 -0.0041 0.0020 -0.0590 0.0078 0.0254 -0.1377 15 F :dzz -0.0011 0.0129 -0.0156 -0.0648 0.0472 -0.0000 -0.1441 16 F :dxx -0.0001 0.0003 -0.0104 -0.5734 0.1561 -0.3176 -1.1638 17 F :dyy -0.0001 0.0003 -0.0104 -0.5734 0.1561 0.3176 -1.1638 18 F :dzz 0.0002 0.0116 -0.0287 -0.5775 0.1056 -0.0000 -0.7077 19 F :fxxz -0.0002 0.0004 -0.0005 0.0037 0.0122 0.0010 -0.0131 20 F :fyyz -0.0002 0.0004 -0.0005 0.0037 0.0122 -0.0010 -0.0131 21 F :fzzz -0.0002 -0.0014 0.0015 0.0030 0.0103 0.0000 -0.0138 22 F :fxxz -0.0001 -0.0018 -0.0026 0.0619 0.2362 0.0022 -0.3089 23 F :fyyz -0.0001 -0.0018 -0.0026 0.0619 0.2362 -0.0022 -0.3089 24 F :fzzz -0.0003 -0.0070 0.0028 0.0668 0.2378 0.0000 -0.3330 25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0064 -0.0181 26 F :g500 -0.0003 0.0006 -0.0002 -0.0205 0.0029 -0.0000 -0.0363 27 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 0.0062 -0.0513 28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0064 -0.0181 29 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 -0.0062 -0.0513 30 F :g500 0.0001 0.0005 -0.0005 -0.0106 0.0019 0.0000 -0.0203 Orbital 8 9 10 11 12 13 1 F :s -0.1533 -0.0474 0.0000 0.2516 0.3189 0.0000 2 F :s -0.9159 -0.2560 0.0000 0.6942 0.6124 0.0000 3 F :s 1.4075 0.6189 -0.0000 -3.5889 -4.3080 -0.0000 4 F :s -1.9033 -2.6028 0.0000 5.5653 7.4047 0.0000 5 F :s -1.9576 0.3408 0.0000 2.0939 2.0019 0.0000 6 F :pz -0.4726 0.2077 0.0000 -0.2123 -0.0945 0.0000 7 F :pz -0.9767 1.8517 0.0000 -0.4263 0.4138 -0.0000 8 F :pz 4.6997 -6.4164 -0.0000 3.6674 -3.0956 -0.0000 9 F :pz -0.8540 0.0496 -0.0000 -0.6192 0.4671 -0.0000 10 F :dxx 0.0469 0.0198 0.0141 -0.0762 -0.1522 0.0711 11 F :dyy 0.0469 0.0198 -0.0141 -0.0762 -0.1522 -0.0711 12 F :dzz 0.0536 0.0082 -0.0000 -0.1594 -0.1030 0.0000 13 F :dxx 0.0965 0.0178 0.0031 -0.2325 -0.3356 0.0180 14 F :dyy 0.0965 0.0178 -0.0031 -0.2325 -0.3356 -0.0180 15 F :dzz 0.0848 0.1053 -0.0000 -0.4417 -0.2712 -0.0000 16 F :dxx 0.6232 -0.1755 -0.1151 -1.1575 -0.9656 -0.2053 17 F :dyy 0.6232 -0.1755 0.1151 -1.1575 -0.9656 0.2053 18 F :dzz 1.0300 1.0696 -0.0000 -0.6891 -1.3686 -0.0000 19 F :fxxz -0.0244 0.0148 0.0248 -0.0376 0.0409 -0.0109 20 F :fyyz -0.0244 0.0148 -0.0248 -0.0376 0.0409 0.0109 21 F :fzzz -0.0210 0.0260 0.0000 -0.0247 0.0310 0.0000 22 F :fxxz -0.4822 0.7824 -0.3066 -0.5028 0.4255 0.0852 23 F :fyyz -0.4822 0.7824 0.3066 -0.5028 0.4255 -0.0852 24 F :fzzz -0.5141 0.7409 0.0000 -0.4788 0.4807 0.0000 25 F :g500 0.0186 0.0136 0.0113 -0.0218 -0.0581 0.0458 26 F :g500 0.0371 0.0272 -0.0000 -0.0435 -0.1162 -0.0000 27 F :g500 0.0269 0.0017 0.0092 -0.1098 -0.0811 0.0561 28 F :g500 0.0186 0.0136 -0.0113 -0.0218 -0.0581 -0.0458 29 F :g500 0.0269 0.0017 -0.0092 -0.1098 -0.0811 -0.0561 30 F :g500 0.0158 -0.0102 -0.0000 -0.0632 -0.0302 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524 2 F :px -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680 3 F :px -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245 4 F :px -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536 5 F :dxz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316 6 F :dxz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525 7 F :dxz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125 8 F :fxxx -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703 9 F :fxyy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703 10 F :fxzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726 11 F :fxxx -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512 12 F :fxyy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512 13 F :fxzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251 14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166 15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166 16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188 Orbital 8 9 10 11 1 F :px 0.0135 0.0000 -1.1370 5.1169 2 F :px 0.2410 -0.0000 0.4903 -2.4402 3 F :px -0.5277 -0.0000 1.5262 -5.5351 4 F :px -0.0149 -0.0000 0.1989 -1.0513 5 F :dxz -0.1186 0.0000 0.0383 0.0117 6 F :dxz 0.0127 -0.0000 -0.1279 -0.4101 7 F :dxz 0.4763 0.0000 -0.1276 -0.0341 8 F :fxxx -0.0069 0.0008 -0.0701 0.0120 9 F :fxyy -0.0069 -0.0023 -0.0701 0.0120 10 F :fxzz 0.0415 0.0000 0.1536 0.1472 11 F :fxxx 0.2096 -0.0140 -0.1454 0.5509 12 F :fxyy 0.2096 0.0419 -0.1454 0.5509 13 F :fxzz -0.3305 0.0000 -0.2068 0.4894 14 F :g500 -0.0747 -0.1378 0.1700 0.0783 15 F :g500 -0.0747 0.4133 0.1700 0.0783 16 F :g500 -0.0970 0.0000 -0.1369 0.0301 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524 2 F :py -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680 3 F :py -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245 4 F :py -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536 5 F :dyz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316 6 F :dyz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525 7 F :dyz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125 8 F :fxxy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703 9 F :fyyy -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703 10 F :fyzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726 11 F :fxxy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512 12 F :fyyy -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512 13 F :fyzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251 14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166 15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166 16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188 Orbital 8 9 10 11 1 F :py 0.0135 0.0000 -1.1370 5.1169 2 F :py 0.2410 -0.0000 0.4903 -2.4402 3 F :py -0.5277 -0.0000 1.5262 -5.5351 4 F :py -0.0149 -0.0000 0.1989 -1.0513 5 F :dyz -0.1186 0.0000 0.0383 0.0117 6 F :dyz 0.0127 -0.0000 -0.1279 -0.4101 7 F :dyz 0.4763 -0.0000 -0.1276 -0.0341 8 F :fxxy -0.0069 -0.0023 -0.0701 0.0120 9 F :fyyy -0.0069 0.0008 -0.0701 0.0120 10 F :fyzz 0.0415 0.0000 0.1536 0.1472 11 F :fxxy 0.2096 0.0419 -0.1454 0.5509 12 F :fyyy 0.2096 -0.0140 -0.1454 0.5509 13 F :fyzz -0.3305 0.0000 -0.2068 0.4894 14 F :g500 -0.0747 0.4133 0.1700 0.0783 15 F :g500 -0.0747 -0.1378 0.1700 0.0783 16 F :g500 -0.0970 0.0000 -0.1369 0.0301 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0097 -0.0282 0.1423 -0.0137 0.0000 -0.1778 -0.0417 2 F :dxy 0.0508 -0.0062 0.0359 -0.1705 -0.0000 3.9465 0.7086 3 F :dxy 0.6353 0.2303 -0.4106 0.0321 -0.0000 0.1018 -0.0140 4 F :fxyz -0.0021 -0.0496 -0.0217 -0.1053 0.0000 -0.1382 0.8020 5 F :fxyz -0.0044 0.6132 0.1705 0.1200 0.0000 0.0463 -0.3172 6 F :g500 -0.0127 -0.0226 0.0916 -0.0580 -0.2027 -0.5039 -0.1024 7 F :g500 -0.0127 -0.0226 0.0916 -0.0580 0.2027 -0.5039 -0.1024 8 F :g500 -0.0123 -0.0184 0.1121 0.4264 0.0000 -0.4724 -0.0252 Orbital 8 1 F :dxy -3.7810 2 F :dxy 15.3070 3 F :dxy -0.4234 5 F :fxyz 0.0142 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6320 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7086 -0.0035 0.0035 -0.0467 0.0960 0.0000 0.0851 2 F :s 0.0063 0.6741 -0.2570 -0.4034 0.0444 0.0000 0.3904 3 F :s 0.0004 0.0045 0.2613 0.2400 -1.5051 0.0000 0.1349 4 F :s -0.0025 0.0210 -0.8689 1.4176 -1.2160 -0.0000 -5.3131 5 F :s -0.0027 0.0584 -5.1030 -1.9610 16.6574 0.0000 -2.7689 6 F :pz -0.0097 0.2272 0.1318 0.7601 0.2294 -0.0000 0.7284 7 F :pz 0.0059 -0.0023 -0.0775 0.1105 0.0033 -0.0000 -0.7261 8 F :pz 0.0041 -0.0436 1.3625 -1.2809 -0.6747 0.0000 7.6276 9 F :pz 0.0024 -0.0337 2.7330 -0.3393 -4.5924 -0.0000 1.7178 10 F :dxx -0.0005 0.0024 0.0023 0.0078 -0.0428 -0.0014 -0.0083 11 F :dyy -0.0005 0.0024 0.0023 0.0078 -0.0428 0.0014 -0.0083 12 F :dzz -0.0002 -0.0000 -0.0140 0.0316 -0.0276 -0.0000 -0.0821 13 F :dxx 0.0007 0.0009 0.0036 0.0234 -0.1023 -0.0408 -0.0393 14 F :dyy 0.0007 0.0009 0.0036 0.0234 -0.1023 0.0408 -0.0393 15 F :dzz -0.0005 -0.0027 0.0805 -0.0246 -0.1416 0.0000 0.2301 16 F :dxx 0.0002 0.0065 0.2025 0.2440 -1.3684 -0.4666 -0.1169 17 F :dyy 0.0002 0.0065 0.2025 0.2440 -1.3684 0.4666 -0.1169 18 F :dzz 0.0002 -0.0014 -0.4171 0.9287 -0.9205 -0.0000 -2.9229 22 F :fxxz -0.0001 0.0019 -0.0504 0.0540 0.0333 0.0076 -0.3565 23 F :fyyz -0.0001 0.0019 -0.0504 0.0540 0.0333 -0.0076 -0.3565 24 F :fzzz 0.0000 0.0028 0.0380 -0.0323 -0.0345 0.0000 -0.0081 25 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 0.0097 0.0053 26 F :g500 -0.0002 0.0007 0.0074 0.0029 -0.0333 0.0000 0.0106 27 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 0.0071 -0.0265 28 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 -0.0097 0.0053 29 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 -0.0071 -0.0265 30 F :g500 -0.0001 0.0002 -0.0137 0.0183 -0.0052 -0.0000 -0.0637 Orbital 8 9 10 11 12 1 F :s 0.2238 0.0769 0.0090 0.0000 0.3925 2 F :s 1.3240 0.3150 0.0591 -0.0000 0.8405 3 F :s -3.2369 1.1265 -1.8787 -0.0000 -7.1363 4 F :s 2.2865 -15.3703 -0.5645 0.0000 10.3296 5 F :s 16.5080 -5.0569 4.5222 -0.0000 11.9709 6 F :pz -0.0343 -0.2630 0.5848 0.0000 -0.1089 7 F :pz 0.0299 -6.2727 -4.5171 0.0000 -0.0837 8 F :pz -1.8283 36.4316 17.7655 -0.0000 -1.3482 9 F :pz -3.5966 2.0572 -1.3757 0.0000 -2.0862 10 F :dxx -0.0851 0.0097 -0.0162 -0.0817 -0.1721 11 F :dyy -0.0851 0.0097 -0.0162 0.0817 -0.1721 12 F :dzz -0.0564 -0.1445 0.0029 0.0000 -0.1820 13 F :dxx -0.2332 -0.0507 -0.0987 -0.0050 -0.5422 14 F :dyy -0.2332 -0.0507 -0.0987 0.0050 -0.5422 15 F :dzz -0.2828 0.6960 -0.2390 -0.0000 -0.5786 16 F :dxx -2.4136 -0.3218 -1.3005 0.3300 -2.5925 17 F :dyy -2.4136 -0.3218 -1.3005 -0.3300 -2.5925 18 F :dzz -1.2130 -6.6275 -2.1528 0.0000 -1.8505 19 F :fxxz 0.0024 -0.0644 -0.0661 0.0044 0.0105 20 F :fyyz 0.0024 -0.0644 -0.0661 -0.0044 0.0105 21 F :fzzz 0.0070 -0.0468 -0.0384 -0.0000 0.0131 22 F :fxxz 0.0842 -2.5385 -1.6170 -0.0350 0.0879 23 F :fyyz 0.0842 -2.5385 -1.6170 0.0350 0.0879 24 F :fzzz -0.0421 -1.8304 -2.0910 0.0000 0.0115 25 F :g500 -0.0341 0.0212 -0.0186 -0.0528 -0.0675 26 F :g500 -0.0682 0.0424 -0.0371 -0.0000 -0.1351 27 F :g500 -0.0539 -0.0327 0.0001 -0.0447 -0.1323 28 F :g500 -0.0341 0.0212 -0.0186 0.0528 -0.0675 29 F :g500 -0.0539 -0.0327 0.0001 0.0447 -0.1323 30 F :g500 -0.0141 -0.1476 0.0118 0.0000 -0.0684 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909 2 F :px -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368 3 F :px 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006 4 F :px 0.0849 -2.0278 1.4077 -0.2172 0.0000 1.1243 -0.2706 5 F :dxz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654 6 F :dxz 0.0027 -0.0124 -0.0035 -0.0144 0.0000 0.2032 0.1913 7 F :dxz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867 8 F :fxxx 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362 9 F :fxyy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362 10 F :fxzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819 11 F :fxxx 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725 12 F :fxyy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725 13 F :fxzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856 14 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515 15 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515 Orbital 8 9 10 11 1 F :px -0.0649 -0.0000 -2.4260 4.6086 2 F :px -0.3878 0.0000 1.2414 -1.9504 3 F :px 2.2479 -0.0000 1.8119 -5.8180 4 F :px 0.2682 0.0000 0.1882 -0.9005 5 F :dxz -0.2016 0.0000 0.0303 -0.1039 6 F :dxz 0.1794 -0.0000 1.6710 1.5932 7 F :dxz -1.6741 -0.0000 1.0524 0.2777 8 F :fxxx 0.0181 0.0135 -0.0479 0.0167 9 F :fxyy 0.0181 -0.0404 -0.0479 0.0167 10 F :fxzz -0.0508 0.0000 0.0416 0.0506 11 F :fxxx -0.2371 0.0105 -0.1754 0.5733 12 F :fxyy -0.2371 -0.0315 -0.1754 0.5733 13 F :fxzz 0.9998 0.0000 -0.8180 0.4570 14 F :g500 -0.1112 -0.1523 -0.3245 -0.2503 15 F :g500 -0.1112 0.4568 -0.3245 -0.2503 16 F :g500 -0.1206 0.0000 0.0459 -0.1173 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909 2 F :py -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368 3 F :py 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006 4 F :py 0.0849 -2.0278 1.4077 -0.2172 -0.0000 1.1243 -0.2706 5 F :dyz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654 6 F :dyz 0.0027 -0.0124 -0.0035 -0.0144 -0.0000 0.2032 0.1913 7 F :dyz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867 8 F :fxxy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362 9 F :fyyy 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362 10 F :fyzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819 11 F :fxxy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725 12 F :fyyy 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725 13 F :fyzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856 14 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515 15 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515 Orbital 8 9 10 11 1 F :py -0.0649 0.0000 -2.4260 4.6086 2 F :py -0.3878 -0.0000 1.2414 -1.9504 3 F :py 2.2479 -0.0000 1.8119 -5.8180 4 F :py 0.2682 0.0000 0.1882 -0.9005 5 F :dyz -0.2016 0.0000 0.0303 -0.1039 6 F :dyz 0.1794 -0.0000 1.6710 1.5932 7 F :dyz -1.6741 -0.0000 1.0524 0.2777 8 F :fxxy 0.0181 -0.0404 -0.0479 0.0167 9 F :fyyy 0.0181 0.0135 -0.0479 0.0167 10 F :fyzz -0.0508 0.0000 0.0416 0.0506 11 F :fxxy -0.2371 -0.0315 -0.1754 0.5733 12 F :fyyy -0.2371 0.0105 -0.1754 0.5733 13 F :fyzz 0.9998 0.0000 -0.8180 0.4570 14 F :g500 -0.1112 0.4568 -0.3245 -0.2503 15 F :g500 -0.1112 -0.1523 -0.3245 -0.2503 16 F :g500 -0.1206 0.0000 0.0459 -0.1173 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0028 0.1633 -0.0079 0.0000 0.0780 -0.2012 0.0557 2 F :dxy 0.0816 0.0100 0.0114 -0.0000 -2.0299 3.5902 -0.6252 3 F :dxy 0.9331 -0.6600 -0.4362 -0.0000 -0.2162 0.0762 0.2444 4 F :fxyz 0.0032 -0.0087 -0.0771 0.0000 0.1806 0.2227 0.7983 5 F :fxyz -0.0151 0.0700 1.0664 -0.0000 0.2301 0.0694 -0.7094 6 F :g500 -0.0194 0.1056 -0.0031 -0.2055 0.3271 -0.4131 0.0394 7 F :g500 -0.0194 0.1056 -0.0031 0.2055 0.3271 -0.4131 0.0394 8 F :g500 -0.0143 0.0894 0.0016 0.0000 -0.2057 -0.7332 0.3293 Orbital 8 1 F :dxy -3.7978 2 F :dxy 15.3536 3 F :dxy -0.4909 5 F :fxyz -0.0157 6 F :g500 -1.6338 7 F :g500 -1.6338 8 F :g500 -1.6302 Total CPU time used in SIRIUS : 0.58 seconds Total wall time used in SIRIUS : 0.28 seconds Date and time (Linux) : Wed Jan 22 20:01:05 2020 Host name : nazare013.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.1621730537531221 Iter. 1: Coupled cluster CC2 energy : -199.1621430966243054 Iter. 2: Coupled cluster CC2 energy : -199.1648948668275807 Iter. 3: Coupled cluster CC2 energy : -199.1651178748906261 Iter. 4: Coupled cluster CC2 energy : -199.1650524919378995 Iter. 5: Coupled cluster CC2 energy : -199.1650525237391207 Iter. 6: Coupled cluster CC2 energy : -199.1650535061909579 Iter. 7: Coupled cluster CC2 energy : -199.1650536596654888 Iter. 8: Coupled cluster CC2 energy : -199.1650536402041780 Iter. 9: Coupled cluster CC2 energy : -199.1650536418489139 CC2 energy converged to within 0.10D-07 is -199.165053641849 Final 2-norm of the CC vector function: 2.79350375D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5537679839 Total MP2 energy: -199.1621730538 Total CC2 energy: -199.1650536418 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8188810751 22.2828875557 2 0.8772854460 23.8721513342 3 1.0029431455 27.2914712742 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.346172566791637 @@ 1 2 -198.287768195803267 @@ 1 3 -198.162110496303598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9379 % Double Excitation Contribution : 3.0621 % ||T1||/||T2|| : 5.6265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.691665 | | 7 7 | 1 1 | 183 | | -0.691665 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.035799 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.035799 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044342 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044342 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.036287 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.036287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1435 % Double Excitation Contribution : 3.8565 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.674053 | | 7 7 | 1 1 | 183 | | 0.674053 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.045511 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.075066 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.045511 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.040109 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.040109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6506 % Double Excitation Contribution : 3.3494 % ||T1||/||T2|| : 5.3718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.946667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.039052 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.049937 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.049937 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036603 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7811343373 21.2557465719 2 0.8045435097 21.8927425567 3 0.9602669477 26.1301928581 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.383919304547049 @@ 1 2 -198.360510132124801 @@ 1 3 -198.204786694143820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.4395 % / 0.5332 % ||T1||/||T2|| : 10.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.678222 | | 7 7 | 1 1 | 183 | | 0.678222 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.030984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8717 % Double Excitation Contribution (+/-): 0.3520 % / 0.7763 % ||T1||/||T2|| : 9.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.694167 | | 7 7 | 1 1 | 183 | | 0.694167 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.036196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8338 % Double Excitation Contribution (+/-): 0.4046 % / 0.7616 % ||T1||/||T2|| : 9.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959494 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.025082 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.025082 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021598 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5178902400 14.0925102992 2 0.7507843971 20.4298826893 3 0.9855347643 26.8177651237 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.647163401848871 @@ 2 2 -198.414269244714234 @@ 2 3 -198.179518877548162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7240 % Double Excitation Contribution : 3.2760 % ||T1||/||T2|| : 5.4337 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 | 111 | | 0.932375 | | 5 6 | 2 1 | 112 | | 0.282833 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.036897 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.052675 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.045289 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.036384 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.048808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0877 % Double Excitation Contribution : 2.9123 % ||T1||/||T2|| : 5.7738 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 | 111 | | -0.277310 | | 5 6 | 2 1 | 112 | | 0.924240 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.046864 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.039058 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.044737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1255 % Double Excitation Contribution : 4.8745 % ||T1||/||T2|| : 4.4175 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 | 46 | | 0.956968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.052627 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.054350 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.047207 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.055393 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.077856 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.045298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4795839914 13.0501442499 2 0.7116840103 19.3659070407 3 0.9624713259 26.1901770388 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.685469650488670 @@ 2 2 -198.453369631537129 @@ 2 3 -198.202582315998228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9554 % Double Excitation Contribution (+/-): 0.3371 % / 0.7075 % ||T1||/||T2|| : 9.7330 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 | 111 | | 0.895218 | | 5 6 | 2 1 | 112 | | 0.396726 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.023538 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.023640 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.020904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9463 % Double Excitation Contribution (+/-): 0.3316 % / 0.7221 % ||T1||/||T2|| : 9.6906 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 | 111 | | -0.394034 | | 5 6 | 2 1 | 112 | | 0.889735 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.021445 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.022213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4059 % Double Excitation Contribution (+/-): 0.5201 % / 1.0740 % ||T1||/||T2|| : 7.8569 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 | 46 | | 0.939072 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.025711 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.034842 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.025433 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.037423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5178902400 14.0925102992 2 0.7507843971 20.4298826893 3 0.9855347643 26.8177651237 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.647163401848843 @@ 3 2 -198.414269244714205 @@ 3 3 -198.179518877548162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7240 % Double Excitation Contribution : 3.2760 % ||T1||/||T2|| : 5.4337 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 | 119 | | 0.932375 | | 5 7 | 2 1 | 120 | | 0.282833 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.036897 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.045289 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.052675 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.036384 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.048808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0877 % Double Excitation Contribution : 2.9123 % ||T1||/||T2|| : 5.7738 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 | 119 | | -0.277310 | | 5 7 | 2 1 | 120 | | 0.924240 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.039058 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.046864 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.044737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1255 % Double Excitation Contribution : 4.8745 % ||T1||/||T2|| : 4.4175 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 | 54 | | 0.956968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.052627 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.047207 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.054350 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.045298 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.055393 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.077856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044157 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4795839914 13.0501442499 2 0.7116840103 19.3659070407 3 0.9624713259 26.1901770388 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.685469650488642 @@ 3 2 -198.453369631537100 @@ 3 3 -198.202582315998228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9554 % Double Excitation Contribution (+/-): 0.3371 % / 0.7075 % ||T1||/||T2|| : 9.7330 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 | 119 | | 0.895218 | | 5 7 | 2 1 | 120 | | 0.396726 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.023538 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.023640 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.020904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9463 % Double Excitation Contribution (+/-): 0.3316 % / 0.7221 % ||T1||/||T2|| : 9.6906 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 | 119 | | -0.394034 | | 5 7 | 2 1 | 120 | | 0.889735 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.022213 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.021445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4059 % Double Excitation Contribution (+/-): 0.5201 % / 1.0740 % ||T1||/||T2|| : 7.8569 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 | 54 | | 0.939072 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.025711 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.034842 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.025433 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.037423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025251 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8187029278 22.2780399213 2 0.8188813913 22.2828961612 3 1.0661003366 29.0100658643 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.346350714081495 @@ 4 2 -198.346172250544441 @@ 4 3 -198.098953305295822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6638 % Double Excitation Contribution : 3.3362 % ||T1||/||T2|| : 5.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.689868 | | 7 6 | 1 1 | 71 | | 0.690068 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.040279 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.040278 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.040266 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.040265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4759 % Double Excitation Contribution : 3.5241 % ||T1||/||T2|| : 5.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.689920 | | 7 6 | 1 1 | 71 | | 0.690110 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.045873 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.042602 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042591 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.045862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1148 % Double Excitation Contribution : 4.8852 % ||T1||/||T2|| : 4.4125 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 | 40 | | 0.685882 | | 3 2 | 1 1 | 25 | | 0.685917 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.056784 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.056781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044205 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8045438943 21.8927530208 2 0.8191967842 22.2914784398 3 1.0584629030 28.8022407267 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.360509747578902 @@ 4 2 -198.345856857599813 @@ 4 3 -198.106590738803959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8717 % Double Excitation Contribution (+/-): 0.3520 % / 0.7762 % ||T1||/||T2|| : 9.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694169 | | 7 6 | 1 1 | 71 | | 0.694166 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.004971 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.004256 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004868 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006899 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004789 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.004971 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006899 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004789 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004868 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004480 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004953 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.004256 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004953 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004480 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.005848 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007407 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006248 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.005848 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007407 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006248 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004330 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006120 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009885 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004874 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006478 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008899 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011691 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007111 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008558 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006368 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007315 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.018915 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.008758 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.004456 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.015118 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009012 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007658 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.017277 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.009504 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.008071 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013223 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.014038 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008096 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007035 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007111 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008558 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006368 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007315 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.017277 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.008071 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009504 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013223 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.014038 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008096 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007035 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.018915 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008758 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.004456 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.015119 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.009011 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007658 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004330 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006120 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009885 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008899 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011691 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004874 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006478 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.017562 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.017821 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005972 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006856 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.010494 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008808 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007920 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.006380 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.007986 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004709 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.010494 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008808 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007920 | | 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004326 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.007986 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004708 | | 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004326 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008644 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007544 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006771 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006380 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.005648 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.005448 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.008037 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | 0.005107 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007625 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.005648 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.005448 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.008037 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | 0.005107 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.017562 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.017821 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005972 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006856 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007626 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008644 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007544 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.004249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution (+/-): 0.3734 % / 0.8551 % ||T1||/||T2|| : 8.9666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.697588 | | 7 6 | 1 1 | 71 | | 0.697588 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005025 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.005128 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004863 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007047 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004863 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005025 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007047 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004863 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004863 | | 7 6 5 5 | 1 1 2 2 | 96 96 | (-) 13966 | -0.004574 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004547 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.005127 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.004547 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.004655 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.004655 | | 8 5 6 6 | 3 10 1 1 | 113 120 | (-) 17487 | -0.004695 | | 8 5 6 6 | 2 11 1 1 | 112 121 | (-) 17632 | -0.004695 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.006968 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007654 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006808 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.006968 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007654 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.006808 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006205 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010026 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004936 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006562 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009044 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011878 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007222 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008688 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006448 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007401 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.022023 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.008959 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.004476 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.015634 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009247 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007767 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.018712 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.010247 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.007843 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013698 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.014391 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008253 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007078 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.007222 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.008688 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.006448 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007401 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018712 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007843 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.010247 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013698 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.014391 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008253 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007078 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022023 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008959 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.004476 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015634 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009247 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007767 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.006205 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.010026 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.009044 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011878 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004936 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006562 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018002 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.018253 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.006071 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006970 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.010942 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009032 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008077 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006518 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.009778 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004834 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.010942 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009032 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008077 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.009778 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004834 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.009117 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007601 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006594 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006518 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.005754 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | 0.005567 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.008197 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | -0.005197 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007768 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.005754 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.005567 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.008197 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | 0.005197 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.018002 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.018253 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.006071 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006970 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007768 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.009117 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007601 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006594 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.004593 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.004593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.004434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2727 % Double Excitation Contribution (+/-): 0.5570 % / 1.1704 % ||T1||/||T2|| : 7.5427 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 | 40 | | 0.693500 | | 3 2 | 1 1 | 25 | | 0.693487 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.027699 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.027699 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.028835 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.028836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026286 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6485209930 17.6471539087 2 0.6712604050 18.2659247858 3 0.9342597531 25.4225010934 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.516532648850045 @@ 5 2 -198.493793236835273 @@ 5 3 -198.230793888752430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6060 % Double Excitation Contribution : 3.3940 % ||T1||/||T2|| : 5.3351 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 | 169 | | 0.692995 | | 3 7 | 1 1 | 184 | | -0.692995 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.054972 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.041785 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.054972 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.041785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2003 % Double Excitation Contribution : 3.7997 % ||T1||/||T2|| : 5.0317 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 | 169 | | 0.686665 | | 3 7 | 1 1 | 184 | | 0.686665 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.055693 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045340 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.041761 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045340 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.055693 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.041761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5293 % Double Excitation Contribution : 3.4707 % ||T1||/||T2|| : 5.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.952919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.066749 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.046215 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.046215 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050988 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | -0.039545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037260 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6179475882 16.8152092455 2 0.6376952855 17.3525714239 3 0.8829836793 24.0272081493 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.547106053599236 @@ 5 2 -198.527358356301932 @@ 5 3 -198.282069962523025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9513 % Double Excitation Contribution (+/-): 0.3971 % / 0.6516 % ||T1||/||T2|| : 9.7135 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 | 169 | | 0.695708 | | 3 7 | 1 1 | 184 | | 0.695708 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.005626 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.005626 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.008103 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.008103 | | 5 1 1 1 | 24 4 2 2 | 52 31 | (-) 5992 | -0.005063 | | 5 1 1 1 | 11 4 3 2 | 67 31 | (-) 6007 | -0.005063 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.017694 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.017694 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.006903 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006903 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004604 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004702 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004604 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004702 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | 0.006373 | | 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | 0.007844 | | 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | 0.004741 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | 0.007052 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | 0.006373 | | 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.007844 | | 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | 0.004741 | | 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.006742 | | 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006742 | | 1 5 5 5 | 21 6 1 2 | 135 145 | (-) 28647 | -0.004177 | | 1 5 5 5 | 9 6 2 2 | 150 145 | (-) 28662 | -0.004177 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004099 | | 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | -0.009601 | | 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004421 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.014191 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.016866 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | 0.005337 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | -0.008256 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.008302 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.010787 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.006498 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.006814 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | -0.005468 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.006541 | | 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | 0.005594 | | 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.007970 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.007622 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.008652 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.009787 | | 7 6 3 6 | 9 5 1 1 | 108 172 | (-) 33966 | 0.004252 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.004348 | | 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006696 | | 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.007650 | | 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.008444 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008043 | | 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | 0.005910 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.019751 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004099 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.008302 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.010787 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.006498 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.006814 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.005468 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.006541 | | 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | -0.009601 | | 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004421 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.019368 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.004348 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006708 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006696 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.007318 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.007650 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (+) 36527 | -0.004166 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.008444 | | 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.005594 | | 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.007970 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.007622 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.008652 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.009787 | | 7 7 3 7 | 9 5 1 1 | 108 187 | (-) 36936 | 0.004252 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008043 | | 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.005910 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.016866 | | 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | -0.008256 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.019751 | | 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | 0.005510 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.017868 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005937 | | 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004742 | | 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.007376 | | 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | 0.004492 | | 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | -0.004492 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005371 | | 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.004520 | | 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004543 | | 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004543 | | 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | 0.005510 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.017868 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005937 | | 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004742 | | 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004492 | | 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.007376 | | 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004492 | | 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004543 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005371 | | 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.004520 | | 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004543 | | 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | -0.007052 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.019368 | | 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.007318 | | 6 7 3 6 | 3 1 1 1 | 42 71 | (+) 88680 | 0.004166 | | 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006708 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.014191 | | 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | -0.005337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.004096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.3701 % / 0.7832 % ||T1||/||T2|| : 9.2579 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 | 169 | | -0.699740 | | 3 7 | 1 1 | 184 | | 0.699740 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.022347 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0327 % Double Excitation Contribution (+/-): 0.3397 % / 0.6276 % ||T1||/||T2|| : 10.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.887224 | | 5 1 | 2 3 | 58 | | 0.415050 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.022328 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.020408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019671 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5617148424 15.2850383925 2 0.7322408661 19.9252875409 3 0.9342957861 25.4234816002 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.603338799467110 @@ 6 2 -198.432812775777194 @@ 6 3 -198.230757855788909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5076 % Double Excitation Contribution : 3.4924 % ||T1||/||T2|| : 5.2568 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 | 112 | | 0.967215 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.050521 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.039638 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.048018 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044083 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.038647 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.058675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3155 % Double Excitation Contribution : 3.6845 % ||T1||/||T2|| : 5.1128 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 | 113 | | 0.961491 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.049857 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.062579 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.053231 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.044848 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.039650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4503 % Double Excitation Contribution : 4.5497 % ||T1||/||T2|| : 4.5803 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 | 46 | | 0.911242 | | 5 2 | 2 1 | 47 | | 0.307785 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.075940 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.052300 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.043262 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | 0.049780 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | 0.043029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042660 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5485666259 14.9272572224 2 0.7293812201 19.8474726155 3 0.9001779497 24.4950880455 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.616487015937196 @@ 6 2 -198.435672421753935 @@ 6 3 -198.264875692188326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.3850 % / 0.7839 % ||T1||/||T2|| : 9.1953 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 | 112 | | 0.980124 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.025184 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024808 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.024069 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.021756 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.026302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7290 % Double Excitation Contribution (+/-): 0.4072 % / 0.8638 % ||T1||/||T2|| : 8.8137 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 | 113 | | 0.975798 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.025164 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.024595 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.029847 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.024078 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.026866 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.022642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5370 % Double Excitation Contribution (+/-): 0.4686 % / 0.9944 % ||T1||/||T2|| : 8.2068 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 | 46 | | 0.872459 | | 5 2 | 2 1 | 47 | | 0.423031 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.036115 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.031900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024191 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5617148424 15.2850383925 2 0.7322408661 19.9252875409 3 0.9342957861 25.4234816002 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.603338799467053 @@ 7 2 -198.432812775777165 @@ 7 3 -198.230757855788909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5076 % Double Excitation Contribution : 3.4924 % ||T1||/||T2|| : 5.2568 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 | 120 | | 0.967215 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.050521 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.039638 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.038647 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044083 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.048018 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.058675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3155 % Double Excitation Contribution : 3.6845 % ||T1||/||T2|| : 5.1128 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 | 121 | | 0.961491 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.049857 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.053231 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.062579 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.039650 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.044848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4503 % Double Excitation Contribution : 4.5497 % ||T1||/||T2|| : 4.5803 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 | 54 | | 0.911242 | | 5 3 | 2 1 | 55 | | 0.307785 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.075940 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.043262 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.052300 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | 0.043029 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | 0.049780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042660 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5485666259 14.9272572224 2 0.7293812201 19.8474726155 3 0.9001779497 24.4950880456 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.616487015937139 @@ 7 2 -198.435672421753907 @@ 7 3 -198.264875692188326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.3850 % / 0.7839 % ||T1||/||T2|| : 9.1953 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 | 120 | | 0.980124 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.025184 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024808 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.021756 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.024069 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.026302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7290 % Double Excitation Contribution (+/-): 0.4072 % / 0.8638 % ||T1||/||T2|| : 8.8137 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 | 121 | | 0.975798 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.025164 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.024078 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.024595 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.026866 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.029847 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.022642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5370 % Double Excitation Contribution (+/-): 0.4686 % / 0.9944 % ||T1||/||T2|| : 8.2068 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 | 54 | | 0.872459 | | 5 3 | 2 1 | 55 | | 0.423031 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.036115 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.031900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024191 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6485206957 17.6471458201 2 0.6517707257 17.7355836338 3 1.2373039472 33.6687530917 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.516532946101989 @@ 8 2 -198.513282916149080 @@ 8 3 -197.927749694650970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6060 % Double Excitation Contribution : 3.3940 % ||T1||/||T2|| : 5.3351 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 | 86 | | 0.692993 | | 3 6 | 1 1 | 71 | | 0.692997 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.040210 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7082 % Double Excitation Contribution : 3.2918 % ||T1||/||T2|| : 5.4202 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 | 86 | | 0.693204 | | 3 6 | 1 1 | 71 | | -0.693198 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.036724 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.036724 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.040039 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0154 % Double Excitation Contribution : 4.9846 % ||T1||/||T2|| : 4.3660 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 | 40 | | 0.687359 | | 7 2 | 1 1 | 25 | | 0.687213 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.056536 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.056549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044652 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6376953248 17.3525724922 2 0.6526469864 17.7594278991 3 1.2302497837 33.4767995387 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.527358317043991 @@ 8 2 -198.512406655495852 @@ 8 3 -197.934803858141549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.3701 % / 0.7831 % ||T1||/||T2|| : 9.2580 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 | 86 | | 0.699736 | | 3 6 | 1 1 | 71 | | 0.699744 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.005768 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005768 | | 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | -0.005211 | | 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.005211 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008237 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.008237 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005169 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.004845 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005169 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004845 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006970 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006970 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.018328 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.018328 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004779 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.005901 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.007241 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.008867 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008867 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.007241 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004779 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007751 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007751 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.009262 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.007375 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016288 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008178 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005771 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006880 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007527 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007754 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008169 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008976 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008976 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007527 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007754 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.007375 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.005771 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006880 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.009262 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008031 | | 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004437 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008031 | | 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | 0.004437 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.005618 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.018082 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.006076 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.004984 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004863 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007048 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004823 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004871 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005184 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004587 | | 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004324 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004516 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004609 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | -0.006788 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | 0.004553 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.005618 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.018081 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006076 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.004984 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.007048 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004823 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004863 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005184 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004587 | | 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | 0.004324 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004871 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004609 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004516 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | -0.004553 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.005901 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.004590 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.008589 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006196 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007922 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011630 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006746 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.006823 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.005599 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006599 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.019372 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008184 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.014276 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008169 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007836 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016289 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.017591 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008178 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007462 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.009173 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.013781 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007533 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006746 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006823 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005599 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006598 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.017591 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007462 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009173 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013781 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007533 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019373 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008184 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.014276 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007836 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.004590 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008589 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007922 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011630 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.004296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7722 % Double Excitation Contribution (+/-): 0.3915 % / 0.8364 % ||T1||/||T2|| : 8.9691 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 | 86 | | 0.700594 | | 3 6 | 1 1 | 71 | | -0.700590 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.005826 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005826 | | 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | 0.005260 | | 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.005260 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008320 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.008320 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005463 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005153 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005463 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005153 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007033 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007033 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.018567 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.018567 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004826 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006086 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007356 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.009036 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009037 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.007356 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004826 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007840 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007840 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011246 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.008839 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.017004 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008723 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004644 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006661 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006649 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007956 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007998 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008283 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009094 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009094 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007956 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007998 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.008840 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006661 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006649 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.011246 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008172 | | 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004472 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008172 | | 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | -0.004472 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.005677 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.018323 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.006130 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005031 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004881 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007137 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004881 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005237 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004633 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004557 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004557 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.006479 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.005157 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.005677 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.018323 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006130 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005031 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007137 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004881 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004881 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.005237 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004633 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004557 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004557 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005158 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.006087 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.004630 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008681 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006255 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008026 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011772 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006822 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006903 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005649 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006653 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.019745 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008271 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.016376 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008283 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007965 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017004 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018451 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.008722 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007281 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004644 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009293 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.013970 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007580 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006822 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006903 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005649 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006653 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.018452 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007281 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009293 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013969 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007580 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019746 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008271 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.016375 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007965 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.004630 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008680 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008027 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011772 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.004432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2323 % Double Excitation Contribution (+/-): 0.5639 % / 1.2038 % ||T1||/||T2|| : 7.4545 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 | 40 | | 0.697816 | | 7 2 | 1 1 | 25 | | 0.697859 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.027375 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.028567 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.027374 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.028565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026591 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.1650536418489139 Iter. 1: Coupled cluster CCSD energy : -199.1610036782531949 Iter. 2: Coupled cluster CCSD energy : -199.1661963897397243 Iter. 3: Coupled cluster CCSD energy : -199.1666939922860706 Iter. 4: Coupled cluster CCSD energy : -199.1666750332707636 Iter. 5: Coupled cluster CCSD energy : -199.1666957233906032 Iter. 6: Coupled cluster CCSD energy : -199.1666942608378008 Iter. 7: Coupled cluster CCSD energy : -199.1666937034925127 Iter. 8: Coupled cluster CCSD energy : -199.1666935961121965 Iter. 9: Coupled cluster CCSD energy : -199.1666935478297091 Iter. 10: Coupled cluster CCSD energy : -199.1666935467877977 CCSD energy converged to within 0.10D-07 is -199.166693546788 Final 2-norm of the CC vector function: 2.89303537D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5537679839 Total RSTAR energy: -199.1650536418 Total CCSD energy: -199.1666935468 +--------------------------------------------+ ! 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: 92425 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 0.8246432789 22.4396850992 2 0.8902933855 24.2261153737 3 1.0087552882 27.4496277220 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.342050267855910 @@ 1 2 -198.276400161240389 @@ 1 3 -198.157938258553571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9490 % Double Excitation Contribution : 3.0510 % ||T1||/||T2|| : 5.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.690025 | | 7 7 | 1 1 | 183 | | -0.690025 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.037198 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.037198 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044047 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4259 % Double Excitation Contribution : 3.5741 % ||T1||/||T2|| : 5.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.670327 | | 7 7 | 1 1 | 183 | | 0.670327 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.042615 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.064086 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.042615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6710 % Double Excitation Contribution : 3.3290 % ||T1||/||T2|| : 5.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.938384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.041486 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.043956 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.043956 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.056624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036491 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.7850742539 21.3629571570 2 0.8101119529 22.0442676034 3 0.9637938100 26.2261636619 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.381619292857550 @@ 1 2 -198.356581593888336 @@ 1 3 -198.202899736831768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1398 % Double Excitation Contribution (+/-): 0.3783 % / 0.4819 % ||T1||/||T2|| : 10.7352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.674637 | | 7 7 | 1 1 | 183 | | 0.674637 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.2647 % / 0.7386 % ||T1||/||T2|| : 9.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.692290 | | 7 7 | 1 1 | 183 | | 0.692290 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.034274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9236 % Double Excitation Contribution (+/-): 0.3105 % / 0.7659 % ||T1||/||T2|| : 9.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956759 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.023009 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.023009 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.032085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020750 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.5245982285 14.2750439507 2 0.7531560539 20.4944187531 3 0.9929118135 27.0185048432 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.642095318318951 @@ 2 2 -198.413537492875179 @@ 2 3 -198.173781733309085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8403 % Double Excitation Contribution : 3.1597 % ||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 | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.925044 | | 5 6 | 2 1 | 112 | | 0.303876 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.039880 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.048764 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.038545 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.047137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8400 % Double Excitation Contribution : 3.1600 % ||T1||/||T2|| : 5.5359 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 | 111 | | -0.302017 | | 5 6 | 2 1 | 112 | | 0.914499 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.048153 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.037142 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.049952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0331 % Double Excitation Contribution : 4.9669 % ||T1||/||T2|| : 4.3742 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 | 46 | | 0.951544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.048224 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.052728 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.053140 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.087649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194970 Printed all double excitations greater than 0.044573 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.4833970385 13.1539025419 2 0.7135919278 19.4178241169 3 0.9674687684 26.3261643671 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.683296508239039 @@ 2 2 -198.453101618972454 @@ 2 3 -198.199224778423797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0318 % Double Excitation Contribution (+/-): 0.2595 % / 0.7088 % ||T1||/||T2|| : 10.1134 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 | 111 | | 0.882652 | | 5 6 | 2 1 | 112 | | 0.421076 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.022673 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.023298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.2698 % / 0.7911 % ||T1||/||T2|| : 9.6573 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 | 111 | | -0.422423 | | 5 6 | 2 1 | 112 | | 0.875290 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.021715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4443 % Double Excitation Contribution (+/-): 0.4181 % / 1.1376 % ||T1||/||T2|| : 7.9548 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 | 46 | | 0.928975 | | 1 2 | 2 1 | 47 | | -0.207349 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.025376 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.032375 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.029331 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.042819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.5245982285 14.2750439507 2 0.7531560539 20.4944187531 3 0.9929118135 27.0185048432 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.642095318318923 @@ 3 2 -198.413537492875179 @@ 3 3 -198.173781733309085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8403 % Double Excitation Contribution : 3.1597 % ||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 | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.925044 | | 5 7 | 2 1 | 120 | | 0.303876 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.039880 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.038545 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.048764 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.047137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8400 % Double Excitation Contribution : 3.1600 % ||T1||/||T2|| : 5.5359 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 | 119 | | -0.302017 | | 5 7 | 2 1 | 120 | | 0.914499 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.037142 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.048153 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.049952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0331 % Double Excitation Contribution : 4.9669 % ||T1||/||T2|| : 4.3742 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 | 54 | | 0.951544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.048224 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.052728 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.053140 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.087649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194970 Printed all double excitations greater than 0.044573 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.4833970385 13.1539025419 2 0.7135919278 19.4178241169 3 0.9674687684 26.3261643671 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.683296508239010 @@ 3 2 -198.453101618972454 @@ 3 3 -198.199224778423797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0318 % Double Excitation Contribution (+/-): 0.2595 % / 0.7088 % ||T1||/||T2|| : 10.1134 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 | 119 | | 0.882652 | | 5 7 | 2 1 | 120 | | 0.421076 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.022673 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.023298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.2698 % / 0.7911 % ||T1||/||T2|| : 9.6573 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 | 119 | | -0.422423 | | 5 7 | 2 1 | 120 | | 0.875290 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.021715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4443 % Double Excitation Contribution (+/-): 0.4181 % / 1.1376 % ||T1||/||T2|| : 7.9548 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 | 54 | | 0.928975 | | 1 3 | 2 1 | 55 | | -0.207349 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.025376 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.032375 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.029331 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.042819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.8246431653 22.4396820081 2 0.8250893382 22.4518229886 3 1.0739724265 29.2242763271 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.342050381451855 @@ 4 2 -198.341604208611898 @@ 4 3 -198.092721120336080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5010 % Double Excitation Contribution : 3.4990 % ||T1||/||T2|| : 5.2516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.688427 | | 7 6 | 1 1 | 71 | | 0.688428 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.046194 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.041695 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.041695 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.046194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8024 % Double Excitation Contribution : 3.1976 % ||T1||/||T2|| : 5.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.688676 | | 7 6 | 1 1 | 71 | | 0.688675 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.039472 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.039472 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.039472 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.039472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9780 % Double Excitation Contribution : 5.0220 % ||T1||/||T2|| : 4.3488 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 | 40 | | 0.683715 | | 3 2 | 1 1 | 25 | | 0.683776 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.062745 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.045779 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.045775 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.062739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194913 Printed all double excitations greater than 0.044820 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.8101144703 22.0443361059 2 0.8249074565 22.4468737366 3 1.0669894139 29.0342588900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.356579076470354 @@ 4 2 -198.341786090285353 @@ 4 3 -198.099704132871665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9968 % Double Excitation Contribution (+/-): 0.2647 % / 0.7385 % ||T1||/||T2|| : 9.9339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.692290 | | 7 6 | 1 1 | 71 | | 0.692290 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005063 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004771 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004878 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004541 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005063 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004878 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004541 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004771 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.005453 | | 8 6 6 5 | 4 1 1 2 | 114 96 | (-) 13984 | 0.004033 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005127 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005127 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.005453 | | 7 5 5 6 | 1 12 2 1 | 96 122 | (-) 17762 | 0.004033 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | 0.004092 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006189 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004541 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006189 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004541 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004677 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005678 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010797 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004276 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.007172 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008118 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011979 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.005813 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007495 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005412 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007046 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.018594 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.009114 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.005399 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.014806 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008215 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007872 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.015681 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.007478 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.007678 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.010815 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.013111 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006661 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006672 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.005813 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.007495 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005412 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007046 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.015681 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007678 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.007478 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.010815 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.013111 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006661 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006672 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.018594 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.009114 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005399 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.014806 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008215 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007872 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004677 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005678 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.010796 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008118 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011979 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004276 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.007172 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.004209 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.015506 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.017147 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005286 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006829 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.009139 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007790 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007948 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.005933 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004436 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.009139 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007790 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007948 | | 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004262 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.005933 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004436 | | 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004262 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.006520 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006319 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005951 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.004806 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.004171 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.007443 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | 0.004692 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006168 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.004806 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.004171 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.007443 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | 0.004692 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.004209 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.015506 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.017147 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005286 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006829 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006168 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.006520 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006319 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005951 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.004151 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.004151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.004006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8843 % Double Excitation Contribution (+/-): 0.2770 % / 0.8386 % ||T1||/||T2|| : 9.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.696129 | | 7 6 | 1 1 | 71 | | 0.696128 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.022044 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution (+/-): 0.4425 % / 1.1672 % ||T1||/||T2|| : 7.8182 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 | 40 | | 0.691397 | | 3 2 | 1 1 | 25 | | 0.691406 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.026693 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.026692 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.032599 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.032598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025374 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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 0.6545326707 17.8107399797 2 0.6819042905 18.5555596430 3 0.9405279918 25.5930685443 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.512160876112404 @@ 5 2 -198.484789256295642 @@ 5 3 -198.226165555018326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6930 % Double Excitation Contribution : 3.3070 % ||T1||/||T2|| : 5.4073 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 | 169 | | 0.692900 | | 3 7 | 1 1 | 184 | | -0.692900 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051970 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045002 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.051970 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4652 % Double Excitation Contribution : 3.5348 % ||T1||/||T2|| : 5.2240 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 | 169 | | 0.687261 | | 3 7 | 1 1 | 184 | | 0.687261 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051119 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.043083 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.051119 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.043083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196433 Printed all double excitations greater than 0.037602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5360 % Double Excitation Contribution : 3.4640 % ||T1||/||T2|| : 5.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.948300 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.069451 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.038013 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.038013 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.196505 Printed all double excitations greater than 0.037224 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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 0.6220491020 16.9268171123 2 0.6432484054 17.5036795019 3 0.8833222736 24.0364217690 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.544644444775713 @@ 5 2 -198.523445141381984 @@ 5 3 -198.283371273155126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0562 % Double Excitation Contribution (+/-): 0.3191 % / 0.6247 % ||T1||/||T2|| : 10.2449 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 | 169 | | 0.695177 | | 3 7 | 1 1 | 184 | | 0.695177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.004850 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.004850 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.007833 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.007833 | | 5 1 1 1 | 24 4 2 2 | 52 31 | (-) 5992 | -0.004639 | | 5 1 1 1 | 11 4 3 2 | 67 31 | (-) 6007 | -0.004639 | | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.004432 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.004432 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.017326 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.017326 | | 5 1 1 1 | 24 5 1 3 | 24 59 | (-) 11508 | 0.004201 | | 5 1 1 1 | 11 5 2 3 | 39 59 | (-) 11523 | 0.004201 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.006904 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006904 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004351 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004351 | | 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | 0.005253 | | 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | 0.004230 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | 0.005346 | | 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.005253 | | 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | 0.004230 | | 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.004733 | | 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.004733 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004348 | | 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | -0.009630 | | 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004595 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.013727 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.014918 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | 0.004897 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | -0.007361 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.007767 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.010984 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.005432 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.005820 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | -0.004601 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.006151 | | 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | 0.006996 | | 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.008024 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.006814 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.007825 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.008892 | | 7 6 3 6 | 9 5 1 1 | 108 172 | (-) 33966 | 0.004387 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.005536 | | 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006066 | | 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.006615 | | 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.006923 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008642 | | 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | 0.006366 | | 2 6 6 6 | 7 1 1 1 | 175 168 | (-) 33241 | -0.004022 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.018916 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004348 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007767 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.010984 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.005432 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.005820 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.004601 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.006151 | | 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | -0.009630 | | 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004595 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.015726 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.005536 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006151 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006066 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.006242 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.006615 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.006923 | | 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.006996 | | 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.008024 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.006814 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.007825 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.008892 | | 7 7 3 7 | 9 5 1 1 | 108 187 | (-) 36936 | 0.004387 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008642 | | 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.006366 | | 1 7 5 7 | 19 1 2 1 | 160 183 | (-) 36196 | -0.004022 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.014918 | | 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | -0.007361 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.018916 | | 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | 0.004590 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.016395 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005450 | | 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004784 | | 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.006104 | | 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | 0.004213 | | 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | -0.004213 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005236 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (-) 53133 | 0.004144 | | 1 6 6 5 | 1 2 1 2 | 112 97 | (-) 53134 | 0.004927 | | 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.004213 | | 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004577 | | 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004577 | | 5 5 2 6 | 1 2 1 1 | 46 112 | (-) 55258 | 0.004538 | | 5 5 2 6 | 3 2 1 1 | 48 112 | (-) 55260 | -0.004316 | | 5 5 2 6 | 28 2 1 1 | 73 112 | (-) 55285 | 0.004316 | | 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | 0.004590 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.016395 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005450 | | 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004784 | | 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004213 | | 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.006104 | | 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004213 | | 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004577 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005236 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (-) 74457 | 0.004144 | | 1 7 7 5 | 1 2 1 2 | 120 97 | (-) 74458 | 0.004927 | | 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.004213 | | 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004577 | | 8 5 2 7 | 1 2 1 1 | 46 120 | (-) 77742 | 0.004316 | | 5 5 3 7 | 1 2 1 1 | 54 120 | (-) 77750 | 0.004538 | | 5 5 3 7 | 3 2 1 1 | 56 120 | (-) 77752 | 0.004316 | | 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | -0.005346 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.015726 | | 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.006242 | | 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006151 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.013727 | | 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | -0.004897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.003886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9641 % Double Excitation Contribution (+/-): 0.2801 % / 0.7559 % ||T1||/||T2|| : 9.7741 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 | 169 | | -0.699630 | | 3 7 | 1 1 | 184 | | 0.699630 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | 0.005094 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.005094 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | 0.007930 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.007930 | | 5 1 1 1 | 24 4 2 2 | 52 31 | (-) 5992 | 0.004897 | | 5 1 1 1 | 11 4 3 2 | 67 31 | (-) 6007 | -0.004897 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.017844 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.017844 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.006959 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006959 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004700 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.004495 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004700 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004495 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | 0.006271 | | 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | -0.005579 | | 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | -0.004292 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | -0.006271 | | 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.005579 | | 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | 0.004292 | | 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | 0.006173 | | 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006173 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | -0.005012 | | 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.009734 | | 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | -0.004626 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.013248 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.016969 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | -0.006655 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.005992 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | 0.007019 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | -0.011898 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | 0.005494 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005685 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | 0.004552 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | -0.006191 | | 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | -0.007055 | | 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | -0.008093 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | -0.006971 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | -0.007947 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | 0.009063 | | 7 6 3 6 | 9 5 1 1 | 108 172 | (-) 33966 | -0.004429 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.019562 | | 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | -0.007239 | | 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.006595 | | 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.004921 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.009253 | | 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | -0.006775 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.019295 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.005012 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007019 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.011898 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.005494 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.005685 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.004552 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.006191 | | 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | -0.009734 | | 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004626 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.004579 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.019562 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.005189 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.007239 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | -0.006789 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | -0.006595 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (+) 36527 | 0.006616 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | 0.004921 | | 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.007055 | | 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.008093 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.006971 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.007947 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.009063 | | 7 7 3 7 | 9 5 1 1 | 108 187 | (-) 36936 | 0.004429 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.009253 | | 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.006775 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.016969 | | 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | -0.005992 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.019295 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.004504 | | 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | -0.004530 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.016194 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.005396 | | 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | 0.005078 | | 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | -0.005260 | | 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | -0.004698 | | 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | 0.004605 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004764 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (-) 53133 | -0.004285 | | 1 6 6 5 | 1 2 1 2 | 112 97 | (+) 53134 | 0.004119 | | 1 6 6 5 | 1 2 1 2 | 112 97 | (-) 53134 | -0.005261 | | 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | -0.005009 | | 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | 0.004146 | | 5 5 2 6 | 1 2 1 1 | 46 112 | (-) 55258 | -0.004745 | | 5 5 2 6 | 3 2 1 1 | 48 112 | (-) 55260 | 0.004842 | | 5 5 2 6 | 28 2 1 1 | 73 112 | (-) 55285 | -0.004887 | | 4 5 7 6 | 1 2 1 1 | 139 112 | (+) 55351 | 0.006686 | | 4 5 7 6 | 1 2 1 1 | 139 112 | (-) 55351 | -0.004895 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.004504 | | 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | 0.004530 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.016194 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005396 | | 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.005078 | | 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004605 | | 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.005260 | | 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004698 | | 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004146 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004764 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (-) 74457 | 0.004285 | | 1 7 7 5 | 1 2 1 2 | 120 97 | (+) 74458 | -0.004119 | | 1 7 7 5 | 1 2 1 2 | 120 97 | (-) 74458 | 0.005261 | | 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.005009 | | 8 5 2 7 | 1 2 1 1 | 46 120 | (-) 77742 | 0.004887 | | 5 5 3 7 | 1 2 1 1 | 54 120 | (-) 77750 | 0.004745 | | 5 5 3 7 | 3 2 1 1 | 56 120 | (-) 77752 | 0.004842 | | 3 5 5 7 | 15 2 2 1 | 111 120 | (-) 77807 | 0.004895 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | -0.004579 | | 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.006789 | | 6 7 3 6 | 3 1 1 1 | 42 71 | (+) 88680 | 0.006616 | | 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | -0.005189 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.013248 | | 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | -0.006655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.004071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0754 % Double Excitation Contribution (+/-): 0.2577 % / 0.6668 % ||T1||/||T2|| : 10.3517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.870944 | | 5 1 | 2 3 | 58 | | 0.445186 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.023673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019231 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.5677842166 15.4501944674 2 0.7392697906 20.1165543067 3 0.9395028920 25.5651741598 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.598909330147080 @@ 6 2 -198.427423756192184 @@ 6 3 -198.227190654815331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5434 % Double Excitation Contribution : 3.4566 % ||T1||/||T2|| : 5.2849 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 | 112 | | 0.965899 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.048815 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.037739 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.044724 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.042195 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.060129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4202 % Double Excitation Contribution : 3.5798 % ||T1||/||T2|| : 5.1898 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 | 113 | | 0.959303 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.047238 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.061450 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.048230 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.042267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8898 % Double Excitation Contribution : 5.1102 % ||T1||/||T2|| : 4.3091 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 | 46 | | 0.889486 | | 5 2 | 2 1 | 47 | | 0.348462 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.084768 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.061342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.5539376272 15.0734096013 2 0.7355996260 20.0166840485 3 0.9032239783 24.5779747022 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.612755919616063 @@ 6 2 -198.431093920762720 @@ 6 3 -198.263469568451683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9343 % Double Excitation Contribution (+/-): 0.2991 % / 0.7666 % ||T1||/||T2|| : 9.6350 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 | 112 | | 0.979033 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.024558 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.021939 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.023055 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022460 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.026470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8560 % Double Excitation Contribution (+/-): 0.3066 % / 0.8373 % ||T1||/||T2|| : 9.2960 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 | 113 | | 0.973777 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.024109 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.021525 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.028896 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.024661 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.022302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4986 % Double Excitation Contribution (+/-): 0.3615 % / 1.1400 % ||T1||/||T2|| : 8.0996 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 | 46 | | 0.849145 | | 5 2 | 2 1 | 47 | | 0.459505 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.041078 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.027953 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024507 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.5677842166 15.4501944674 2 0.7392697906 20.1165543067 3 0.9395028920 25.5651741598 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.598909330147052 @@ 7 2 -198.427423756192184 @@ 7 3 -198.227190654815331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5434 % Double Excitation Contribution : 3.4566 % ||T1||/||T2|| : 5.2849 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 | 120 | | 0.965899 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.048815 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.037739 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.042195 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.044724 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.060129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4202 % Double Excitation Contribution : 3.5798 % ||T1||/||T2|| : 5.1898 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 | 121 | | 0.959303 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.047238 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.048230 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.061450 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.042267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8898 % Double Excitation Contribution : 5.1102 % ||T1||/||T2|| : 4.3091 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 | 54 | | 0.889486 | | 5 3 | 2 1 | 55 | | 0.348462 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.084768 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.061342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.5539376272 15.0734096013 2 0.7355996260 20.0166840485 3 0.9032239783 24.5779747022 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.612755919616063 @@ 7 2 -198.431093920762720 @@ 7 3 -198.263469568451683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9343 % Double Excitation Contribution (+/-): 0.2991 % / 0.7666 % ||T1||/||T2|| : 9.6350 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 | 120 | | 0.979033 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.024558 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.021939 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022460 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.023055 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.026470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8560 % Double Excitation Contribution (+/-): 0.3066 % / 0.8373 % ||T1||/||T2|| : 9.2960 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 | 121 | | 0.973777 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.024109 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.021525 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.024661 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.028896 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.022302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4986 % Double Excitation Contribution (+/-): 0.3615 % / 1.1400 % ||T1||/||T2|| : 8.0996 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 | 54 | | 0.849145 | | 5 3 | 2 1 | 55 | | 0.459505 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.041078 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.027953 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024507 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.6545332201 17.8107549313 2 0.6580320338 17.9059624949 3 1.2458891101 33.9023672566 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.512160326651127 @@ 8 2 -198.508661512960970 @@ 8 3 -197.920804436737626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6930 % Double Excitation Contribution : 3.3070 % ||T1||/||T2|| : 5.4073 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 | 86 | | 0.692900 | | 3 6 | 1 1 | 71 | | 0.692900 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.040508 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8315 % Double Excitation Contribution : 3.1685 % ||T1||/||T2|| : 5.5281 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 | 86 | | 0.693228 | | 3 6 | 1 1 | 71 | | -0.693228 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.040031 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9907 % Double Excitation Contribution : 5.0093 % ||T1||/||T2|| : 4.3546 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 | 40 | | 0.686739 | | 7 2 | 1 1 | 25 | | 0.686620 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.062282 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.062292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044763 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.6432490609 17.5036973400 2 0.6587089031 17.9243810459 3 1.2383843351 33.6981519417 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.523444485846170 @@ 8 2 -198.507984643646665 @@ 8 3 -197.928309211700366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9641 % Double Excitation Contribution (+/-): 0.2801 % / 0.7558 % ||T1||/||T2|| : 9.7741 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 | 86 | | 0.699629 | | 3 6 | 1 1 | 71 | | 0.699630 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.005094 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005094 | | 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | -0.004897 | | 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.004897 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.007930 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.007930 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.004701 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.004495 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.004701 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004495 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006959 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006959 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.017845 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.017845 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004552 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.004997 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.006852 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.006852 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.004997 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004552 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006173 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006173 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.007728 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.004778 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.013249 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.006655 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.004163 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005966 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006313 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.006572 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007447 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.007970 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.007970 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006313 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006572 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.004778 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.004163 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.005966 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004580 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.007728 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008018 | | 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004442 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008018 | | 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | 0.004442 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.004504 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.004530 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.016194 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005396 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005078 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004698 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005260 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004604 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005009 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004764 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.004284 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.004119 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | 0.005260 | | 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004146 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004842 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.004745 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004888 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | -0.006686 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | 0.004895 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.004504 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.004530 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.016194 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005396 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005078 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005260 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004604 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004698 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.004764 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.004284 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.004119 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.005260 | | 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | 0.004146 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005009 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | 0.004745 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004888 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004842 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | -0.004895 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005012 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009253 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006775 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007020 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011898 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.005494 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.005685 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.004551 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006191 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.019499 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008609 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.004580 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.014056 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007447 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008080 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.013249 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.016765 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.006655 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007117 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.007642 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.012562 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007251 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.005494 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.005685 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004551 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006191 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.016765 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007117 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007642 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.012562 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007251 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019499 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008609 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.014056 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008080 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005012 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009253 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007020 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011898 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.004071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.2981 % / 0.8045 % ||T1||/||T2|| : 9.4706 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 | 86 | | 0.700583 | | 3 6 | 1 1 | 71 | | -0.700583 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.005106 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005106 | | 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | 0.004917 | | 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.004917 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.007894 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.007894 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005007 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.004881 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005007 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004881 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006942 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006942 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.017879 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.017879 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004606 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005051 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.007034 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007034 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.005051 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004606 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.006485 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006485 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010035 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.006074 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.013773 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.007269 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004275 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005123 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005750 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.006687 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.006623 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007521 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008025 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008025 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006687 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006623 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006074 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005123 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005750 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004417 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.010035 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008196 | | 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004436 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008196 | | 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | -0.004436 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.004558 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.004475 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.016184 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005355 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005215 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004808 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005298 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004808 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004322 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004671 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.004343 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.004372 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | 0.005567 | | 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004322 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004956 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.004275 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004956 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.008411 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.007104 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.004651 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.004558 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.004475 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.016184 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005355 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005215 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005298 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004808 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004808 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004671 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.004343 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | 0.004372 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005567 | | 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | -0.004322 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | 0.004322 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | 0.004275 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004956 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004956 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.007104 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005070 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009315 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006852 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006907 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012036 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.005455 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.005617 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.004519 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006176 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.019718 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008657 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.004417 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.016468 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007521 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008236 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.013773 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.017290 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007269 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006911 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004275 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.007694 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.012507 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007252 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.005455 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.005617 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004519 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006176 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.017290 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.006911 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007694 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.012507 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007252 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019718 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008657 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.016468 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008236 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005070 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009315 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006907 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012036 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.004200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3365 % Double Excitation Contribution (+/-): 0.4343 % / 1.2292 % ||T1||/||T2|| : 7.6886 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 | 40 | | 0.697582 | | 7 2 | 1 1 | 25 | | 0.697598 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.026198 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.031963 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.026197 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.031962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025795 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.1666935467877977 Iter. 1: Coupled cluster CC3 energy : -199.1810661993213500 Iter. 2: Coupled cluster CC3 energy : -199.1807334561237042 Iter. 3: Coupled cluster CC3 energy : -199.1809326829439613 Iter. 4: Coupled cluster CC3 energy : -199.1809649016663286 Iter. 5: Coupled cluster CC3 energy : -199.1809564114119837 Iter. 6: Coupled cluster CC3 energy : -199.1809568851840595 Iter. 7: Coupled cluster CC3 energy : -199.1809570159244345 Iter. 8: Coupled cluster CC3 energy : -199.1809569578492756 Iter. 9: Coupled cluster CC3 energy : -199.1809569564672699 CC3 energy converged to within 0.10D-07 is -199.180956956467 Final 2-norm of the CC vector function: 2.93280899D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5537679839 Total RSTAR energy: -199.1666935468 Total CC3 energy: -199.1809569565 +--------------------------------------------+ ! 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: 92425 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= 1.008755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8257743098 22.4704620160 2 0.8904089013 24.2292587180 3 1.0074239210 27.4133993767 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.355182646618374 @@ 1 2 -198.290548055140846 @@ 1 3 -198.173533035466164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0842 % Double Excitation Contribution : 3.9158 % ||T1||/||T2|| : 4.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.686888 | | 7 7 | 1 1 | 183 | | -0.686888 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.043038 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.043038 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053723 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution : 4.9213 % ||T1||/||T2|| : 4.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.665571 | | 7 7 | 1 1 | 183 | | 0.665571 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053481 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.084061 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.053481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6317 % Double Excitation Contribution : 4.3683 % ||T1||/||T2|| : 4.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.048205 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.056425 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.056425 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.062928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 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= 1.007424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825771 22.470376 2 0.890404 24.229133 3 1.007421 27.413320 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.173535951198971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0842 % Double Excitation Contribution : 3.9158 % ||T1||/||T2|| : 4.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.686888 | | 7 7 | 1 1 | 183 | | -0.686888 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.043038 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.043038 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053723 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution : 4.9213 % ||T1||/||T2|| : 4.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.665572 | | 7 7 | 1 1 | 183 | | 0.665572 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053481 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.084061 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.053481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6317 % Double Excitation Contribution : 4.3683 % ||T1||/||T2|| : 4.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.048205 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.056425 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.056425 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.062928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 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= 0.890404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825631 22.466566 2 0.890209 24.223818 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= 0.890209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825631 22.466554 2 0.890208 24.223801 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.290748607606446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1147 % Double Excitation Contribution : 3.8853 % ||T1||/||T2|| : 4.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.686999 | | 7 7 | 1 1 | 183 | | -0.686999 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.042828 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.042828 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053338 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1309 % Double Excitation Contribution : 4.8691 % ||T1||/||T2|| : 4.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.665842 | | 7 7 | 1 1 | 183 | | 0.665842 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053033 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.083190 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.053033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044132 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825559 22.464593 Converged root to diff. 0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.355398311703794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1301 % Double Excitation Contribution : 3.8699 % ||T1||/||T2|| : 4.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.687057 | | 7 7 | 1 1 | 183 | | -0.687057 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.042713 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.042713 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053135 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039344 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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= 0.963794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7879366911 21.4408480351 2 0.8120931882 22.0981797579 3 0.9638940158 26.2288904009 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.393020265350259 @@ 1 2 -198.368863768287071 @@ 1 3 -198.217062940692074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.5096 % / 0.5817 % ||T1||/||T2|| : 9.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.674052 | | 7 7 | 1 1 | 183 | | 0.674052 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7138 % Double Excitation Contribution (+/-): 0.3365 % / 0.9496 % ||T1||/||T2|| : 8.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.691268 | | 7 7 | 1 1 | 183 | | 0.691268 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.043179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5956 % Double Excitation Contribution (+/-): 0.4139 % / 0.9905 % ||T1||/||T2|| : 8.3788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956185 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.029066 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.029066 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.036006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023701 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= 0.963894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787937 21.440857 2 0.812094 22.098189 3 0.963894 26.228899 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.217062619848917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.5096 % / 0.5817 % ||T1||/||T2|| : 9.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.674052 | | 7 7 | 1 1 | 183 | | 0.674052 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7138 % Double Excitation Contribution (+/-): 0.3365 % / 0.9496 % ||T1||/||T2|| : 8.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.691268 | | 7 7 | 1 1 | 183 | | 0.691268 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.043179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5956 % Double Excitation Contribution (+/-): 0.4139 % / 0.9905 % ||T1||/||T2|| : 8.3788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956185 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.029066 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.029066 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.036006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023701 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= 0.812094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787692 21.434187 2 0.811877 22.092298 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= 0.811877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787691 21.434169 2 0.811876 22.092279 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.369080606491934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9188 % Double Excitation Contribution (+/-): 0.5032 % / 0.5780 % ||T1||/||T2|| : 9.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.674099 | | 7 7 | 1 1 | 183 | | 0.674099 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7263 % Double Excitation Contribution (+/-): 0.3336 % / 0.9401 % ||T1||/||T2|| : 8.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.691323 | | 7 7 | 1 1 | 183 | | 0.691323 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.042731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022572 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.787691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787659 21.433300 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.393297662554460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9202 % Double Excitation Contribution (+/-): 0.5024 % / 0.5773 % ||T1||/||T2|| : 9.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.674106 | | 7 7 | 1 1 | 183 | | 0.674106 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020783 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.992912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5255326876 14.3004718768 2 0.7520252170 20.4636471148 3 0.9904483565 26.9514707695 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.655424268880125 @@ 2 2 -198.428931739487126 @@ 2 3 -198.190508599942206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9744 % Double Excitation Contribution : 4.0256 % ||T1||/||T2|| : 4.8827 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 | 111 | | 0.919516 | | 5 6 | 2 1 | 112 | | 0.305888 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.046207 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.061412 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.050983 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.040611 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.052200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9497 % Double Excitation Contribution : 4.0503 % ||T1||/||T2|| : 4.8672 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 | 111 | | -0.303401 | | 5 6 | 2 1 | 112 | | 0.909358 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.064053 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.051802 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 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 | 46 | | 0.942613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.056067 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.065684 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.054945 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.077296 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.106080 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.062436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 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= 0.990448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525528 14.300348 2 0.752025 20.463636 3 0.990445 26.951371 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.190512262985948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9744 % Double Excitation Contribution : 4.0256 % ||T1||/||T2|| : 4.8827 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 | 111 | | 0.919520 | | 5 6 | 2 1 | 112 | | 0.305876 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.046207 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.061413 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.050984 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.040612 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.052200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9497 % Double Excitation Contribution : 4.0503 % ||T1||/||T2|| : 4.8672 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 | 111 | | -0.303379 | | 5 6 | 2 1 | 112 | | 0.909365 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.064052 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.051801 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 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 | 46 | | 0.942613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.056067 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.065684 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.054945 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.077296 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.106080 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.062436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 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= 0.752025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525287 14.293792 2 0.752127 20.466428 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= 0.752127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525287 14.293797 2 0.752127 20.466429 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.428829517978784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution : 3.9632 % ||T1||/||T2|| : 4.9226 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 | 111 | | 0.920176 | | 5 6 | 2 1 | 112 | | 0.305027 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045813 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.060335 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.049879 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.040039 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.051986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0151 % Double Excitation Contribution : 3.9849 % ||T1||/||T2|| : 4.9086 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 | 111 | | -0.302175 | | 5 6 | 2 1 | 112 | | 0.910113 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.062614 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.050413 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039924 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525109 14.288938 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525109 14.288932 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.655848353198280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0873 % Double Excitation Contribution : 3.9127 % ||T1||/||T2|| : 4.9556 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 | 111 | | 0.920686 | | 5 6 | 2 1 | 112 | | 0.304395 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045483 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.059470 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.048995 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.039581 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039561 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.967469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4846100701 13.1869108084 2 0.7129185963 19.3995018331 3 0.9655338845 26.2735134985 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.696346886409060 @@ 2 2 -198.468038360213342 @@ 2 3 -198.215423071982144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.3313 % / 0.8930 % ||T1||/||T2|| : 8.9823 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 | 111 | | 0.878643 | | 5 6 | 2 1 | 112 | | 0.425801 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.028606 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5955 % Double Excitation Contribution (+/-): 0.3632 % / 1.0413 % ||T1||/||T2|| : 8.3785 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 | 111 | | -0.427273 | | 5 6 | 2 1 | 112 | | 0.871041 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.026149 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.023939 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6768 % Double Excitation Contribution (+/-): 0.6186 % / 1.7046 % ||T1||/||T2|| : 6.4842 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 | 46 | | 0.929688 | | 1 2 | 2 1 | 47 | | -0.203677 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.032316 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039123 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.047001 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.051857 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.032289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030484 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= 0.965534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484605 13.186767 2 0.712914 19.399390 3 0.965526 26.273308 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.215430639851974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.3313 % / 0.8930 % ||T1||/||T2|| : 8.9822 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 | 111 | | 0.878652 | | 5 6 | 2 1 | 112 | | 0.425784 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.028606 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5955 % Double Excitation Contribution (+/-): 0.3632 % / 1.0413 % ||T1||/||T2|| : 8.3786 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 | 111 | | -0.427249 | | 5 6 | 2 1 | 112 | | 0.871052 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.026148 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.023939 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6769 % Double Excitation Contribution (+/-): 0.6186 % / 1.7046 % ||T1||/||T2|| : 6.4842 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 | 46 | | 0.929689 | | 1 2 | 2 1 | 47 | | -0.203677 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.032316 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039123 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.047001 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.051856 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.032289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030484 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= 0.712914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484409 13.181447 2 0.712922 19.399600 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.468034748516772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7940 % Double Excitation Contribution (+/-): 0.3261 % / 0.8799 % ||T1||/||T2|| : 9.0510 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 | 111 | | 0.879356 | | 5 6 | 2 1 | 112 | | 0.424652 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.028102 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6228 % Double Excitation Contribution (+/-): 0.3553 % / 1.0219 % ||T1||/||T2|| : 8.4623 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 | 111 | | -0.425749 | | 5 6 | 2 1 | 112 | | 0.871934 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.025441 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.029232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484278 13.177883 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484278 13.177875 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 -198.696678931099882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8083 % Double Excitation Contribution (+/-): 0.3221 % / 0.8696 % ||T1||/||T2|| : 9.1055 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 | 111 | | 0.879884 | | 5 6 | 2 1 | 112 | | 0.423807 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.027706 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.992912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5255326876 14.3004718768 2 0.7520252170 20.4636471148 3 0.9904483565 26.9514707695 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.655424268880154 @@ 3 2 -198.428931739487126 @@ 3 3 -198.190508599942177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9744 % Double Excitation Contribution : 4.0256 % ||T1||/||T2|| : 4.8827 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 | 119 | | 0.919516 | | 5 7 | 2 1 | 120 | | 0.305888 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.046207 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.050983 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.061412 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.040611 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.052200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9497 % Double Excitation Contribution : 4.0503 % ||T1||/||T2|| : 4.8672 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 | 119 | | -0.303401 | | 5 7 | 2 1 | 120 | | 0.909358 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.051802 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.064053 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 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 | 54 | | 0.942613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.056067 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.054945 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.065684 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.062436 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.077296 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.106080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 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= 0.990448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525528 14.300348 2 0.752025 20.463636 3 0.990445 26.951371 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.190512262985919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9744 % Double Excitation Contribution : 4.0256 % ||T1||/||T2|| : 4.8827 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 | 119 | | 0.919520 | | 5 7 | 2 1 | 120 | | 0.305876 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.046207 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.050984 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.061413 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.040612 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.052200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9497 % Double Excitation Contribution : 4.0503 % ||T1||/||T2|| : 4.8672 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 | 119 | | -0.303379 | | 5 7 | 2 1 | 120 | | 0.909365 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.051801 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.064052 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 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 | 54 | | 0.942613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.056067 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.054945 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.065684 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.062436 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.077296 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.106080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 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= 0.752025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525287 14.293792 2 0.752127 20.466428 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= 0.752127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525287 14.293797 2 0.752127 20.466429 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.428829517978812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution : 3.9632 % ||T1||/||T2|| : 4.9226 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 | 119 | | 0.920176 | | 5 7 | 2 1 | 120 | | 0.305027 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045813 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.049879 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.060335 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.040039 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.051986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0151 % Double Excitation Contribution : 3.9849 % ||T1||/||T2|| : 4.9086 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 | 119 | | -0.302175 | | 5 7 | 2 1 | 120 | | 0.910113 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.050413 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.062614 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039924 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525109 14.288938 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525109 14.288932 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.655848353198280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0873 % Double Excitation Contribution : 3.9127 % ||T1||/||T2|| : 4.9556 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 | 119 | | 0.920686 | | 5 7 | 2 1 | 120 | | 0.304395 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045483 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.048995 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.059470 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.039581 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.967469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4846100701 13.1869108084 2 0.7129185963 19.3995018331 3 0.9655338845 26.2735134985 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.696346886409060 @@ 3 2 -198.468038360213342 @@ 3 3 -198.215423071982144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.3313 % / 0.8930 % ||T1||/||T2|| : 8.9823 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 | 119 | | 0.878643 | | 5 7 | 2 1 | 120 | | 0.425801 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.028606 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5955 % Double Excitation Contribution (+/-): 0.3632 % / 1.0413 % ||T1||/||T2|| : 8.3785 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 | 119 | | -0.427273 | | 5 7 | 2 1 | 120 | | 0.871041 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030032 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.026149 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.023939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6768 % Double Excitation Contribution (+/-): 0.6186 % / 1.7046 % ||T1||/||T2|| : 6.4842 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 | 54 | | 0.929688 | | 1 3 | 2 1 | 55 | | -0.203677 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.032316 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039123 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.032289 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.047001 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.051857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030484 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= 0.965534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484605 13.186767 2 0.712914 19.399390 3 0.965526 26.273308 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.215430639851945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.3313 % / 0.8930 % ||T1||/||T2|| : 8.9822 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 | 119 | | 0.878652 | | 5 7 | 2 1 | 120 | | 0.425784 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.028606 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5955 % Double Excitation Contribution (+/-): 0.3632 % / 1.0413 % ||T1||/||T2|| : 8.3786 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 | 119 | | -0.427249 | | 5 7 | 2 1 | 120 | | 0.871052 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030031 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.026148 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.023939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6769 % Double Excitation Contribution (+/-): 0.6186 % / 1.7046 % ||T1||/||T2|| : 6.4842 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 | 54 | | 0.929689 | | 1 3 | 2 1 | 55 | | -0.203677 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.032316 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039123 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.032289 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.047001 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.051856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030484 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= 0.712914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484409 13.181447 2 0.712922 19.399600 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.468034748516772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7940 % Double Excitation Contribution (+/-): 0.3261 % / 0.8799 % ||T1||/||T2|| : 9.0510 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 | 119 | | 0.879356 | | 5 7 | 2 1 | 120 | | 0.424652 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.028102 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6228 % Double Excitation Contribution (+/-): 0.3553 % / 1.0219 % ||T1||/||T2|| : 8.4623 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 | 119 | | -0.425749 | | 5 7 | 2 1 | 120 | | 0.871934 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.029232 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.025441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023471 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484278 13.177883 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484278 13.177875 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 -198.696678931099882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8083 % Double Excitation Contribution (+/-): 0.3221 % / 0.8696 % ||T1||/||T2|| : 9.1055 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 | 119 | | 0.879884 | | 5 7 | 2 1 | 120 | | 0.423807 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.027706 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021833 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 1.073972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8258602416 22.4728003372 2 0.8267978084 22.4983128279 3 1.0717056330 29.1625937390 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.355096714892710 @@ 4 2 -198.354159148081493 @@ 4 3 -198.109251323488536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.684491 | | 7 6 | 1 1 | 71 | | 0.684492 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.055785 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.051744 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051744 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.055785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8690 % Double Excitation Contribution : 4.1310 % ||T1||/||T2|| : 4.8174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.685313 | | 7 6 | 1 1 | 71 | | 0.685316 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.049290 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.049290 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049290 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.049290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0808 % Double Excitation Contribution : 7.9192 % ||T1||/||T2|| : 3.4099 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 | 40 | | 0.673507 | | 3 2 | 1 1 | 25 | | 0.673514 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.074978 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.066346 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.057350 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.066345 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.074977 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.057350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056282 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= 1.071706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825856 22.472679 2 0.826793 22.498181 3 1.071703 29.162534 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.109253500765789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.684492 | | 7 6 | 1 1 | 71 | | 0.684492 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.055785 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.051744 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051744 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.055785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8690 % Double Excitation Contribution : 4.1310 % ||T1||/||T2|| : 4.8174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.685313 | | 7 6 | 1 1 | 71 | | 0.685316 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.049290 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.049290 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049290 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.049290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0808 % Double Excitation Contribution : 7.9192 % ||T1||/||T2|| : 3.4099 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 | 40 | | 0.673507 | | 3 2 | 1 1 | 25 | | 0.673515 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.074978 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.066346 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.057350 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.066345 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.074977 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.057350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056282 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= 0.826793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825559 22.464609 2 0.826456 22.489016 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= 0.826456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825559 22.464594 2 0.826456 22.488999 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.354501437318959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4975 % Double Excitation Contribution : 4.5025 % ||T1||/||T2|| : 4.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.684792 | | 7 6 | 1 1 | 71 | | 0.684792 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.054999 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.050939 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050939 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9377 % Double Excitation Contribution : 4.0623 % ||T1||/||T2|| : 4.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.685572 | | 7 6 | 1 1 | 71 | | 0.685572 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.048496 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.048496 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.048496 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.048496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040310 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825557 22.464552 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.355399818406710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4975 % Double Excitation Contribution : 4.5025 % ||T1||/||T2|| : 4.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.684792 | | 7 6 | 1 1 | 71 | | 0.684792 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.054999 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.050939 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050939 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 1.066989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8122542915 22.1025636020 2 0.8265105511 22.4904961593 3 1.0510234973 28.5998041981 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.368702664974933 @@ 4 2 -198.354446405376194 @@ 4 3 -198.129933459190539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7046 % Double Excitation Contribution (+/-): 0.3387 % / 0.9567 % ||T1||/||T2|| : 8.7290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691234 | | 7 6 | 1 1 | 71 | | 0.691234 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023402 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.3575 % / 1.1224 % ||T1||/||T2|| : 8.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.694832 | | 7 6 | 1 1 | 71 | | 0.694832 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026923 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8929 % Double Excitation Contribution (+/-): 2.8028 % / 94.3043 % ||T1||/||T2|| : 0.1726 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 | 40 | | 0.111079 | | 3 2 | 1 1 | 25 | | -0.111079 | | 6 7 | 1 1 | 86 | | -0.042379 | | 7 6 | 1 1 | 71 | | 0.042379 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.660114 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.442533 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.442533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.034017 Printed all double excitations greater than 0.197086 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= 1.051023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.812230 22.101909 2 0.826490 22.489933 3 1.051758 28.619797 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= 1.051758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.812233 22.101982 2 0.826493 22.490007 3 1.051725 28.618902 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.129231620688842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.3383 % / 0.9557 % ||T1||/||T2|| : 8.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691241 | | 7 6 | 1 1 | 71 | | 0.691241 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023380 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5219 % Double Excitation Contribution (+/-): 0.3571 % / 1.1210 % ||T1||/||T2|| : 8.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.694838 | | 7 6 | 1 1 | 71 | | 0.694838 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026899 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0174 % Double Excitation Contribution (+/-): 2.8025 % / 94.1801 % ||T1||/||T2|| : 0.1764 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 | 40 | | 0.113977 | | 3 2 | 1 1 | 25 | | -0.113977 | | 6 7 | 1 1 | 86 | | -0.041991 | | 7 6 | 1 1 | 71 | | 0.041991 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.658966 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.442670 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.442670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.034741 Printed all double excitations greater than 0.196959 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= 0.826493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811895 22.092790 2 0.826194 22.481894 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= 0.826194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811894 22.092765 2 0.826193 22.481868 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.354763502037997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.3339 % / 0.9410 % ||T1||/||T2|| : 8.7998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691323 | | 7 6 | 1 1 | 71 | | 0.691323 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023020 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5468 % Double Excitation Contribution (+/-): 0.3521 % / 1.1011 % ||T1||/||T2|| : 8.2348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.694931 | | 7 6 | 1 1 | 71 | | 0.694931 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026532 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024110 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811880 22.092380 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.369076895053581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7262 % Double Excitation Contribution (+/-): 0.3336 % / 0.9402 % ||T1||/||T2|| : 8.8038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691327 | | 7 6 | 1 1 | 71 | | 0.691327 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023003 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022572 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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= 0.940528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6561678022 17.8552341720 2 0.6835088767 18.5992226554 3 0.9399677810 25.5778244339 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.524789154262720 @@ 5 2 -198.497448079744885 @@ 5 3 -198.240989175462687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7543 % Double Excitation Contribution : 4.2457 % ||T1||/||T2|| : 4.7490 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 | 169 | | 0.689468 | | 3 7 | 1 1 | 184 | | -0.689468 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061156 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053963 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061156 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3523 % Double Excitation Contribution : 4.6477 % ||T1||/||T2|| : 4.5295 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 | 169 | | 0.683272 | | 3 7 | 1 1 | 184 | | 0.683272 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061034 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046809 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.052540 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046809 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061034 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.052540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5118 % Double Excitation Contribution : 4.4882 % ||T1||/||T2|| : 4.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.942958 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.077301 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.049143 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.049143 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042371 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= 0.939968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656167 17.855201 2 0.683507 18.599180 3 0.939967 25.577799 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.240990114836677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7543 % Double Excitation Contribution : 4.2457 % ||T1||/||T2|| : 4.7490 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 | 169 | | 0.689468 | | 3 7 | 1 1 | 184 | | -0.689468 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061156 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053963 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061156 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3523 % Double Excitation Contribution : 4.6477 % ||T1||/||T2|| : 4.5295 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 | 169 | | 0.683272 | | 3 7 | 1 1 | 184 | | 0.683272 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061034 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046809 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.052540 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046809 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061034 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.052540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5118 % Double Excitation Contribution : 4.4882 % ||T1||/||T2|| : 4.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.942958 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.077301 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.049143 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.049143 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042371 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= 0.683507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655817 17.845678 2 0.683061 18.587028 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= 0.683061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655816 17.845656 2 0.683060 18.587000 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.497897264300576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8264 % Double Excitation Contribution : 4.1736 % ||T1||/||T2|| : 4.7917 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 | 169 | | 0.689732 | | 3 7 | 1 1 | 184 | | -0.689732 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060435 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053225 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060435 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4421 % Double Excitation Contribution : 4.5579 % ||T1||/||T2|| : 4.5760 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 | 169 | | 0.683623 | | 3 7 | 1 1 | 184 | | 0.683623 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060230 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046013 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.051722 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046013 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.060230 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.051722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042699 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655782 17.844732 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.525175118496776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8334 % Double Excitation Contribution : 4.1666 % ||T1||/||T2|| : 4.7959 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 | 169 | | 0.689758 | | 3 7 | 1 1 | 184 | | -0.689758 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060360 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053156 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060360 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040824 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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= 0.883322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6248272812 17.0024152147 2 0.6453069435 17.5596951727 3 0.8836394007 24.0450512365 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.556129675226259 @@ 5 2 -198.535650012975339 @@ 5 3 -198.297317555730956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7835 % Double Excitation Contribution (+/-): 0.4191 % / 0.7974 % ||T1||/||T2|| : 9.0112 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 | 169 | | 0.694273 | | 3 7 | 1 1 | 184 | | 0.694273 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023677 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6573 % Double Excitation Contribution (+/-): 0.3646 % / 0.9781 % ||T1||/||T2|| : 8.5717 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 | 169 | | -0.698490 | | 3 7 | 1 1 | 184 | | 0.698490 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.023847 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024269 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.023847 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8365 % Double Excitation Contribution (+/-): 0.3305 % / 0.8329 % ||T1||/||T2|| : 9.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.869012 | | 5 1 | 2 3 | 58 | | 0.446142 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021573 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= 0.883639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624828 17.002447 2 0.645308 17.559727 3 0.883640 24.045067 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.297316976754473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7835 % Double Excitation Contribution (+/-): 0.4191 % / 0.7974 % ||T1||/||T2|| : 9.0112 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 | 169 | | 0.694273 | | 3 7 | 1 1 | 184 | | 0.694273 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023677 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6573 % Double Excitation Contribution (+/-): 0.3646 % / 0.9781 % ||T1||/||T2|| : 8.5717 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 | 169 | | -0.698490 | | 3 7 | 1 1 | 184 | | 0.698490 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.023847 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024269 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.023847 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8365 % Double Excitation Contribution (+/-): 0.3305 % / 0.8329 % ||T1||/||T2|| : 9.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.869012 | | 5 1 | 2 3 | 58 | | 0.446142 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021573 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= 0.645308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624433 16.991686 2 0.644952 17.550033 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= 0.644952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624432 16.991655 2 0.644951 17.550002 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.536006224108775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8025 % Double Excitation Contribution (+/-): 0.4119 % / 0.7855 % ||T1||/||T2|| : 9.0835 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 | 169 | | 0.694341 | | 3 7 | 1 1 | 184 | | 0.694341 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023301 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.3588 % / 0.9625 % ||T1||/||T2|| : 8.6419 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 | 169 | | -0.698569 | | 3 7 | 1 1 | 184 | | 0.698569 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.023524 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.023874 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.023524 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022990 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624407 16.990978 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.556549990179747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8040 % Double Excitation Contribution (+/-): 0.4114 % / 0.7846 % ||T1||/||T2|| : 9.0891 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 | 169 | | 0.694347 | | 3 7 | 1 1 | 184 | | 0.694347 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023276 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021872 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.939503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5686347101 15.4733375726 2 0.7403537424 20.1460501357 3 0.9363136215 25.4783896958 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.612322246331388 @@ 6 2 -198.440603214066726 @@ 6 3 -198.244643334961665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5250 % Double Excitation Contribution : 4.4750 % ||T1||/||T2|| : 4.6202 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 | 112 | | 0.961060 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054302 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044648 | | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043557 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.057967 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.050266 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.044032 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.074517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2777 % Double Excitation Contribution : 4.7223 % ||T1||/||T2|| : 4.4918 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 | 113 | | 0.953859 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.052064 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.075801 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.062083 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.050742 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4194 % Double Excitation Contribution : 7.5806 % ||T1||/||T2|| : 3.4916 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 | 46 | | 0.876114 | | 5 2 | 2 1 | 47 | | 0.347141 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.100872 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.096190 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.055366 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.067081 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | 0.056259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 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= 0.936314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568628 15.473144 2 0.740346 20.145852 3 0.936312 25.478346 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.244644948319575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5250 % Double Excitation Contribution : 4.4750 % ||T1||/||T2|| : 4.6202 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 | 112 | | 0.961060 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054302 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044648 | | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043557 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.057967 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.050266 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.044032 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.074517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2777 % Double Excitation Contribution : 4.7223 % ||T1||/||T2|| : 4.4918 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 | 113 | | 0.953859 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.052064 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.075801 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.062083 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.050742 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4193 % Double Excitation Contribution : 7.5807 % ||T1||/||T2|| : 3.4916 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 | 46 | | 0.876115 | | 5 2 | 2 1 | 47 | | 0.347141 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.100871 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.096190 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.055366 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.067082 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | 0.056260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 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= 0.740346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568360 15.465860 2 0.740085 20.138736 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= 0.740085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568359 15.465845 2 0.740083 20.138694 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.440873536957042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5870 % Double Excitation Contribution : 4.4130 % ||T1||/||T2|| : 4.6540 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 | 112 | | 0.961360 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054091 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044227 | | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043062 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.057020 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.049747 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.043480 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.073539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3475 % Double Excitation Contribution : 4.6525 % ||T1||/||T2|| : 4.5270 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 | 113 | | 0.954196 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.051885 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.074853 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.061133 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.050210 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.043442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568161 15.460436 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568160 15.460427 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.612796707609334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6343 % Double Excitation Contribution : 4.3657 % ||T1||/||T2|| : 4.6804 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 | 112 | | 0.961598 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.053922 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.043903 | | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.042684 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.056301 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.049353 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.043062 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.072794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041788 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.903224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5556248800 15.1193220866 2 0.7373332444 20.0638582051 3 0.9005097975 24.5041180833 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.625332076454214 @@ 6 2 -198.443623712032775 @@ 6 3 -198.280447159014301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6100 % Double Excitation Contribution (+/-): 0.3925 % / 0.9976 % ||T1||/||T2|| : 8.4226 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 | 112 | | 0.977593 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027339 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024718 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029630 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.027075 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.033194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4853 % Double Excitation Contribution (+/-): 0.4100 % / 1.1047 % ||T1||/||T2|| : 8.0634 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 | 113 | | 0.972191 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.026633 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.036074 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026681 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.031582 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.026714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7816 % Double Excitation Contribution (+/-): 0.5114 % / 1.7070 % ||T1||/||T2|| : 6.6392 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 | 46 | | 0.844431 | | 5 2 | 2 1 | 47 | | 0.461207 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049493 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.032085 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.044029 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.033546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 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= 0.900510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555614 15.119031 2 0.737322 20.063556 3 0.900503 24.503936 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.280453847514025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6100 % Double Excitation Contribution (+/-): 0.3925 % / 0.9976 % ||T1||/||T2|| : 8.4226 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 | 112 | | 0.977593 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027339 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024718 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029630 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.027075 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.033194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4853 % Double Excitation Contribution (+/-): 0.4100 % / 1.1047 % ||T1||/||T2|| : 8.0634 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 | 113 | | 0.972191 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.026633 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.036074 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026681 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.031582 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.026714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7816 % Double Excitation Contribution (+/-): 0.5114 % / 1.7070 % ||T1||/||T2|| : 6.6392 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 | 46 | | 0.844432 | | 5 2 | 2 1 | 47 | | 0.461207 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049493 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.032084 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.044029 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.033546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 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= 0.737322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555359 15.112075 2 0.737081 20.056988 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= 0.737081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555358 15.112052 2 0.737080 20.056964 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.443877074873370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6263 % Double Excitation Contribution (+/-): 0.3879 % / 0.9858 % ||T1||/||T2|| : 8.4732 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 | 112 | | 0.977668 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027250 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024625 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029244 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.026831 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5044 % Double Excitation Contribution (+/-): 0.4046 % / 1.0910 % ||T1||/||T2|| : 8.1155 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 | 113 | | 0.972276 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.026554 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.035673 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026294 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.031189 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.026483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024459 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555108 15.105270 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555108 15.105248 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.625849287890389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6423 % Double Excitation Contribution (+/-): 0.3834 % / 0.9743 % ||T1||/||T2|| : 8.5238 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 | 112 | | 0.977745 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027159 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024529 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.028870 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.026592 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023304 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.939503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5686347101 15.4733375726 2 0.7403537424 20.1460501357 3 0.9363136215 25.4783896958 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.612322246331388 @@ 7 2 -198.440603214066726 @@ 7 3 -198.244643334961637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5250 % Double Excitation Contribution : 4.4750 % ||T1||/||T2|| : 4.6202 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 | 120 | | 0.961060 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054302 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044648 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.044032 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.050266 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.057967 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043557 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.074517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2777 % Double Excitation Contribution : 4.7223 % ||T1||/||T2|| : 4.4918 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 | 121 | | 0.953859 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.052064 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.062083 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.075801 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.043982 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.050742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4194 % Double Excitation Contribution : 7.5806 % ||T1||/||T2|| : 3.4916 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 | 54 | | 0.876114 | | 5 3 | 2 1 | 55 | | 0.347141 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.100872 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.067081 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.096190 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.055366 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | 0.056259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 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= 0.936314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568628 15.473144 2 0.740346 20.145852 3 0.936312 25.478346 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.244644948319547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5250 % Double Excitation Contribution : 4.4750 % ||T1||/||T2|| : 4.6202 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 | 120 | | 0.961060 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054302 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044648 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.044032 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.050266 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.057967 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043557 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.074517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2777 % Double Excitation Contribution : 4.7223 % ||T1||/||T2|| : 4.4918 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 | 121 | | 0.953859 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.052064 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.062083 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.075801 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.043982 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.050742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4193 % Double Excitation Contribution : 7.5807 % ||T1||/||T2|| : 3.4916 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 | 54 | | 0.876115 | | 5 3 | 2 1 | 55 | | 0.347141 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.100871 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.067082 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.096190 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.055366 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | 0.056260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 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= 0.740346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568360 15.465860 2 0.740085 20.138736 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= 0.740085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568359 15.465845 2 0.740083 20.138694 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.440873536957042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5870 % Double Excitation Contribution : 4.4130 % ||T1||/||T2|| : 4.6540 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 | 120 | | 0.961360 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054091 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044227 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.043480 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.049747 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.057020 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043062 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.073539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3475 % Double Excitation Contribution : 4.6525 % ||T1||/||T2|| : 4.5270 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 | 121 | | 0.954196 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.051885 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.061133 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.074853 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.043442 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.050210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568161 15.460436 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568160 15.460427 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.612796707609334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6343 % Double Excitation Contribution : 4.3657 % ||T1||/||T2|| : 4.6804 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 | 120 | | 0.961598 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.053922 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.043903 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.043062 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.049353 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.056301 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.042684 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.072794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041788 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.903224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5556248800 15.1193220866 2 0.7373332444 20.0638582051 3 0.9005097975 24.5041180833 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.625332076454214 @@ 7 2 -198.443623712032803 @@ 7 3 -198.280447159014273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6100 % Double Excitation Contribution (+/-): 0.3925 % / 0.9976 % ||T1||/||T2|| : 8.4226 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 | 120 | | 0.977593 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027339 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024718 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.027075 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029630 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.033194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4853 % Double Excitation Contribution (+/-): 0.4100 % / 1.1047 % ||T1||/||T2|| : 8.0634 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 | 121 | | 0.972191 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.026633 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026681 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.031582 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.036074 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.026714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7816 % Double Excitation Contribution (+/-): 0.5114 % / 1.7070 % ||T1||/||T2|| : 6.6392 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 | 54 | | 0.844431 | | 5 3 | 2 1 | 55 | | 0.461207 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049493 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.032085 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.033546 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.044029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 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= 0.900510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555614 15.119031 2 0.737322 20.063556 3 0.900503 24.503936 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.280453847513996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6100 % Double Excitation Contribution (+/-): 0.3925 % / 0.9976 % ||T1||/||T2|| : 8.4226 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 | 120 | | 0.977593 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027339 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024718 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.027075 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029630 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.033194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4853 % Double Excitation Contribution (+/-): 0.4100 % / 1.1047 % ||T1||/||T2|| : 8.0634 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 | 121 | | 0.972191 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.026633 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026681 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.031582 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.036074 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.026714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7816 % Double Excitation Contribution (+/-): 0.5114 % / 1.7070 % ||T1||/||T2|| : 6.6392 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 | 54 | | 0.844432 | | 5 3 | 2 1 | 55 | | 0.461207 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049493 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.032084 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.033546 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.044029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 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= 0.737322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555359 15.112075 2 0.737081 20.056988 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= 0.737081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555358 15.112052 2 0.737080 20.056964 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.443877074873399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6263 % Double Excitation Contribution (+/-): 0.3879 % / 0.9858 % ||T1||/||T2|| : 8.4732 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 | 120 | | 0.977668 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027250 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024625 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.026831 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029244 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5044 % Double Excitation Contribution (+/-): 0.4046 % / 1.0910 % ||T1||/||T2|| : 8.1155 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 | 121 | | 0.972276 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.026554 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026294 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.031189 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.035673 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.026483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024459 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555108 15.105270 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555108 15.105248 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.625849287890389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6423 % Double Excitation Contribution (+/-): 0.3834 % / 0.9743 % ||T1||/||T2|| : 8.5238 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 | 120 | | 0.977745 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027159 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024529 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.026592 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.028870 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023304 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 1.245889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6567031148 17.8698007679 2 0.6603167866 17.9681337802 3 1.1455812915 31.1728526663 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.524253841695582 @@ 8 2 -198.520640169875008 @@ 8 3 -198.035375664983718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6496 % Double Excitation Contribution : 4.3504 % ||T1||/||T2|| : 4.6890 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 | 86 | | 0.689084 | | 3 6 | 1 1 | 71 | | 0.689084 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051048 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.044942 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.044942 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.051048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8047 % Double Excitation Contribution : 4.1953 % ||T1||/||T2|| : 4.7787 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 | 86 | | 0.689479 | | 3 6 | 1 1 | 71 | | -0.689479 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.050688 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.043714 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.043714 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0582 % Double Excitation Contribution : 99.9418 % ||T1||/||T2|| : 0.0241 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 | 86 | | 0.010564 | | 2 7 | 2 1 | 87 | | 0.006473 | | 2 7 | 3 1 | 88 | | -0.007873 | | 3 6 | 1 1 | 71 | | 0.010564 | | 3 6 | 2 1 | 72 | | 0.006473 | | 3 6 | 3 1 | 73 | | -0.007873 | | 6 3 | 1 1 | 40 | | 0.008198 | | 7 2 | 1 1 | 25 | | 0.008199 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.503461 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.417183 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.503452 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.417178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.004825 Printed all double excitations greater than 0.199942 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= 1.145581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656510 17.864549 2 0.660115 17.962647 3 1.150727 31.312873 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= 1.150727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656523 17.864903 2 0.660125 17.962903 3 1.150472 31.305928 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= 1.150472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656522 17.864885 2 0.660124 17.962885 3 1.150484 31.306273 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.030472570086886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6867 % Double Excitation Contribution : 4.3133 % ||T1||/||T2|| : 4.7100 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 | 86 | | 0.689220 | | 3 6 | 1 1 | 71 | | 0.689220 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.050629 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.044528 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.044528 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.050629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8393 % Double Excitation Contribution : 4.1607 % ||T1||/||T2|| : 4.7994 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 | 86 | | 0.689605 | | 3 6 | 1 1 | 71 | | -0.689605 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.050287 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.043315 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.043315 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.050287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0605 % Double Excitation Contribution : 99.9395 % ||T1||/||T2|| : 0.0246 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 | 86 | | 0.010649 | | 2 7 | 2 1 | 87 | | 0.006492 | | 2 7 | 3 1 | 88 | | -0.007949 | | 3 6 | 1 1 | 71 | | 0.010649 | | 3 6 | 2 1 | 72 | | 0.006492 | | 3 6 | 3 1 | 73 | | -0.007949 | | 6 3 | 1 1 | 40 | | 0.008666 | | 7 2 | 1 1 | 25 | | 0.008666 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.499782 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.421208 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.499775 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.421205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.004918 Printed all double excitations greater than 0.199940 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= 0.660124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655788 17.844901 2 0.659361 17.942131 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= 0.659361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655787 17.844862 2 0.659360 17.942091 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.521597234582060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8324 % Double Excitation Contribution : 4.1676 % ||T1||/||T2|| : 4.7953 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 | 86 | | 0.689753 | | 3 6 | 1 1 | 71 | | 0.689753 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.048992 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.042915 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.042915 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9839 % Double Excitation Contribution : 4.0161 % ||T1||/||T2|| : 4.8888 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 | 86 | | 0.690132 | | 3 6 | 1 1 | 71 | | -0.690132 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048631 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.041678 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.041678 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040080 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655780 17.844683 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.525176889920942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8324 % Double Excitation Contribution : 4.1676 % ||T1||/||T2|| : 4.7953 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 | 86 | | 0.689753 | | 3 6 | 1 1 | 71 | | 0.689753 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.048992 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.042915 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.042915 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040829 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 1.238384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6459836536 17.5781093916 2 0.6610825826 17.9889721506 3 1.0803510482 29.3978474550 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.534973302863648 @@ 8 2 -198.519874373832607 @@ 8 3 -198.100605908239515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6175 % Double Excitation Contribution (+/-): 0.3754 % / 1.0071 % ||T1||/||T2|| : 8.4460 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 | 86 | | 0.698342 | | 3 6 | 1 1 | 71 | | 0.698342 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024816 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5184 % Double Excitation Contribution (+/-): 0.4070 % / 1.0746 % ||T1||/||T2|| : 8.1544 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 | 86 | | 0.699180 | | 3 6 | 1 1 | 71 | | -0.699180 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.025145 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.025145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0307 % Double Excitation Contribution (+/-): 31.0111 % / 68.9582 % ||T1||/||T2|| : 0.0175 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 | 86 | | -0.006074 | | 2 7 | 3 1 | 88 | | 0.006504 | | 3 6 | 1 1 | 71 | | 0.006074 | | 3 6 | 3 1 | 73 | | -0.006504 | | 6 3 | 1 1 | 40 | | -0.006432 | | 7 2 | 1 1 | 25 | | 0.006432 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.405404 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.408871 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.331863 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.361519 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.408872 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.361519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.003505 Printed all double excitations greater than 0.199969 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= 1.080351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645654 17.569135 2 0.660775 17.980593 3 1.088871 29.629680 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= 1.088871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645690 17.570118 2 0.660811 17.981593 3 1.088435 29.617834 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= 1.088435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645688 17.570068 2 0.660810 17.981542 3 1.088458 29.618440 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.092499274548885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6365 % Double Excitation Contribution (+/-): 0.3702 % / 0.9933 % ||T1||/||T2|| : 8.5053 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 | 86 | | 0.698413 | | 3 6 | 1 1 | 71 | | 0.698413 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024491 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5392 % Double Excitation Contribution (+/-): 0.4011 % / 1.0597 % ||T1||/||T2|| : 8.2132 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 | 86 | | 0.699258 | | 3 6 | 1 1 | 71 | | -0.699258 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.024811 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0334 % Double Excitation Contribution (+/-): 30.6264 % / 69.3402 % ||T1||/||T2|| : 0.0183 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 | 86 | | -0.006337 | | 2 7 | 3 1 | 88 | | 0.006622 | | 3 6 | 1 1 | 71 | | 0.006337 | | 3 6 | 3 1 | 73 | | -0.006622 | | 6 3 | 1 1 | 40 | | -0.006946 | | 7 2 | 1 1 | 25 | | 0.006946 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.396981 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.405440 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.335665 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.367168 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.405440 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.367168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.003655 Printed all double excitations greater than 0.199967 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= 0.660810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644976 17.550694 2 0.660144 17.963424 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= 0.660144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644974 17.550635 2 0.660141 17.963363 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.520815475356187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6774 % Double Excitation Contribution (+/-): 0.3591 % / 0.9634 % ||T1||/||T2|| : 8.6378 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 | 86 | | 0.698564 | | 3 6 | 1 1 | 71 | | 0.698564 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023796 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.023796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.3883 % / 1.0274 % ||T1||/||T2|| : 8.3450 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 | 86 | | 0.699424 | | 3 6 | 1 1 | 71 | | -0.699424 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.024091 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023796 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644956 17.550137 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.536001268130633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.3588 % / 0.9626 % ||T1||/||T2|| : 8.6418 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 | 86 | | 0.698569 | | 3 6 | 1 1 | 71 | | 0.698569 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023779 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.023779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022990 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5537679839 Total MP2 energy: -199.1621730538 Total CC2 energy: -199.1650536418 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8188811 | 22.28289 | 179723.620 | 96.94 | | ^1Ag | 2 | 0.8772854 | 23.87215 | 192541.898 | 96.14 | | ^1Ag | 3 | 1.0029431 | 27.29147 | 220120.575 | 96.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7811343 | 21.25575 | 171439.169 | 99.03 | | ^3Ag | 2 | 0.8045435 | 21.89274 | 176576.889 | 98.87 | | ^3Ag | 3 | 0.9602669 | 26.13019 | 210754.232 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5178902 | 14.09251 | 113663.768 | 96.72 | | ^1B3u | 2 | 0.7507844 | 20.42988 | 164778.127 | 97.09 | | ^1B3u | 3 | 0.9855348 | 26.81777 | 216299.877 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4795840 | 13.05014 | 105256.519 | 98.96 | | ^3B3u | 2 | 0.7116840 | 19.36591 | 156196.584 | 98.95 | | ^3B3u | 3 | 0.9624713 | 26.19018 | 211238.037 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5178902 | 14.09251 | 113663.768 | 96.72 | | ^1B2u | 2 | 0.7507844 | 20.42988 | 164778.127 | 97.09 | | ^1B2u | 3 | 0.9855348 | 26.81777 | 216299.877 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4795840 | 13.05014 | 105256.519 | 98.96 | | ^3B2u | 2 | 0.7116840 | 19.36591 | 156196.584 | 98.95 | | ^3B2u | 3 | 0.9624713 | 26.19018 | 211238.037 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8187029 | 22.27804 | 179684.522 | 96.66 | | ^1B1g | 2 | 0.8188814 | 22.28290 | 179723.690 | 96.48 | | ^1B1g | 3 | 1.0661003 | 29.01007 | 233981.976 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8045439 | 21.89275 | 176576.973 | 98.87 | | ^3B1g | 2 | 0.8191968 | 22.29148 | 179792.911 | 98.77 | | ^3B1g | 3 | 1.0584629 | 28.80224 | 232305.753 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6485210 | 17.64715 | 142333.905 | 96.61 | | ^1B1u | 2 | 0.6712604 | 18.26592 | 147324.629 | 96.20 | | ^1B1u | 3 | 0.9342598 | 25.42250 | 205046.313 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6179476 | 16.81521 | 135623.818 | 98.95 | | ^3B1u | 2 | 0.6376953 | 17.35257 | 139957.936 | 98.85 | | ^3B1u | 3 | 0.8829837 | 24.02721 | 193792.516 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5617148 | 15.28504 | 123282.157 | 96.51 | | ^1B2g | 2 | 0.7322409 | 19.92529 | 160708.293 | 96.32 | | ^1B2g | 3 | 0.9342958 | 25.42348 | 205054.221 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5485666 | 14.92726 | 120396.457 | 98.83 | | ^3B2g | 2 | 0.7293812 | 19.84747 | 160080.673 | 98.73 | | ^3B2g | 3 | 0.9001779 | 24.49509 | 197566.222 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5617148 | 15.28504 | 123282.157 | 96.51 | | ^1B3g | 2 | 0.7322409 | 19.92529 | 160708.293 | 96.32 | | ^1B3g | 3 | 0.9342958 | 25.42348 | 205054.221 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5485666 | 14.92726 | 120396.457 | 98.83 | | ^3B3g | 2 | 0.7293812 | 19.84747 | 160080.673 | 98.73 | | ^3B3g | 3 | 0.9001779 | 24.49509 | 197566.222 | 98.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6485207 | 17.64715 | 142333.839 | 96.61 | | ^1Au | 2 | 0.6517707 | 17.73558 | 143047.138 | 96.71 | | ^1Au | 3 | 1.2373039 | 33.66875 | 271556.825 | 95.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6376953 | 17.35257 | 139957.945 | 98.85 | | ^3Au | 2 | 0.6526470 | 17.75943 | 143239.455 | 98.77 | | ^3Au | 3 | 1.2302498 | 33.47680 | 270008.615 | 98.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3461725668 2 ^1Ag -198.2877681958 3 ^1Ag -198.1621104963 1 ^3Ag -198.3839193045 2 ^3Ag -198.3605101321 3 ^3Ag -198.2047866941 1 ^1B3u -198.6471634018 2 ^1B3u -198.4142692447 3 ^1B3u -198.1795188775 1 ^3B3u -198.6854696505 2 ^3B3u -198.4533696315 3 ^3B3u -198.2025823160 1 ^1B2u -198.6471634018 2 ^1B2u -198.4142692447 3 ^1B2u -198.1795188775 1 ^3B2u -198.6854696505 2 ^3B2u -198.4533696315 3 ^3B2u -198.2025823160 1 ^1B1g -198.3463507141 2 ^1B1g -198.3461722505 3 ^1B1g -198.0989533053 1 ^3B1g -198.3605097476 2 ^3B1g -198.3458568576 3 ^3B1g -198.1065907388 1 ^1B1u -198.5165326489 2 ^1B1u -198.4937932368 3 ^1B1u -198.2307938888 1 ^3B1u -198.5471060536 2 ^3B1u -198.5273583563 3 ^3B1u -198.2820699625 1 ^1B2g -198.6033387995 2 ^1B2g -198.4328127758 3 ^1B2g -198.2307578558 1 ^3B2g -198.6164870159 2 ^3B2g -198.4356724218 3 ^3B2g -198.2648756922 1 ^1B3g -198.6033387995 2 ^1B3g -198.4328127758 3 ^1B3g -198.2307578558 1 ^3B3g -198.6164870159 2 ^3B3g -198.4356724218 3 ^3B3g -198.2648756922 1 ^1Au -198.5165329461 2 ^1Au -198.5132829161 3 ^1Au -197.9277496947 1 ^3Au -198.5273583170 2 ^3Au -198.5124066555 3 ^3Au -197.9348038581 Total SCF energy: -198.5537679839 Total RSTAR energy: -199.1650536418 Total CCSD energy: -199.1666935468 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8246433 | 22.43969 | 180988.278 | 96.95 | | ^1Ag | 2 | 0.8902934 | 24.22612 | 195396.811 | 96.43 | | ^1Ag | 3 | 1.0087553 | 27.44963 | 221396.193 | 96.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7850743 | 21.36296 | 172303.881 | 99.14 | | ^3Ag | 2 | 0.8101120 | 22.04427 | 177799.021 | 99.00 | | ^3Ag | 3 | 0.9637938 | 26.22616 | 211528.289 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5245982 | 14.27504 | 115136.002 | 96.84 | | ^1B3u | 2 | 0.7531561 | 20.49442 | 165298.646 | 96.84 | | ^1B3u | 3 | 0.9929118 | 27.01850 | 217918.952 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4833970 | 13.15390 | 106093.386 | 99.03 | | ^3B3u | 2 | 0.7135919 | 19.41782 | 156615.324 | 98.94 | | ^3B3u | 3 | 0.9674688 | 26.32616 | 212334.849 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5245982 | 14.27504 | 115136.002 | 96.84 | | ^1B2u | 2 | 0.7531561 | 20.49442 | 165298.646 | 96.84 | | ^1B2u | 3 | 0.9929118 | 27.01850 | 217918.952 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4833970 | 13.15390 | 106093.386 | 99.03 | | ^3B2u | 2 | 0.7135919 | 19.41782 | 156615.324 | 98.94 | | ^3B2u | 3 | 0.9674688 | 26.32616 | 212334.849 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8246432 | 22.43968 | 180988.253 | 96.50 | | ^1B1g | 2 | 0.8250893 | 22.45182 | 181086.177 | 96.80 | | ^1B1g | 3 | 1.0739724 | 29.22428 | 235709.700 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8101145 | 22.04434 | 177799.573 | 99.00 | | ^3B1g | 2 | 0.8249075 | 22.44687 | 181046.258 | 98.88 | | ^3B1g | 3 | 1.0669894 | 29.03426 | 234177.106 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6545327 | 17.81074 | 143653.315 | 96.69 | | ^1B1u | 2 | 0.6819043 | 18.55556 | 149660.691 | 96.47 | | ^1B1u | 3 | 0.9405280 | 25.59307 | 206422.032 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6220491 | 16.92682 | 136523.996 | 99.06 | | ^3B1u | 2 | 0.6432484 | 17.50368 | 141176.705 | 98.96 | | ^3B1u | 3 | 0.8833223 | 24.03642 | 193866.829 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5677842 | 15.45019 | 124614.230 | 96.54 | | ^1B2g | 2 | 0.7392698 | 20.11655 | 162250.963 | 96.42 | | ^1B2g | 3 | 0.9395029 | 25.56517 | 206197.049 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5539376 | 15.07341 | 121575.255 | 98.93 | | ^3B2g | 2 | 0.7355996 | 20.01668 | 161445.455 | 98.86 | | ^3B2g | 3 | 0.9032240 | 24.57797 | 198234.748 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5677842 | 15.45019 | 124614.230 | 96.54 | | ^1B3g | 2 | 0.7392698 | 20.11655 | 162250.963 | 96.42 | | ^1B3g | 3 | 0.9395029 | 25.56517 | 206197.049 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5539376 | 15.07341 | 121575.255 | 98.93 | | ^3B3g | 2 | 0.7355996 | 20.01668 | 161445.455 | 98.86 | | ^3B3g | 3 | 0.9032240 | 24.57797 | 198234.748 | 98.50 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6545332 | 17.81075 | 143653.436 | 96.69 | | ^1Au | 2 | 0.6580320 | 17.90596 | 144421.337 | 96.83 | | ^1Au | 3 | 1.2458891 | 33.90237 | 273441.051 | 94.99 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6432491 | 17.50370 | 141176.849 | 98.96 | | ^3Au | 2 | 0.6587089 | 17.92438 | 144569.892 | 98.90 | | ^3Au | 3 | 1.2383843 | 33.69815 | 271793.943 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3420502679 2 ^1Ag -198.2764001612 3 ^1Ag -198.1579382586 1 ^3Ag -198.3816192929 2 ^3Ag -198.3565815939 3 ^3Ag -198.2028997368 1 ^1B3u -198.6420953183 2 ^1B3u -198.4135374929 3 ^1B3u -198.1737817333 1 ^3B3u -198.6832965082 2 ^3B3u -198.4531016190 3 ^3B3u -198.1992247784 1 ^1B2u -198.6420953183 2 ^1B2u -198.4135374929 3 ^1B2u -198.1737817333 1 ^3B2u -198.6832965082 2 ^3B2u -198.4531016190 3 ^3B2u -198.1992247784 1 ^1B1g -198.3420503815 2 ^1B1g -198.3416042086 3 ^1B1g -198.0927211203 1 ^3B1g -198.3565790765 2 ^3B1g -198.3417860903 3 ^3B1g -198.0997041329 1 ^1B1u -198.5121608761 2 ^1B1u -198.4847892563 3 ^1B1u -198.2261655550 1 ^3B1u -198.5446444448 2 ^3B1u -198.5234451414 3 ^3B1u -198.2833712732 1 ^1B2g -198.5989093301 2 ^1B2g -198.4274237562 3 ^1B2g -198.2271906548 1 ^3B2g -198.6127559196 2 ^3B2g -198.4310939208 3 ^3B2g -198.2634695685 1 ^1B3g -198.5989093301 2 ^1B3g -198.4274237562 3 ^1B3g -198.2271906548 1 ^3B3g -198.6127559196 2 ^3B3g -198.4310939208 3 ^3B3g -198.2634695685 1 ^1Au -198.5121603267 2 ^1Au -198.5086615130 3 ^1Au -197.9208044367 1 ^3Au -198.5234444858 2 ^3Au -198.5079846436 3 ^3Au -197.9283092117 Total SCF energy: -198.5537679839 Total RSTAR energy: -199.1666935468 Total CC3 energy: -199.1809569565 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8255586 | 22.46459 | 181189.178 | 96.13 | | ^1Ag | 2 | 0.8902083 | 24.22380 | 195378.147 | 95.13 | | ^1Ag | 3 | 1.0074210 | 27.41332 | 221103.352 | 95.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7876593 | 21.43330 | 172871.232 | 98.92 | | ^3Ag | 2 | 0.8118763 | 22.09228 | 178186.261 | 98.73 | | ^3Ag | 3 | 0.9638943 | 26.22890 | 211550.352 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5251086 | 14.28893 | 115248.016 | 96.09 | | ^1B3u | 2 | 0.7521274 | 20.46643 | 165072.891 | 96.02 | | ^1B3u | 3 | 0.9904447 | 26.95137 | 217377.482 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4842780 | 13.17788 | 106286.740 | 98.81 | | ^3B3u | 2 | 0.7129222 | 19.39960 | 156468.337 | 98.62 | | ^3B3u | 3 | 0.9655263 | 26.27331 | 211908.530 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5251086 | 14.28893 | 115248.016 | 96.09 | | ^1B2u | 2 | 0.7521274 | 20.46643 | 165072.891 | 96.02 | | ^1B2u | 3 | 0.9904447 | 26.95137 | 217377.482 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4842780 | 13.17788 | 106286.740 | 98.81 | | ^3B2u | 2 | 0.7129222 | 19.39960 | 156468.337 | 98.62 | | ^3B2u | 3 | 0.9655263 | 26.27331 | 211908.530 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8255571 | 22.46455 | 181188.847 | 95.50 | | ^1B1g | 2 | 0.8264555 | 22.48900 | 181386.019 | 95.94 | | ^1B1g | 3 | 1.0717035 | 29.16253 | 235211.719 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8118801 | 22.09238 | 178187.076 | 98.73 | | ^3B1g | 2 | 0.8261935 | 22.48187 | 181328.502 | 98.55 | | ^3B1g | 3 | 1.0517253 | 28.61890 | 230827.028 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6557818 | 17.84473 | 143927.476 | 95.83 | | ^1B1u | 2 | 0.6830597 | 18.58700 | 149914.273 | 95.44 | | ^1B1u | 3 | 0.9399668 | 25.57780 | 206298.874 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6244070 | 16.99098 | 137041.487 | 98.80 | | ^3B1u | 2 | 0.6449507 | 17.55000 | 141550.323 | 98.68 | | ^3B1u | 3 | 0.8836400 | 24.04507 | 193936.557 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5681602 | 15.46043 | 124696.760 | 95.63 | | ^1B2g | 2 | 0.7400834 | 20.13869 | 162429.534 | 95.35 | | ^1B2g | 3 | 0.9363120 | 25.47835 | 205496.731 | 92.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5551077 | 15.10525 | 121832.050 | 98.64 | | ^3B2g | 2 | 0.7370799 | 20.05696 | 161770.334 | 98.50 | | ^3B2g | 3 | 0.9005031 | 24.50394 | 197637.586 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5681602 | 15.46043 | 124696.760 | 95.63 | | ^1B3g | 2 | 0.7400834 | 20.13869 | 162429.534 | 95.35 | | ^1B3g | 3 | 0.9363120 | 25.47835 | 205496.731 | 92.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5551077 | 15.10525 | 121832.050 | 98.64 | | ^3B3g | 2 | 0.7370799 | 20.05696 | 161770.334 | 98.50 | | ^3B3g | 3 | 0.9005031 | 24.50394 | 197637.586 | 97.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6557801 | 17.84468 | 143927.087 | 95.83 | | ^1Au | 2 | 0.6593597 | 17.94209 | 144712.731 | 95.98 | | ^1Au | 3 | 1.1504844 | 31.30627 | 252502.134 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6449557 | 17.55014 | 141551.411 | 98.68 | | ^3Au | 2 | 0.6601415 | 17.96336 | 144884.307 | 98.58 | | ^3Au | 3 | 1.0884577 | 29.61844 | 238888.846 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3553983117 2 ^1Ag -198.2907486076 3 ^1Ag -198.1735359512 1 ^3Ag -198.3932976626 2 ^3Ag -198.3690806065 3 ^3Ag -198.2170626198 1 ^1B3u -198.6558483532 2 ^1B3u -198.4288295180 3 ^1B3u -198.1905122630 1 ^3B3u -198.6966789311 2 ^3B3u -198.4680347485 3 ^3B3u -198.2154306399 1 ^1B2u -198.6558483532 2 ^1B2u -198.4288295180 3 ^1B2u -198.1905122630 1 ^3B2u -198.6966789311 2 ^3B2u -198.4680347485 3 ^3B2u -198.2154306399 1 ^1B1g -198.3553998184 2 ^1B1g -198.3545014373 3 ^1B1g -198.1092535008 1 ^3B1g -198.3690768951 2 ^3B1g -198.3547635020 3 ^3B1g -198.1292316207 1 ^1B1u -198.5251751185 2 ^1B1u -198.4978972643 3 ^1B1u -198.2409901148 1 ^3B1u -198.5565499902 2 ^3B1u -198.5360062241 3 ^3B1u -198.2973169768 1 ^1B2g -198.6127967076 2 ^1B2g -198.4408735370 3 ^1B2g -198.2446449483 1 ^3B2g -198.6258492879 2 ^3B2g -198.4438770749 3 ^3B2g -198.2804538475 1 ^1B3g -198.6127967076 2 ^1B3g -198.4408735370 3 ^1B3g -198.2446449483 1 ^3B3g -198.6258492879 2 ^3B3g -198.4438770749 3 ^3B3g -198.2804538475 1 ^1Au -198.5251768899 2 ^1Au -198.5215972346 3 ^1Au -198.0304725701 1 ^3Au -198.5360012681 2 ^3Au -198.5208154754 3 ^3Au -198.0924992745 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 159996.133 45053.351 Date and time (Linux) : Thu Jan 23 08:31:58 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 44 hours 26 minutes 39 seconds Total wall time used in DALTON: 12 hours 30 minutes 54 seconds Date and time (Linux) : Thu Jan 23 08:31:58 2020 Host name : nazare013.cluster