************************************************************************ *************** 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 20:05:39 2020 Host name : nazare063.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.05000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.730809 0.000000 1.000000 0.000000 IC 11.730809 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 43081.34 MHz ( 1.437039 cm-1) @ Nuclear repulsion energy : 38.571428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.43 seconds Total CPU time used in HERMIT: 2.62 seconds Total wall time used in HERMIT: 0.66 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 -26.394480 -1.977495 -0.759745 Huckel EHT eigenvalues for symmetry : 2 -0.851305 Huckel EHT eigenvalues for symmetry : 3 -0.851305 Huckel EHT eigenvalues for symmetry : 5 -26.395641 -1.375592 -0.467446 Huckel EHT eigenvalues for symmetry : 6 -0.608695 Huckel EHT eigenvalues for symmetry : 7 -0.608695 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.394787672 3.36D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995388 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.678947801 7.53D-01 -2.84D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991306 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.696635489 1.71D-01 -1.77D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996442 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.698178083 5.24D-02 -1.54D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994639 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.698303325 7.29D-03 -1.25D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995100 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.698306008 8.81D-04 -2.68D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995048 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.698306058 1.02D-04 -4.97D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995052 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.698306059 1.03D-05 -7.01D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995052 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.698306059 9.93D-07 -6.93D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.698306058509 9.93D-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 -26.39416815 -2.01141248 -0.87806682 0.46065025 0.62412229 1.36869112 1.91014237 2.03496814 2.63809038 4.10000429 4.80922540 5.02966579 5.17936477 5.20351934 6.87699679 10.73910234 11.04533157 11.83638330 11.85174597 14.68897085 14.85934410 15.17091707 15.36824872 2 B3u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742 4.24771320 5.12303149 5.70781068 11.41891400 11.44173259 14.36107642 14.79075871 15.08405393 16.11568403 31.28572851 33.83530205 3 B2u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742 4.24771320 5.12303149 5.70781068 11.41891400 11.44173259 14.36107642 14.79075871 15.08405393 16.11568403 31.28572851 33.83530205 4 B1g 1.36869112 4.10000429 5.17936477 11.04533157 11.83638330 14.85934410 15.17091707 31.15157723 5 B1u -26.39353789 -1.39197132 0.35386082 0.65113396 0.96752909 1.83290387 1.95955517 2.45141948 4.07987942 4.63809146 5.30470863 5.40689364 5.57864814 6.97939553 8.47037640 11.53635703 11.96519729 12.81063825 13.56535489 14.83475186 15.00607213 15.56757211 6 B2g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573 5.20897793 5.61120751 6.94493975 12.37440060 13.92224915 14.34809026 15.27644333 15.87945923 17.20498563 31.72636106 34.36034349 7 B3g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573 5.20897793 5.61120751 6.94493975 12.37440060 13.92224915 14.34809026 15.27644333 15.87945923 17.20498563 31.72636106 34.36034349 8 Au 1.83290387 5.30470863 5.57864814 11.96519729 13.56535489 15.00607213 15.69993944 31.45758284 E(LUMO) : 0.35386082 au (symmetry 5) - E(HOMO) : -0.57852379 au (symmetry 6) ------------------------------------------ gap : 0.93238460 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.604 0.322 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.698306058509 @ Nuclear repulsion: 38.571428571429 @ Electronic energy: -237.269734629938 @ Final gradient norm: 0.000000992906 Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.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 0.7084 -0.0084 0.0035 0.0869 -0.0146 0.0000 0.1861 2 F :s 0.0055 0.6194 0.2340 0.0636 -0.0292 0.0000 1.0557 3 F :s -0.0001 0.0060 -0.0228 -0.8698 0.2053 -0.0000 -1.9374 4 F :s -0.0017 -0.0201 0.0228 0.0649 -0.0120 0.0000 1.9639 5 F :s -0.0020 -0.0724 0.1744 3.0622 -0.3819 0.0000 3.1783 6 F :pz -0.0078 -0.1948 0.6521 -0.1332 -0.1744 -0.0000 -0.0989 7 F :pz 0.0039 -0.0125 -0.0036 0.1147 0.5287 0.0000 -0.6272 8 F :pz 0.0045 0.0366 -0.0043 -0.5775 -2.4452 0.0000 2.6671 9 F :pz 0.0018 0.0372 -0.0511 0.2503 1.4826 -0.0000 -0.7975 10 F :dxx -0.0006 0.0006 0.0011 -0.0315 0.0047 -0.0044 -0.0657 11 F :dyy -0.0006 0.0006 0.0011 -0.0315 0.0047 0.0044 -0.0657 12 F :dzz -0.0001 0.0030 -0.0031 -0.0320 0.0072 0.0000 -0.0545 13 F :dxx 0.0010 -0.0030 0.0012 -0.0582 0.0073 -0.0261 -0.1460 14 F :dyy 0.0010 -0.0030 0.0012 -0.0582 0.0073 0.0261 -0.1460 15 F :dzz -0.0009 0.0071 -0.0116 -0.0678 0.0422 -0.0000 -0.1470 16 F :dxx -0.0000 0.0008 -0.0099 -0.5756 0.1548 -0.3270 -1.2424 17 F :dyy -0.0000 0.0008 -0.0099 -0.5756 0.1548 0.3270 -1.2424 18 F :dzz 0.0002 0.0108 -0.0284 -0.5783 0.1282 -0.0000 -0.8309 19 F :fxxz -0.0001 0.0004 -0.0005 0.0034 0.0128 0.0005 -0.0112 20 F :fyyz -0.0001 0.0004 -0.0005 0.0034 0.0128 -0.0005 -0.0112 22 F :fxxz -0.0001 -0.0014 -0.0031 0.0553 0.2618 0.0041 -0.2927 23 F :fyyz -0.0001 -0.0014 -0.0031 0.0553 0.2618 -0.0041 -0.2927 24 F :fzzz -0.0002 -0.0058 0.0024 0.0608 0.2539 -0.0000 -0.2895 25 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 0.0066 -0.0205 26 F :g500 -0.0003 0.0005 -0.0002 -0.0210 0.0038 0.0000 -0.0410 27 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 0.0068 -0.0493 28 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 -0.0066 -0.0205 29 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 -0.0068 -0.0493 30 F :g500 0.0000 0.0008 -0.0007 -0.0104 0.0023 0.0000 -0.0233 Orbital 8 9 10 11 12 13 1 F :s -0.1345 -0.0369 -0.0000 0.0339 0.3999 -0.0000 2 F :s -0.8231 -0.2450 -0.0000 0.3356 0.8337 -0.0000 3 F :s 1.2374 0.5519 0.0000 -0.1500 -5.6743 0.0000 4 F :s -1.6708 -1.9443 -0.0000 -0.3375 9.5748 -0.0000 5 F :s -1.6272 0.2445 0.0000 0.5880 2.8394 -0.0000 6 F :pz -0.4340 0.3566 0.0000 -0.5881 0.0583 0.0000 7 F :pz -1.1164 1.6152 -0.0000 0.1436 -0.3733 0.0000 8 F :pz 5.0796 -5.6941 -0.0000 0.4560 1.4078 -0.0000 9 F :pz -0.9187 0.1491 -0.0000 -0.2120 -0.1542 0.0000 10 F :dxx 0.0407 0.0166 0.0089 0.0310 -0.1714 -0.0729 11 F :dyy 0.0407 0.0166 -0.0089 0.0310 -0.1714 0.0729 12 F :dzz 0.0465 0.0013 0.0000 -0.0863 -0.1663 -0.0000 13 F :dxx 0.0800 0.0059 -0.0052 0.0031 -0.4084 -0.0179 14 F :dyy 0.0800 0.0059 0.0052 0.0031 -0.4084 0.0179 15 F :dzz 0.0918 0.1298 0.0000 -0.0624 -0.5083 0.0000 16 F :dxx 0.4971 -0.1156 -0.0924 -0.3715 -1.4547 0.2177 17 F :dyy 0.4971 -0.1156 0.0924 -0.3715 -1.4547 -0.2177 18 F :dzz 0.9190 0.7799 0.0000 0.2717 -1.5914 0.0000 19 F :fxxz -0.0251 0.0189 0.0273 -0.0097 -0.0049 0.0058 20 F :fyyz -0.0251 0.0189 -0.0273 -0.0097 -0.0049 -0.0058 21 F :fzzz -0.0219 0.0205 0.0000 0.0014 -0.0018 0.0000 22 F :fxxz -0.5352 0.6830 -0.3205 -0.0379 -0.2486 -0.0450 23 F :fyyz -0.5352 0.6830 0.3205 -0.0379 -0.2486 0.0450 24 F :fzzz -0.5435 0.6793 0.0000 0.0315 -0.1461 0.0000 25 F :g500 0.0169 0.0132 0.0076 0.0211 -0.0627 -0.0470 26 F :g500 0.0339 0.0264 0.0000 0.0422 -0.1254 -0.0000 27 F :g500 0.0232 -0.0023 0.0092 -0.0429 -0.1216 -0.0555 28 F :g500 0.0169 0.0132 -0.0076 0.0211 -0.0627 0.0470 29 F :g500 0.0232 -0.0023 -0.0092 -0.0429 -0.1216 0.0555 30 F :g500 0.0112 -0.0115 -0.0000 -0.0485 -0.0601 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582 2 F :px -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599 3 F :px 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906 4 F :px -0.0431 1.0511 -0.0868 -0.6627 0.2093 -0.0000 0.6511 5 F :dxz -0.0038 0.0024 0.0107 0.0022 -0.0758 -0.0000 0.0325 6 F :dxz -0.0067 0.0037 0.0661 0.0108 -0.0215 0.0000 0.0264 7 F :dxz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219 8 F :fxxx -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701 9 F :fxyy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701 10 F :fxzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749 11 F :fxxx -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466 12 F :fxyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466 13 F :fxzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197 14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172 15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172 16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 -0.0000 0.0218 Orbital 8 9 10 11 1 F :px 0.0032 -0.0000 -0.5733 5.2873 2 F :px -0.1307 0.0000 0.2050 -2.5226 3 F :px 0.4099 0.0000 1.2135 -5.7027 4 F :px 0.0072 0.0000 0.0627 -1.0857 5 F :dxz 0.1366 -0.0000 -0.0048 -0.0139 6 F :dxz -0.0435 -0.0000 0.4146 0.1627 7 F :dxz -0.4448 -0.0000 -0.0898 -0.0094 8 F :fxxx 0.0029 -0.0020 -0.0540 0.0287 9 F :fxyy 0.0029 0.0059 -0.0540 0.0287 10 F :fxzz -0.0317 -0.0000 0.1004 0.0981 11 F :fxxx -0.1700 -0.0090 -0.1290 0.5630 12 F :fxyy -0.1700 0.0270 -0.1290 0.5630 13 F :fxzz 0.2513 -0.0000 -0.1953 0.5147 14 F :g500 0.0810 -0.1409 0.1120 -0.0095 15 F :g500 0.0810 0.4228 0.1120 -0.0095 16 F :g500 0.1100 0.0000 -0.2220 -0.0273 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582 2 F :py -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599 3 F :py 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906 4 F :py -0.0431 1.0511 -0.0868 -0.6627 0.2093 0.0000 0.6511 5 F :dyz -0.0038 0.0024 0.0107 0.0022 -0.0758 0.0000 0.0325 6 F :dyz -0.0067 0.0037 0.0661 0.0108 -0.0215 -0.0000 0.0264 7 F :dyz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219 8 F :fxxy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701 9 F :fyyy -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701 10 F :fyzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749 11 F :fxxy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466 12 F :fyyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466 13 F :fyzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197 14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172 15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172 16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 0.0000 0.0218 Orbital 8 9 10 11 1 F :py 0.0032 -0.0000 -0.5733 5.2873 2 F :py -0.1307 0.0000 0.2050 -2.5226 3 F :py 0.4099 0.0000 1.2135 -5.7027 4 F :py 0.0072 0.0000 0.0627 -1.0857 5 F :dyz 0.1366 0.0000 -0.0048 -0.0139 6 F :dyz -0.0435 -0.0000 0.4146 0.1627 7 F :dyz -0.4448 -0.0000 -0.0898 -0.0094 8 F :fxxy 0.0029 0.0059 -0.0540 0.0287 9 F :fyyy 0.0029 -0.0020 -0.0540 0.0287 10 F :fyzz -0.0317 0.0000 0.1004 0.0981 11 F :fxxy -0.1700 0.0270 -0.1290 0.5630 12 F :fyyy -0.1700 -0.0090 -0.1290 0.5630 13 F :fyzz 0.2513 -0.0000 -0.1953 0.5147 14 F :g500 0.0810 0.4228 0.1120 -0.0095 15 F :g500 0.0810 -0.1409 0.1120 -0.0095 16 F :g500 0.1100 0.0000 -0.2220 -0.0273 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0087 -0.0179 0.1459 -0.0059 -0.0000 -0.1794 -0.0404 2 F :dxy 0.0521 0.0104 0.0359 -0.1746 0.0000 3.9186 0.8975 3 F :dxy 0.6540 0.1848 -0.4354 0.0098 -0.0000 0.1043 -0.0077 4 F :fxyz -0.0010 -0.0546 -0.0117 -0.0419 -0.0000 -0.1802 0.7930 5 F :fxyz -0.0082 0.6410 0.0899 0.0982 0.0000 0.0690 -0.3094 6 F :g500 -0.0132 -0.0151 0.0939 -0.0561 -0.2036 -0.5004 -0.1171 7 F :g500 -0.0132 -0.0151 0.0939 -0.0561 0.2036 -0.5004 -0.1171 8 F :g500 -0.0136 -0.0184 0.1110 0.4489 0.0000 -0.4692 -0.0967 Orbital 8 1 F :dxy -3.7828 2 F :dxy 15.3194 3 F :dxy -0.4255 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6394 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7085 -0.0037 0.0059 -0.0319 0.0983 0.0000 0.0914 2 F :s 0.0057 0.6897 -0.2952 -0.2628 0.1204 0.0000 0.4707 3 F :s 0.0001 0.0062 0.1222 0.0550 -1.4413 0.0000 -0.1042 4 F :s -0.0015 0.0137 -0.1559 0.3784 -1.2696 0.0000 -1.5546 5 F :s -0.0018 0.0394 -2.9432 1.0067 13.9040 -0.0000 -2.2711 6 F :pz -0.0076 0.1836 0.3867 0.7149 0.1001 -0.0000 0.7483 7 F :pz 0.0046 -0.0017 0.0532 -0.0638 -0.0360 0.0000 0.0089 8 F :pz 0.0017 -0.0303 -0.0161 0.1092 -0.0591 -0.0000 1.2739 9 F :pz 0.0017 -0.0261 1.9191 -1.4713 -3.9583 0.0000 1.6040 10 F :dxx -0.0005 0.0023 -0.0009 0.0040 -0.0411 -0.0019 -0.0130 11 F :dyy -0.0005 0.0023 -0.0009 0.0040 -0.0411 0.0019 -0.0130 12 F :dzz -0.0002 0.0001 -0.0092 0.0233 -0.0316 -0.0000 -0.0687 13 F :dxx 0.0009 0.0002 -0.0031 0.0138 -0.0957 -0.0401 -0.0484 14 F :dyy 0.0009 0.0002 -0.0031 0.0138 -0.0957 0.0401 -0.0484 15 F :dzz -0.0006 -0.0018 0.0588 -0.0525 -0.1437 0.0000 0.1949 16 F :dxx 0.0001 0.0059 0.1186 0.0156 -1.2747 -0.4387 -0.0270 17 F :dyy 0.0001 0.0059 0.1186 0.0156 -1.2747 0.4387 -0.0270 18 F :dzz 0.0005 -0.0013 -0.1628 0.5008 -0.9793 0.0000 -1.8295 19 F :fxxz -0.0002 0.0000 0.0047 -0.0065 -0.0003 -0.0004 0.0180 20 F :fyyz -0.0002 0.0000 0.0047 -0.0065 -0.0003 0.0004 0.0180 22 F :fxxz 0.0000 0.0012 0.0287 -0.0379 -0.0003 -0.0006 0.0388 23 F :fyyz 0.0000 0.0012 0.0287 -0.0379 -0.0003 0.0006 0.0388 24 F :fzzz 0.0000 0.0021 0.0768 -0.1104 -0.0553 0.0000 0.2775 25 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 0.0093 0.0006 26 F :g500 -0.0003 0.0008 0.0031 -0.0001 -0.0311 0.0000 0.0012 27 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 0.0076 -0.0189 28 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 -0.0093 0.0006 29 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 -0.0076 -0.0189 30 F :g500 -0.0000 0.0001 -0.0071 0.0128 -0.0074 -0.0000 -0.0403 Orbital 8 9 10 11 12 1 F :s -0.2179 -0.0751 0.0219 -0.0000 0.3898 2 F :s -1.2788 -0.3289 0.0420 -0.0000 0.8452 3 F :s 3.0592 0.4004 2.1740 -0.0000 -6.8561 4 F :s -1.7940 5.1299 -4.5121 0.0000 9.9917 5 F :s -13.8188 1.8990 -5.7527 0.0000 9.9723 6 F :pz 0.0636 -0.2108 -0.4081 -0.0000 -0.1533 7 F :pz -0.0139 5.8745 0.7994 -0.0000 0.1771 8 F :pz 0.8075 -26.5073 -1.4269 0.0000 -1.9089 9 F :pz 3.0948 -0.8151 2.0734 -0.0000 -1.7029 10 F :dxx 0.0828 0.0138 0.0177 0.0742 -0.1685 11 F :dyy 0.0828 0.0138 0.0177 -0.0742 -0.1685 12 F :dzz 0.0551 0.0705 -0.0577 -0.0000 -0.1791 13 F :dxx 0.2192 0.0920 0.0436 0.0064 -0.5095 14 F :dyy 0.2192 0.0920 0.0436 -0.0064 -0.5095 15 F :dzz 0.2887 -0.2978 0.6634 -0.0000 -0.5993 16 F :dxx 2.2525 0.4688 1.0069 -0.2303 -2.4019 17 F :dyy 2.2525 0.4688 1.0069 0.2303 -2.4019 18 F :dzz 1.2185 4.5277 -0.7898 -0.0000 -1.6270 19 F :fxxz 0.0000 0.0318 0.0479 0.0104 0.0151 20 F :fyyz 0.0000 0.0318 0.0479 -0.0104 0.0151 21 F :fzzz -0.0049 0.0458 0.0187 0.0000 0.0160 22 F :fxxz -0.0431 2.1120 0.4059 -0.1569 0.2057 23 F :fyyz -0.0431 2.1120 0.4059 0.1569 0.2057 24 F :fzzz 0.0765 1.9764 1.0360 -0.0000 0.0781 25 F :g500 0.0318 0.0026 0.0232 0.0478 -0.0650 26 F :g500 0.0637 0.0053 0.0463 0.0000 -0.1300 27 F :g500 0.0568 0.0127 0.0039 0.0412 -0.1353 28 F :g500 0.0318 0.0026 0.0232 -0.0478 -0.0650 29 F :g500 0.0568 0.0127 0.0039 -0.0412 -0.1353 30 F :g500 0.0150 0.0458 -0.0626 -0.0000 -0.0606 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186 2 F :px -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002 3 F :px 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755 4 F :px 0.0538 -1.8972 -1.3026 -0.2595 -0.0000 1.0655 -0.1451 5 F :dxz 0.0004 -0.0015 0.0043 0.0092 -0.0000 0.0610 0.1367 6 F :dxz 0.0012 -0.0072 0.0402 -0.0819 0.0000 0.0700 0.0567 7 F :dxz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866 8 F :fxxx 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233 9 F :fxyy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233 10 F :fxzz 0.0005 -0.0115 -0.0216 -0.0304 -0.0000 0.0568 -0.0596 11 F :fxxx 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761 12 F :fxyy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761 13 F :fxzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702 14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947 15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947 16 F :g500 0.0002 0.0004 -0.0037 0.0171 -0.0000 0.0230 0.0640 Orbital 8 9 10 11 1 F :px 0.0696 0.0000 0.1887 5.2645 2 F :px 0.5974 0.0000 0.0602 -2.4023 3 F :px -2.3698 -0.0000 -0.6189 -6.0544 4 F :px -0.1726 0.0000 -0.2101 -0.9379 5 F :dxz 0.0991 0.0000 -0.1091 -0.0141 6 F :dxz -0.0553 -0.0000 2.5992 -0.2698 7 F :dxz 1.4169 0.0000 0.6316 -0.1074 8 F :fxxx -0.0179 0.0104 0.0033 0.0408 9 F :fxyy -0.0179 -0.0311 0.0033 0.0408 10 F :fxzz 0.0512 -0.0000 -0.0648 0.0344 11 F :fxxx 0.3249 0.0052 0.0647 0.5887 12 F :fxyy 0.3249 -0.0156 0.0647 0.5887 13 F :fxzz -0.7914 0.0000 -0.2635 0.6679 14 F :g500 0.0523 -0.1478 -0.4554 0.0332 15 F :g500 0.0523 0.4434 -0.4554 0.0332 16 F :g500 0.0422 0.0000 -0.1185 0.0289 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186 2 F :py -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002 3 F :py 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755 4 F :py 0.0538 -1.8972 -1.3026 -0.2595 0.0000 1.0655 -0.1451 5 F :dyz 0.0004 -0.0015 0.0043 0.0092 0.0000 0.0610 0.1367 6 F :dyz 0.0012 -0.0072 0.0402 -0.0819 -0.0000 0.0700 0.0567 7 F :dyz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866 8 F :fxxy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233 9 F :fyyy 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233 10 F :fyzz 0.0005 -0.0115 -0.0216 -0.0304 0.0000 0.0568 -0.0596 11 F :fxxy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761 12 F :fyyy 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761 13 F :fyzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702 14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947 15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947 16 F :g500 0.0002 0.0004 -0.0037 0.0171 0.0000 0.0230 0.0640 Orbital 8 9 10 11 1 F :py 0.0696 0.0000 0.1887 5.2645 2 F :py 0.5974 0.0000 0.0602 -2.4023 3 F :py -2.3698 -0.0000 -0.6189 -6.0544 4 F :py -0.1726 0.0000 -0.2101 -0.9379 5 F :dyz 0.0991 0.0000 -0.1091 -0.0141 6 F :dyz -0.0553 -0.0000 2.5992 -0.2698 7 F :dyz 1.4169 -0.0000 0.6316 -0.1074 8 F :fxxy -0.0179 -0.0311 0.0033 0.0408 9 F :fyyy -0.0179 0.0104 0.0033 0.0408 10 F :fyzz 0.0512 0.0000 -0.0648 0.0344 11 F :fxxy 0.3249 -0.0156 0.0647 0.5887 12 F :fyyy 0.3249 0.0052 0.0647 0.5887 13 F :fyzz -0.7914 0.0000 -0.2635 0.6679 14 F :g500 0.0523 0.4434 -0.4554 0.0332 15 F :g500 0.0523 -0.1478 -0.4554 0.0332 16 F :g500 0.0422 0.0000 -0.1185 0.0289 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0038 -0.1484 0.0648 0.0000 -0.0150 -0.2076 -0.0042 2 F :dxy 0.0802 -0.0129 -0.0066 -0.0000 0.5900 4.0772 0.0528 3 F :dxy 0.8773 0.4606 -0.5323 -0.0000 0.1260 0.1356 -0.1754 4 F :fxyz 0.0009 -0.0208 -0.0672 0.0000 -0.2003 0.0399 -0.8214 5 F :fxyz 0.0013 0.3138 0.8967 -0.0000 -0.1343 0.0089 0.5891 6 F :g500 -0.0186 -0.0957 0.0419 -0.2047 -0.1556 -0.5023 0.0255 7 F :g500 -0.0186 -0.0957 0.0419 0.2047 -0.1556 -0.5023 0.0255 8 F :g500 -0.0153 -0.0824 0.0532 0.0000 0.4128 -0.6021 -0.1865 Orbital 8 1 F :dxy -3.7959 2 F :dxy 15.3463 3 F :dxy -0.4871 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6255 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3942 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3935 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.2399483860700968 Iter. 1: Coupled cluster CC2 energy : -199.2399162154153203 Iter. 2: Coupled cluster CC2 energy : -199.2433397305501330 Iter. 3: Coupled cluster CC2 energy : -199.2436905247312779 Iter. 4: Coupled cluster CC2 energy : -199.2436185222801441 Iter. 5: Coupled cluster CC2 energy : -199.2436202553012095 Iter. 6: Coupled cluster CC2 energy : -199.2436226479454717 Iter. 7: Coupled cluster CC2 energy : -199.2436226789859290 Iter. 8: Coupled cluster CC2 energy : -199.2436226731290674 CC2 energy converged to within 0.10D-07 is -199.243622673129 Final 2-norm of the CC vector function: 2.03137286D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6983060585 Total MP2 energy: -199.2399483861 Total CC2 energy: -199.2436226731 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8527136717 23.2035193427 2 0.9024877752 24.5579415958 3 0.9655663262 26.2743962814 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.390909001394107 @@ 1 2 -198.341134897927105 @@ 1 3 -198.278056346966196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution : 3.4143 % ||T1||/||T2|| : 5.3187 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 | 113 | | 0.687485 | | 7 7 | 1 1 | 128 | | -0.687485 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038556 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038556 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.040904 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040904 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.045167 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.045167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6327 % Double Excitation Contribution : 4.3673 % ||T1||/||T2|| : 4.6795 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 | 113 | | 0.657559 | | 7 7 | 1 1 | 128 | | 0.657559 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.067147 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.050242 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5669 % Double Excitation Contribution : 3.4331 % ||T1||/||T2|| : 5.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.928580 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.046320 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.046320 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.050735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037057 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8112752192 22.0759216886 2 0.8378675807 22.7995366563 3 0.9333809405 25.3985873874 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.432347453969328 @@ 1 2 -198.405755092399232 @@ 1 3 -198.310241732585382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.4625 % / 0.5657 % ||T1||/||T2|| : 9.8110 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 | 113 | | 0.657111 | | 7 7 | 1 1 | 128 | | 0.657111 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.027676 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.020373 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.020373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7642 % Double Excitation Contribution (+/-): 0.3985 % / 0.8374 % ||T1||/||T2|| : 8.9396 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 | 113 | | -0.686575 | | 7 7 | 1 1 | 128 | | 0.686575 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.033135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7884 % Double Excitation Contribution (+/-): 0.4212 % / 0.7904 % ||T1||/||T2|| : 9.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954274 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023616 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.024055 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.024055 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022014 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223634937 11.4930953028 2 0.7071788662 19.2433158342 3 0.9161773515 24.9304539148 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.821259179449811 @@ 2 2 -198.536443806898490 @@ 2 3 -198.327445321677288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1493 % Double Excitation Contribution : 2.8507 % ||T1||/||T2|| : 5.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.869057 | | 5 6 | 2 1 | 82 | | 0.454478 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.056258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9674 % Double Excitation Contribution : 4.0326 % ||T1||/||T2|| : 4.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.434870 | | 5 6 | 2 1 | 82 | | 0.867134 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.047889 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.041771 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.055755 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.056006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7209 % Double Excitation Contribution : 5.2791 % ||T1||/||T2|| : 4.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.959409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053426 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.049113 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.059885 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.091866 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.056187 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.046759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194649 Printed all double excitations greater than 0.045953 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663783974 9.9696633377 2 0.6896669844 18.7667932884 3 0.8951320841 24.3577830595 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.877244275734398 @@ 2 2 -198.553955688765569 @@ 2 3 -198.348490589015341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.2724 % / 0.6377 % ||T1||/||T2|| : 10.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.847935 | | 5 6 | 2 1 | 82 | | 0.509835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.026704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5833 % Double Excitation Contribution (+/-): 0.4662 % / 0.9504 % ||T1||/||T2|| : 8.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.489473 | | 5 6 | 2 1 | 82 | | 0.844736 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024275 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.024279 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1378 % Double Excitation Contribution (+/-): 0.6450 % / 1.2172 % ||T1||/||T2|| : 7.2595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.954946 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.042372 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.029457 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.045485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027292 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223634937 11.4930953028 2 0.7071788662 19.2433158342 3 0.9161773515 24.9304539148 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.821259179449783 @@ 3 2 -198.536443806898490 @@ 3 3 -198.327445321677288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1493 % Double Excitation Contribution : 2.8507 % ||T1||/||T2|| : 5.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.869057 | | 5 7 | 2 1 | 90 | | 0.454478 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.056258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9674 % Double Excitation Contribution : 4.0326 % ||T1||/||T2|| : 4.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.434870 | | 5 7 | 2 1 | 90 | | 0.867134 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.041771 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.047889 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.055755 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.056006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7209 % Double Excitation Contribution : 5.2791 % ||T1||/||T2|| : 4.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.959409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053426 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.049113 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.046759 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.059885 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.091866 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.056187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194649 Printed all double excitations greater than 0.045953 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663783974 9.9696633377 2 0.6896669844 18.7667932884 3 0.8951320841 24.3577830595 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.877244275734398 @@ 3 2 -198.553955688765569 @@ 3 3 -198.348490589015341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.2724 % / 0.6377 % ||T1||/||T2|| : 10.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.847935 | | 5 7 | 2 1 | 90 | | 0.509835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.026704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5833 % Double Excitation Contribution (+/-): 0.4662 % / 0.9504 % ||T1||/||T2|| : 8.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.489473 | | 5 7 | 2 1 | 90 | | 0.844736 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024275 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.024279 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1378 % Double Excitation Contribution (+/-): 0.6450 % / 1.2172 % ||T1||/||T2|| : 7.2595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.954946 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.042372 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.029457 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.045485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027292 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8527137847 23.2035224165 2 0.8527638026 23.2048834726 3 1.0084550971 27.4414591050 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.390908888431653 @@ 4 2 -198.390858870540143 @@ 4 3 -198.235167576053840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1730 % Double Excitation Contribution : 3.8270 % ||T1||/||T2|| : 5.0130 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 | 70 | | 0.685808 | | 7 6 | 1 1 | 55 | | 0.686221 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042308 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.039348 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042286 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.039326 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.045056 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.045084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3662 % Double Excitation Contribution : 3.6338 % ||T1||/||T2|| : 5.1497 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 | 70 | | 0.685659 | | 7 6 | 1 1 | 55 | | -0.685596 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044876 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7108 % Double Excitation Contribution : 5.2892 % ||T1||/||T2|| : 4.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682234 | | 3 2 | 1 1 | 17 | | 0.682291 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.066832 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.066826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045997 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8378686804 22.7995665793 2 0.8532886250 23.2191646175 3 1.0012037859 27.2441408905 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.405753992749737 @@ 4 2 -198.390334048104648 @@ 4 3 -198.242418887232162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7642 % Double Excitation Contribution (+/-): 0.3985 % / 0.8373 % ||T1||/||T2|| : 8.9397 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 | 70 | | 0.686576 | | 7 6 | 1 1 | 55 | | 0.686573 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005130 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004840 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006864 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004721 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005130 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006864 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004721 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004840 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004872 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004872 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007592 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.006863 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.006863 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006552 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006552 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007592 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013021 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014590 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008005 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007026 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005119 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005584 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009774 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004826 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005602 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007922 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010601 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007706 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009143 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.017302 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008255 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006033 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006994 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015827 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008879 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007620 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015782 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008813 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007687 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006033 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006994 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.017302 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008255 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013021 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014590 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008006 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007026 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015783 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008813 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007687 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005119 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005584 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009774 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004826 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005602 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.008879 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007922 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010601 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007706 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009143 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.015827 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007620 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006730 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.012973 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.012742 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.020647 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021891 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005481 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006445 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.010278 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007718 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006936 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.005761 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008548 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004581 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006649 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007580 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012388 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.009032 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008091 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006730 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.012973 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.012742 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.020647 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021891 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005480 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006445 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.012388 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009032 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008091 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.008312 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004643 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.010278 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007718 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006936 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.005761 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008548 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.004581 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006649 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007579 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.008313 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.004447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6319 % Double Excitation Contribution (+/-): 0.4340 % / 0.9341 % ||T1||/||T2|| : 8.4909 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 | 70 | | -0.693818 | | 7 6 | 1 1 | 55 | | 0.693819 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005220 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004830 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007092 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004830 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005220 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007092 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004830 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004830 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.005368 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.005368 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007983 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.008356 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.008356 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.007120 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.007120 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007983 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013765 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.015098 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008242 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007095 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005215 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005693 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009971 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004919 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005710 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008104 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010840 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007874 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009340 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020281 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008492 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006145 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007118 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.017283 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009642 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007463 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.016507 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009190 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007841 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006145 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007118 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020281 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008492 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013765 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.015098 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008242 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007095 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.016507 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009190 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007841 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005215 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005693 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.009971 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004919 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.005710 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009642 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.008104 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.010840 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007874 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009340 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017283 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007463 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006958 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.013586 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.013392 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.021470 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022723 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005619 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006609 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.011009 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007885 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006865 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.005955 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008812 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004744 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006869 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007802 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.013106 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009407 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008334 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006958 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013586 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.013392 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.021470 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022723 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005619 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006609 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.013106 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009407 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008334 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.010210 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004799 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.011009 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007885 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006865 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.005955 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.008812 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.004744 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.006869 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007802 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.010210 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004799 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005619 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.004679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0094 % Double Excitation Contribution (+/-): 0.6895 % / 1.3011 % ||T1||/||T2|| : 7.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686521 | | 3 2 | 1 1 | 17 | | 0.686663 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.031576 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.031567 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.034000 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.033990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028218 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7021870557 19.1074817602 2 0.7079565630 19.2644780395 3 0.8514543792 23.1692522485 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.541435617419779 @@ 5 2 -198.535666110138010 @@ 5 3 -198.392168293970315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2600 % Double Excitation Contribution : 3.7400 % ||T1||/||T2|| : 5.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.691515 | | 3 7 | 1 1 | 129 | | -0.691515 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.046193 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046193 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060981 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9961 % Double Excitation Contribution : 4.0039 % ||T1||/||T2|| : 4.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.636915 | | 3 7 | 1 1 | 129 | | 0.636915 | | 5 1 | 1 2 | 29 | | 0.314118 | | 5 1 | 2 2 | 30 | | 0.206108 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.049051 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.049051 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056808 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046274 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046274 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.056808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5187 % Double Excitation Contribution : 3.4813 % ||T1||/||T2|| : 5.2654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.242633 | | 3 7 | 1 1 | 129 | | -0.242633 | | 5 1 | 1 2 | 29 | | 0.891595 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.072755 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.038978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037316 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6684952712 18.1906816666 2 0.6830529265 18.5868156195 3 0.6904687292 18.7886098747 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.575127401951505 @@ 5 2 -198.560569746602397 @@ 5 3 -198.553153943946910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8853 % Double Excitation Contribution (+/-): 0.4228 % / 0.6920 % ||T1||/||T2|| : 9.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.661959 | | 3 7 | 1 1 | 129 | | 0.661959 | | 5 1 | 1 2 | 29 | | -0.214374 | | 5 1 | 2 2 | 30 | | -0.204127 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.023064 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.023064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3059 % Double Excitation Contribution (+/-): 0.2362 % / 0.4579 % ||T1||/||T2|| : 11.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.210319 | | 3 7 | 1 1 | 129 | | 0.210319 | | 5 1 | 1 2 | 29 | | 0.796289 | | 5 1 | 2 2 | 30 | | 0.507971 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.005629 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.005909 | | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.004891 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.004754 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004128 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005016 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.003408 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007346 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.004370 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.008397 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.008397 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004764 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007044 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.006515 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003868 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003868 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014397 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.004180 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003342 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.005268 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004245 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.004891 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.004754 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.003408 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011413 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.013459 | | 6 1 2 1 | 3 2 1 2 | 59 29 | (+) 4063 | -0.003482 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.004416 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007576 | | 6 1 2 1 | 4 3 1 2 | 60 30 | (+) 4207 | -0.004179 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007199 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007454 | | 7 1 3 1 | 14 2 1 1 | 85 2 | (-) 228 | -0.003486 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.007667 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003558 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (+) 4090 | -0.003839 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004235 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.009641 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006613 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003597 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004023 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | -0.004004 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.007667 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003558 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (+) 4105 | -0.003839 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004235 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.009641 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006613 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003597 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004023 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | -0.004004 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.004526 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007295 | | 3 1 7 1 | 15 2 1 2 | 143 29 | (-) 4147 | -0.003601 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | 0.004580 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | 0.004580 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007711 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004331 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003472 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.003759 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.004872 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004400 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003520 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.004835 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004696 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.004296 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010784 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005931 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.005695 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004400 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003520 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.006582 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004696 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.004296 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010784 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005931 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.004835 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.004872 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.005695 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.012333 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.004917 | | 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | -0.004343 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.006816 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007182 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003351 | | 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003480 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.003972 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.012333 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.004917 | | 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | -0.004343 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.006816 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007182 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003351 | | 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003480 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.003972 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.006582 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.003759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.003333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7109 % Double Excitation Contribution (+/-): 0.4288 % / 0.8604 % ||T1||/||T2|| : 8.7505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.698622 | | 3 7 | 1 1 | 129 | | 0.698622 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.023025 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.023025 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.024797 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.024797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6030832259 16.4107293699 2 0.7242251066 19.7071676306 3 0.7828659649 21.3028665548 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.640539447253559 @@ 6 2 -198.519397566515266 @@ 6 3 -198.460756708264626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1126 % Double Excitation Contribution : 3.8874 % ||T1||/||T2|| : 4.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.966142 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.063683 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.046429 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.054804 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.044742 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046651 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.040642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8963 % Double Excitation Contribution : 4.1037 % ||T1||/||T2|| : 4.8341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.860762 | | 5 2 | 2 1 | 32 | | 0.436854 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.047337 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.076436 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.047553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1117 % Double Excitation Contribution : 3.8883 % ||T1||/||T2|| : 4.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.954123 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062739 | | 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.039446 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.056427 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.047952 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046551 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.040985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.039437 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5902888346 16.0625762721 2 0.6772255232 18.4282439084 3 0.7786506078 21.1881608530 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.653333838569125 @@ 6 2 -198.566397149935170 @@ 6 3 -198.464972065372081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6727 % Double Excitation Contribution (+/-): 0.4511 % / 0.8763 % ||T1||/||T2|| : 8.6220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.978530 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031762 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029741 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.024446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8263 % Double Excitation Contribution (+/-): 0.3232 % / 0.8505 % ||T1||/||T2|| : 9.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.846724 | | 5 2 | 2 1 | 32 | | 0.504627 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.021862 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.023247 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.035999 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.021888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.4698 % / 0.9339 % ||T1||/||T2|| : 8.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975836 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031524 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.029783 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.027239 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.024387 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.023799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023696 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6030832259 16.4107293699 2 0.7242251066 19.7071676306 3 0.7828659649 21.3028665548 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.640539447253559 @@ 7 2 -198.519397566515266 @@ 7 3 -198.460756708264626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1126 % Double Excitation Contribution : 3.8874 % ||T1||/||T2|| : 4.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.966142 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.063683 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.046429 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.054804 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.040642 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046651 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.044742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8963 % Double Excitation Contribution : 4.1037 % ||T1||/||T2|| : 4.8341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.860762 | | 5 3 | 2 1 | 40 | | 0.436854 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.047337 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.076436 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.047553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1117 % Double Excitation Contribution : 3.8883 % ||T1||/||T2|| : 4.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.954123 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062739 | | 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.039446 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.047952 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.056427 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.040985 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.039437 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5902888346 16.0625762721 2 0.6772255232 18.4282439084 3 0.7786506078 21.1881608530 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.653333838569125 @@ 7 2 -198.566397149935142 @@ 7 3 -198.464972065372081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6727 % Double Excitation Contribution (+/-): 0.4511 % / 0.8763 % ||T1||/||T2|| : 8.6220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.978530 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031762 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029741 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.024446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8263 % Double Excitation Contribution (+/-): 0.3232 % / 0.8505 % ||T1||/||T2|| : 9.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.846724 | | 5 3 | 2 1 | 40 | | 0.504627 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.021862 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.023247 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.035999 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.021888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.4698 % / 0.9339 % ||T1||/||T2|| : 8.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975836 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031524 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.029783 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.024387 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.027239 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.023799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023696 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7021863053 19.1074613400 2 0.7048962944 19.1812038956 3 1.1594348060 31.5498259731 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.541436367847638 @@ 8 2 -198.538726378710663 @@ 8 3 -198.084187867106408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2601 % Double Excitation Contribution : 3.7399 % ||T1||/||T2|| : 5.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691521 | | 3 6 | 1 1 | 55 | | 0.691509 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046194 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3831 % Double Excitation Contribution : 3.6169 % ||T1||/||T2|| : 5.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691767 | | 3 6 | 1 1 | 55 | | -0.691763 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046218 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6627 % Double Excitation Contribution : 5.3373 % ||T1||/||T2|| : 4.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.686129 | | 7 2 | 1 1 | 17 | | 0.686028 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.066291 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.066300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046205 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6904696039 18.7886336764 2 0.7055150178 19.1980402141 3 1.1524194089 31.3589273072 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.553153069252147 @@ 8 2 -198.538107655373153 @@ 8 3 -198.091203264205717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7109 % Double Excitation Contribution (+/-): 0.4288 % / 0.8603 % ||T1||/||T2|| : 8.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698593 | | 3 6 | 1 1 | 55 | | 0.698650 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023028 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6211 % Double Excitation Contribution (+/-): 0.4544 % / 0.9245 % ||T1||/||T2|| : 8.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699799 | | 3 6 | 1 1 | 55 | | -0.699752 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009019 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009019 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.007058 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007058 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023386 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023387 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006714 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006126 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005774 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.014003 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.006125 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005773 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.014003 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.005445 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.006165 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.005445 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.006165 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006714 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009541 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007839 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004817 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004817 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006450 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007839 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.009542 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007950 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007950 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009644 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008382 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008452 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.013640 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.010773 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008556 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006909 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006935 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016157 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008409 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004854 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.010772 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.013641 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006909 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006935 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008556 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008382 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008452 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008279 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009645 | | 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.006124 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.014144 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.004896 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.022148 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005711 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005255 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004882 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007269 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004882 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004955 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.004925 | | 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.006124 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.014144 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004896 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.022149 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005711 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005254 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007268 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004882 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004882 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004955 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.006450 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014360 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007262 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005382 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008104 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005580 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009179 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007302 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.010313 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007327 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007600 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.018034 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007712 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005188 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006138 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016156 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.016620 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008409 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006653 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017228 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008279 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007828 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004854 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005188 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006138 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.018035 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007712 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.014361 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007262 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.017229 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007828 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005382 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008104 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005581 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009179 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007303 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.010314 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007328 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007601 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.016621 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.004697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0094 % Double Excitation Contribution (+/-): 0.6796 % / 1.3110 % ||T1||/||T2|| : 7.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.696970 | | 7 2 | 1 1 | 17 | | 0.696951 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.031030 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.033567 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.031031 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.033569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028218 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.2436226731290674 Iter. 1: Coupled cluster CCSD energy : -199.2360577903739909 Iter. 2: Coupled cluster CCSD energy : -199.2420099621894849 Iter. 3: Coupled cluster CCSD energy : -199.2426800943159719 Iter. 4: Coupled cluster CCSD energy : -199.2426896899454505 Iter. 5: Coupled cluster CCSD energy : -199.2427095476499517 Iter. 6: Coupled cluster CCSD energy : -199.2427038030484709 Iter. 7: Coupled cluster CCSD energy : -199.2427031839056042 Iter. 8: Coupled cluster CCSD energy : -199.2427029857035734 Iter. 9: Coupled cluster CCSD energy : -199.2427028979170416 Iter. 10: Coupled cluster CCSD energy : -199.2427028897675712 CCSD energy converged to within 0.10D-07 is -199.242702889768 Final 2-norm of the CC vector function: 4.88402984D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6983060585 Total RSTAR energy: -199.2436226731 Total CCSD energy: -199.2427028898 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8587579446 23.3679923744 2 0.9144803302 24.8842756183 3 0.9701232877 26.3983975133 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.383944945146851 @@ 1 2 -198.328222559537721 @@ 1 3 -198.272579602042015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3349 % Double Excitation Contribution : 3.6651 % ||T1||/||T2|| : 5.1268 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 | 113 | | 0.682369 | | 7 7 | 1 1 | 128 | | -0.682369 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040447 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040447 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.040891 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040891 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.042725 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.042725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0550 % Double Excitation Contribution : 4.9450 % ||T1||/||T2|| : 4.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.265683 | | 6 6 | 1 1 | 113 | | 0.643966 | | 7 7 | 1 1 | 128 | | 0.643966 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.057563 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.056094 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.056094 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.046315 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.046315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4488 % Double Excitation Contribution : 3.5512 % ||T1||/||T2|| : 5.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.911842 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.041901 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.041901 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037689 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8148333030 22.1727420748 2 0.8438825034 22.9632110276 3 0.9359514467 25.4685344177 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.427869586775785 @@ 1 2 -198.398820386386035 @@ 1 3 -198.306751443078099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0917 % Double Excitation Contribution (+/-): 0.3919 % / 0.5165 % ||T1||/||T2|| : 10.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.211975 | | 3 3 | 1 1 | 70 | | -0.211975 | | 6 6 | 1 1 | 113 | | 0.647817 | | 7 7 | 1 1 | 128 | | 0.647817 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.025134 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.019716 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.019716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9188 % Double Excitation Contribution (+/-): 0.2888 % / 0.7925 % ||T1||/||T2|| : 9.5649 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 | 113 | | -0.680903 | | 7 7 | 1 1 | 128 | | 0.680903 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.031505 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | 0.021013 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8700 % Double Excitation Contribution (+/-): 0.3156 % / 0.8143 % ||T1||/||T2|| : 9.3541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952496 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.022231 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.022231 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021260 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4231953631 11.5157316209 2 0.7151698946 19.4607627776 3 0.9250516519 25.1719359143 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.819507526678592 @@ 2 2 -198.527532995160442 @@ 2 3 -198.317651237851777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7792 % Double Excitation Contribution : 3.2208 % ||T1||/||T2|| : 5.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.859043 | | 5 6 | 2 1 | 82 | | 0.468651 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.040769 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.059305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9722 % Double Excitation Contribution : 4.0278 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.453781 | | 5 6 | 2 1 | 82 | | 0.854543 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.046683 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.043208 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.059453 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.060449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4638 % Double Excitation Contribution : 5.5362 % ||T1||/||T2|| : 4.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.953785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.050033 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.047998 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.075591 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.103901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047058 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647855548 9.9263198848 2 0.6966122731 18.9557842084 3 0.9021412735 24.5485128041 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.877917335007339 @@ 2 2 -198.546090616679834 @@ 2 3 -198.340561616295219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0217 % Double Excitation Contribution (+/-): 0.2248 % / 0.7535 % ||T1||/||T2|| : 10.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.838815 | | 5 6 | 2 1 | 82 | | 0.523430 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.028170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6997 % Double Excitation Contribution (+/-): 0.3484 % / 0.9519 % ||T1||/||T2|| : 8.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.506182 | | 5 6 | 2 1 | 82 | | 0.830314 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024416 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.027363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1714 % Double Excitation Contribution (+/-): 0.5168 % / 1.3118 % ||T1||/||T2|| : 7.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.945409 | | 1 2 | 2 1 | 32 | | -0.202055 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.027116 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.038743 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.037915 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4231953631 11.5157316209 2 0.7151698946 19.4607627776 3 0.9250516519 25.1719359143 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.819507526678564 @@ 3 2 -198.527532995160442 @@ 3 3 -198.317651237851805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7792 % Double Excitation Contribution : 3.2208 % ||T1||/||T2|| : 5.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.859043 | | 5 7 | 2 1 | 90 | | 0.468651 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.040769 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.059305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9722 % Double Excitation Contribution : 4.0278 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.453781 | | 5 7 | 2 1 | 90 | | 0.854543 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.043208 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.046683 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.059453 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.060449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4638 % Double Excitation Contribution : 5.5362 % ||T1||/||T2|| : 4.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.953785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.050033 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.047998 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.075591 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.103901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047058 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647855548 9.9263198848 2 0.6966122731 18.9557842084 3 0.9021412735 24.5485128041 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.877917335007311 @@ 3 2 -198.546090616679805 @@ 3 3 -198.340561616295219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0217 % Double Excitation Contribution (+/-): 0.2248 % / 0.7535 % ||T1||/||T2|| : 10.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.838815 | | 5 7 | 2 1 | 90 | | 0.523430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.028170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6997 % Double Excitation Contribution (+/-): 0.3484 % / 0.9519 % ||T1||/||T2|| : 8.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.506182 | | 5 7 | 2 1 | 90 | | 0.830314 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024416 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.027363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1714 % Double Excitation Contribution (+/-): 0.5168 % / 1.3118 % ||T1||/||T2|| : 7.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.945409 | | 1 3 | 2 1 | 40 | | -0.202055 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.038743 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.027116 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.037915 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8587582184 23.3679998239 2 0.8600811702 23.4039991744 3 1.0165124465 27.6607107351 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.383944671382920 @@ 4 2 -198.382621719555800 @@ 4 3 -198.226190443298975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8515 % Double Excitation Contribution : 4.1485 % ||T1||/||T2|| : 4.8068 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 | 70 | | 0.680654 | | 7 6 | 1 1 | 55 | | 0.680656 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042671 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042671 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042618 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.042618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5587 % Double Excitation Contribution : 3.4413 % ||T1||/||T2|| : 5.2970 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 | 70 | | 0.681588 | | 7 6 | 1 1 | 55 | | -0.681583 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042517 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.042517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9229 % Double Excitation Contribution : 10.0771 % ||T1||/||T2|| : 2.9872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.662686 | | 3 2 | 1 1 | 17 | | 0.662347 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.146123 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.098437 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.098437 | | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.071834 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.071877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189655 Printed all double excitations greater than 0.063489 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8438788451 22.9631114817 2 0.8590354943 23.3755448848 3 1.0115405474 27.5254184786 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.398824044631681 @@ 4 2 -198.383667395488970 @@ 4 3 -198.231162342390746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9187 % Double Excitation Contribution (+/-): 0.2887 % / 0.7925 % ||T1||/||T2|| : 9.5647 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 | 70 | | 0.680902 | | 7 6 | 1 1 | 55 | | 0.680901 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021015 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 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 : 23.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6348 % Double Excitation Contribution (+/-): 0.3085 % / 1.0566 % ||T1||/||T2|| : 8.5001 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 | 70 | | -0.689173 | | 7 6 | 1 1 | 55 | | 0.689173 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005481 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004735 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.004747 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004735 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005481 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004747 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004735 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004735 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005236 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | 0.005236 | | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.022459 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.022420 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.022421 | | 8 5 6 6 | 2 10 1 1 | 82 90 | (-) 10406 | -0.012743 | | 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | -0.005805 | | 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | -0.005805 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006189 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.005185 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.005185 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006189 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010721 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013927 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006701 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006782 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005599 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005119 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011030 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006290 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007219 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011084 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006338 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008149 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020341 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008909 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005021 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006640 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015751 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007816 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007308 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004862 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.016180 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007985 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008174 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005021 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006640 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020341 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008909 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010721 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013928 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.006701 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.006782 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004862 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.016180 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.007985 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.008174 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005599 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005119 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.011030 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006290 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007816 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007219 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011084 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.006339 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.008149 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015751 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007308 | | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.005038 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.012216 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.013126 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.018117 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.021590 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.004836 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006611 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.007770 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006087 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.005687 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007384 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006192 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006143 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010904 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.007971 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008058 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.012216 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.013126 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018117 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021590 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004836 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006611 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010904 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007971 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008058 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.007848 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.007770 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006087 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005687 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.007384 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.006192 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.006143 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.007848 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005793 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.004674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0927 % Double Excitation Contribution (+/-): 0.5645 % / 1.3429 % ||T1||/||T2|| : 7.1714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.680230 | | 3 2 | 1 1 | 17 | | 0.680379 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.029687 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.029681 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.028493 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.038720 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.028488 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.038713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027621 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7090958360 19.2954792349 2 0.7184054335 19.5488062690 3 0.8552669984 23.2729988959 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.533607053773011 @@ 5 2 -198.524297456287456 @@ 5 3 -198.387435891355778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3733 % Double Excitation Contribution : 3.6267 % ||T1||/||T2|| : 5.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.691231 | | 3 7 | 1 1 | 129 | | -0.691231 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.044631 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.044631 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056374 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.041031 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056374 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.041031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2039 % Double Excitation Contribution : 3.7961 % ||T1||/||T2|| : 5.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.628364 | | 3 7 | 1 1 | 129 | | 0.628364 | | 5 1 | 1 2 | 29 | | 0.339789 | | 5 1 | 2 2 | 30 | | 0.219976 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.045177 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.045177 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.050360 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.050360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1860 % Double Excitation Contribution : 3.8140 % ||T1||/||T2|| : 5.0219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.269574 | | 3 7 | 1 1 | 129 | | -0.269574 | | 5 1 | 1 2 | 29 | | 0.872582 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077516 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.045123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039059 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6689036159 18.2017932926 2 0.6794360251 18.4883947241 3 0.6965659060 18.9545224958 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.573799273833231 @@ 5 2 -198.563266864702911 @@ 5 3 -198.546136983764200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2444 % / 0.6527 % ||T1||/||T2|| : 10.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.503396 | | 3 7 | 1 1 | 129 | | 0.503396 | | 5 1 | 1 2 | 29 | | -0.534996 | | 5 1 | 2 2 | 30 | | -0.416744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.020667 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.020667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1020 % Double Excitation Contribution (+/-): 0.2973 % / 0.6007 % ||T1||/||T2|| : 10.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.496648 | | 3 7 | 1 1 | 129 | | 0.496648 | | 5 1 | 1 2 | 29 | | 0.593511 | | 5 1 | 2 2 | 30 | | 0.356555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.004155 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.005137 | | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.007143 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004631 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.006130 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005635 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.012658 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.012658 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005102 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004189 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.010539 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.010539 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012460 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.003907 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004301 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.004663 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004281 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.007143 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.006130 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007994 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009143 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006953 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004853 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006180 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.006732 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.009264 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006468 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.006732 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.009264 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006468 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008216 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.004224 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005271 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004010 | | 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.006464 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.009236 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.009787 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.004935 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.005701 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.006610 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005912 | | 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.004661 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.004608 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.005994 | | 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.006540 | | 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.005605 | | 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.004208 | | 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.005006 | | 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.005043 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.004634 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.008845 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005311 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.012374 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.005701 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.006610 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.005912 | | 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.006464 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.012363 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.004408 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.005006 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.005043 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.004478 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.004208 | | 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.004661 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.004608 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.005994 | | 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.006540 | | 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.005605 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.004634 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.008845 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005311 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.009787 | | 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.004935 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.012374 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | 0.004824 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.005114 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.006270 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.005212 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.018125 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.006558 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005948 | | 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.004420 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.006646 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.005518 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004058 | | 1 5 6 6 | 1 2 1 1 | 82 82 | (-) 29784 | -0.004125 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | 0.004824 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.005114 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.006270 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.005212 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.018125 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.006558 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005948 | | 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.004420 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.006646 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.005518 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004058 | | 1 5 7 7 | 1 2 1 1 | 90 90 | (-) 44176 | -0.004125 | | 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.004224 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.012363 | | 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.004408 | | 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.004478 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.009236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.003791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8438 % Double Excitation Contribution (+/-): 0.3201 % / 0.8361 % ||T1||/||T2|| : 9.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.698181 | | 3 7 | 1 1 | 129 | | 0.698181 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022615 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.022615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021505 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6105150305 16.6129590604 2 0.7175457028 19.5254118067 3 0.7910231430 21.5248346644 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.632187859284187 @@ 6 2 -198.525157186982256 @@ 6 3 -198.451679746719662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1793 % Double Excitation Contribution : 3.8207 % ||T1||/||T2|| : 5.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.964772 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.061590 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.041945 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.056702 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.042096 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8033 % Double Excitation Contribution : 6.1967 % ||T1||/||T2|| : 3.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.837633 | | 5 2 | 2 1 | 32 | | 0.456424 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.075074 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.062516 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.094744 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.062535 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193704 Printed all double excitations greater than 0.049786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2626 % Double Excitation Contribution : 3.7374 % ||T1||/||T2|| : 5.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.952913 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059693 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.056315 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.044224 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038665 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5965350375 16.2325440996 2 0.6734846435 18.3264493944 3 0.7852944758 21.3689496996 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.646167852285174 @@ 6 2 -198.569218246243423 @@ 6 3 -198.457408413943682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.3424 % / 0.8592 % ||T1||/||T2|| : 9.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976440 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031150 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.025656 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.024695 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5740 % Double Excitation Contribution (+/-): 0.2510 % / 1.1749 % ||T1||/||T2|| : 8.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.831941 | | 5 2 | 2 1 | 32 | | 0.522828 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029625 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.043815 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7258 % Double Excitation Contribution (+/-): 0.3530 % / 0.9212 % ||T1||/||T2|| : 8.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.973471 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.030013 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.025628 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.026793 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.022729 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.023942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022576 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6105150305 16.6129590604 2 0.7175457028 19.5254118067 3 0.7910231430 21.5248346644 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.632187859284159 @@ 7 2 -198.525157186982256 @@ 7 3 -198.451679746719634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1793 % Double Excitation Contribution : 3.8207 % ||T1||/||T2|| : 5.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.964772 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.061590 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.041945 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.056702 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044624 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.042096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8033 % Double Excitation Contribution : 6.1967 % ||T1||/||T2|| : 3.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.837633 | | 5 3 | 2 1 | 40 | | 0.456424 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.075074 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.062516 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.094744 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.062535 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193704 Printed all double excitations greater than 0.049786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2626 % Double Excitation Contribution : 3.7374 % ||T1||/||T2|| : 5.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.952913 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059693 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.044224 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.056315 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038665 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5965350375 16.2325440996 2 0.6734846435 18.3264493944 3 0.7852944758 21.3689496996 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.646167852285174 @@ 7 2 -198.569218246243423 @@ 7 3 -198.457408413943654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.3424 % / 0.8592 % ||T1||/||T2|| : 9.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976440 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031150 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.025656 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.024695 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5740 % Double Excitation Contribution (+/-): 0.2510 % / 1.1749 % ||T1||/||T2|| : 8.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.831941 | | 5 3 | 2 1 | 40 | | 0.522828 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029625 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.043815 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7258 % Double Excitation Contribution (+/-): 0.3530 % / 0.9212 % ||T1||/||T2|| : 8.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.973471 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.030013 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.025628 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.022729 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.026793 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.023942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022576 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7090956380 19.2954738459 2 0.7119308441 19.3726237289 3 1.1696822444 31.8286729565 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.533607251814686 @@ 8 2 -198.530772045696608 @@ 8 3 -198.073020645347839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3732 % Double Excitation Contribution : 3.6268 % ||T1||/||T2|| : 5.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691231 | | 3 6 | 1 1 | 55 | | 0.691231 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044632 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5050 % Double Excitation Contribution : 3.4950 % ||T1||/||T2|| : 5.2547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691510 | | 3 6 | 1 1 | 55 | | -0.691510 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044624 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3957 % Double Excitation Contribution : 5.6043 % ||T1||/||T2|| : 4.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.684429 | | 7 2 | 1 1 | 17 | | 0.684355 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.073710 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.073718 | | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.052462 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.052467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047347 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6965621187 18.9544194385 2 0.7123582207 19.3842532389 3 1.1602309586 31.5714903879 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.546140771052677 @@ 8 2 -198.530344669056888 @@ 8 3 -198.082471931125752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8437 % Double Excitation Contribution (+/-): 0.3201 % / 0.8362 % ||T1||/||T2|| : 9.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698183 | | 3 6 | 1 1 | 55 | | 0.698182 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022620 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7713 % Double Excitation Contribution (+/-): 0.3402 % / 0.8885 % ||T1||/||T2|| : 8.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699536 | | 3 6 | 1 1 | 55 | | -0.699536 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.022670 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0463 % Double Excitation Contribution (+/-): 0.5295 % / 2.4241 % ||T1||/||T2|| : 5.7320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.692793 | | 7 2 | 1 1 | 17 | | 0.692788 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.037089 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.037089 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.049506 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.036666 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.036221 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.049506 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.036221 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.036666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034373 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.2427028897675712 Iter. 1: Coupled cluster CC3 energy : -199.2581551683779253 Iter. 2: Coupled cluster CC3 energy : -199.2576781080869068 Iter. 3: Coupled cluster CC3 energy : -199.2579803621987651 Iter. 4: Coupled cluster CC3 energy : -199.2580149092498800 Iter. 5: Coupled cluster CC3 energy : -199.2580023552647219 Iter. 6: Coupled cluster CC3 energy : -199.2580040373009638 Iter. 7: Coupled cluster CC3 energy : -199.2580038049882774 Iter. 8: Coupled cluster CC3 energy : -199.2580037053895410 Iter. 9: Coupled cluster CC3 energy : -199.2580036966873251 CC3 energy converged to within 0.10D-07 is -199.258003696687 Final 2-norm of the CC vector function: 7.06040881D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6983060585 Total RSTAR energy: -199.2427028898 Total CC3 energy: -199.2580036967 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.970123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8484842376 23.0884305866 2 0.8746321597 23.7999517394 3 0.8773738581 23.8745571483 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.409519459043111 @@ 1 2 -198.383371537007889 @@ 1 3 -198.380629838594615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9018 % Double Excitation Contribution : 42.0982 % ||T1||/||T2|| : 1.1728 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 | 113 | | 0.531138 | | 7 7 | 1 1 | 128 | | -0.531138 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.260351 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.331669 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.260351 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.331669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.152186 Printed all double excitations greater than 0.129766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9559 % Double Excitation Contribution : 45.0441 % ||T1||/||T2|| : 1.1046 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 | 113 | | 0.511128 | | 7 7 | 1 1 | 128 | | -0.511128 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.288980 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.329109 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.288980 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.329109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.148264 Printed all double excitations greater than 0.134230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2057 % Double Excitation Contribution : 79.7943 % ||T1||/||T2|| : 0.5032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.153785 | | 6 6 | 1 1 | 113 | | -0.280347 | | 7 7 | 1 1 | 128 | | -0.280347 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.370052 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.456150 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.370052 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.456150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.089902 Printed all double excitations greater than 0.178655 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849805 23.124372 2 0.876343 23.846497 3 0.879733 23.938763 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849779 23.123654 2 0.876304 23.845438 3 0.879686 23.937466 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.378317994801108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2847 % Double Excitation Contribution : 36.7153 % ||T1||/||T2|| : 1.3129 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 | 113 | | 0.555068 | | 7 7 | 1 1 | 128 | | -0.555068 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.239569 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.308357 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.239569 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.308357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.159103 Printed all double excitations greater than 0.121186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3247 % Double Excitation Contribution : 50.6753 % ||T1||/||T2|| : 0.9866 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 | 113 | | 0.483620 | | 7 7 | 1 1 | 128 | | -0.483620 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.306307 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.352424 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.306307 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.352424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.140463 Printed all double excitations greater than 0.142373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2534 % Double Excitation Contribution : 77.7466 % ||T1||/||T2|| : 0.5350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.094621 | | 5 5 | 1 1 | 85 | | -0.154421 | | 6 6 | 1 1 | 113 | | -0.296176 | | 7 7 | 1 1 | 128 | | -0.296176 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.363818 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.450456 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.363818 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.450456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.094347 Printed all double excitations greater than 0.176348 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= 0.876304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849817 23.124696 2 0.876360 23.846977 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.381643377250612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4667 % Double Excitation Contribution : 36.5333 % ||T1||/||T2|| : 1.3180 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 | 113 | | 0.555855 | | 7 7 | 1 1 | 128 | | -0.555855 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.238857 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.307526 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.238857 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.307526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.159332 Printed all double excitations greater than 0.120886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1330 % Double Excitation Contribution : 50.8670 % ||T1||/||T2|| : 0.9828 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 | 113 | | 0.482660 | | 7 7 | 1 1 | 128 | | -0.482660 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.306904 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.353177 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.306904 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.353177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.140190 Printed all double excitations greater than 0.142642 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.849817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850151 23.133790 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850149 23.133719 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.407855141569826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9076 % Double Excitation Contribution : 35.0924 % ||T1||/||T2|| : 1.3600 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 | 113 | | 0.562086 | | 7 7 | 1 1 | 128 | | -0.562086 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.233037 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.300926 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.233037 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.300926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.161131 Printed all double excitations greater than 0.118478 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.935951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8176926874 22.2505498836 2 0.8458754561 23.0174420306 3 0.9354646865 25.4552889994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.440311009247665 @@ 1 2 -198.412128240553130 @@ 1 3 -198.322539010181742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.5216 % / 0.6266 % ||T1||/||T2|| : 9.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.211330 | | 3 3 | 1 1 | 70 | | -0.211330 | | 6 6 | 1 1 | 113 | | 0.646913 | | 7 7 | 1 1 | 128 | | 0.646913 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031630 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021979 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6139 % Double Excitation Contribution (+/-): 0.3708 % / 1.0152 % ||T1||/||T2|| : 8.4349 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 | 113 | | -0.679818 | | 7 7 | 1 1 | 128 | | 0.679818 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5347 % Double Excitation Contribution (+/-): 0.4165 % / 1.0488 % ||T1||/||T2|| : 8.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951594 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024511 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027699 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027699 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024210 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= 0.935465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817691 22.250509 2 0.845874 23.017397 3 0.935463 25.455252 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.322540363260231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.5216 % / 0.6266 % ||T1||/||T2|| : 9.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.211330 | | 3 3 | 1 1 | 70 | | -0.211330 | | 6 6 | 1 1 | 113 | | 0.646913 | | 7 7 | 1 1 | 128 | | 0.646913 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031630 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021979 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6139 % Double Excitation Contribution (+/-): 0.3708 % / 1.0152 % ||T1||/||T2|| : 8.4349 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 | 113 | | -0.679818 | | 7 7 | 1 1 | 128 | | 0.679818 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5347 % Double Excitation Contribution (+/-): 0.4165 % / 1.0488 % ||T1||/||T2|| : 8.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951594 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024511 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027699 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027699 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024210 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= 0.845874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817557 22.246845 2 0.845754 23.014149 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= 0.845754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817556 22.246836 2 0.845754 23.014138 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.412249661408396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8579 % Double Excitation Contribution (+/-): 0.5179 % / 0.6242 % ||T1||/||T2|| : 9.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.211274 | | 3 3 | 1 1 | 70 | | -0.211274 | | 6 6 | 1 1 | 113 | | 0.646962 | | 7 7 | 1 1 | 128 | | 0.646962 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031434 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021943 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6219 % Double Excitation Contribution (+/-): 0.3688 % / 1.0093 % ||T1||/||T2|| : 8.4596 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 | 113 | | -0.679867 | | 7 7 | 1 1 | 128 | | 0.679867 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817520 22.245841 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.440484060327975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8597 % Double Excitation Contribution (+/-): 0.5169 % / 0.6234 % ||T1||/||T2|| : 9.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.211253 | | 3 3 | 1 1 | 70 | | -0.211253 | | 6 6 | 1 1 | 113 | | 0.646978 | | 7 7 | 1 1 | 128 | | 0.646978 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031384 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021930 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021357 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.925052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4225232979 11.4974437968 2 0.7144656652 19.4415997214 3 0.9223356841 25.0980306705 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.835480398786785 @@ 2 2 -198.543538031459093 @@ 2 3 -198.335668012592862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.853884 | | 5 6 | 2 1 | 82 | | 0.471286 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.047135 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066949 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5725 % Double Excitation Contribution : 5.4275 % ||T1||/||T2|| : 4.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.455813 | | 5 6 | 2 1 | 82 | | 0.845362 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063277 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049916 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.048709 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050907 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077196 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0734 % Double Excitation Contribution : 7.9266 % ||T1||/||T2|| : 3.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.943430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.060130 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.059204 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.101725 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.128602 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.061211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056308 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= 0.922336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422524 11.497453 2 0.714462 19.441488 3 0.922331 25.097891 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.335673157340125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.853890 | | 5 6 | 2 1 | 82 | | 0.471276 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.047135 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066950 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5726 % Double Excitation Contribution : 5.4274 % ||T1||/||T2|| : 4.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.455795 | | 5 6 | 2 1 | 82 | | 0.845372 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063276 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049915 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.048709 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050906 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077196 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0734 % Double Excitation Contribution : 7.9266 % ||T1||/||T2|| : 3.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.943431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.060130 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.059204 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.101725 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.128602 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.061211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056308 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= 0.714462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422632 11.500409 2 0.714378 19.439207 Converged root to diff. 0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.543625979723487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1726 % Double Excitation Contribution : 3.8274 % ||T1||/||T2|| : 5.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.854387 | | 5 6 | 2 1 | 82 | | 0.470684 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.046907 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066688 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6677 % Double Excitation Contribution : 5.3323 % ||T1||/||T2|| : 4.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.455012 | | 5 6 | 2 1 | 82 | | 0.846368 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061993 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049124 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.047893 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050448 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075884 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194595 Printed all double excitations greater than 0.046183 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422787 11.504624 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422787 11.504624 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 -198.835216543436701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2072 % Double Excitation Contribution : 3.7928 % ||T1||/||T2|| : 5.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.854974 | | 5 6 | 2 1 | 82 | | 0.470001 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.046609 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066351 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038950 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.902141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3644562289 9.9173584737 2 0.6965241775 18.9533870059 3 0.9000678922 24.4920932285 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.893547467737761 @@ 2 2 -198.561479519171286 @@ 2 3 -198.357935804533099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.2668 % / 0.9100 % ||T1||/||T2|| : 9.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.835204 | | 5 6 | 2 1 | 82 | | 0.527231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031781 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2192 % Double Excitation Contribution (+/-): 0.4843 % / 1.2965 % ||T1||/||T2|| : 7.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.510916 | | 5 6 | 2 1 | 82 | | 0.824569 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027086 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033091 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027910 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029123 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3148 % Double Excitation Contribution (+/-): 0.7600 % / 1.9252 % ||T1||/||T2|| : 6.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.944621 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.035860 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.047309 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.050984 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.065020 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.036504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032773 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= 0.900068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364455 9.917323 2 0.696516 18.953170 3 0.900058 24.491827 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.357945591015437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.2668 % / 0.9100 % ||T1||/||T2|| : 9.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.835210 | | 5 6 | 2 1 | 82 | | 0.527222 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031781 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2191 % Double Excitation Contribution (+/-): 0.4843 % / 1.2966 % ||T1||/||T2|| : 7.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.510903 | | 5 6 | 2 1 | 82 | | 0.824579 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027086 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033091 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027909 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029122 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3148 % Double Excitation Contribution (+/-): 0.7600 % / 1.9252 % ||T1||/||T2|| : 6.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.944623 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.035860 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.047309 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.050984 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.065020 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.036504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032773 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= 0.696516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364573 9.920523 2 0.696385 18.949587 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= 0.696385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364572 9.920521 2 0.696384 18.949575 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.561619611941438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.2649 % / 0.9030 % ||T1||/||T2|| : 9.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.835617 | | 5 6 | 2 1 | 82 | | 0.526671 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031650 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2510 % Double Excitation Contribution (+/-): 0.4750 % / 1.2739 % ||T1||/||T2|| : 7.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.510116 | | 5 6 | 2 1 | 82 | | 0.825299 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026488 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.032454 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027515 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.028567 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026450 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364765 9.925761 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364765 9.925763 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 -198.893238601535984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.2623 % / 0.8930 % ||T1||/||T2|| : 9.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.836175 | | 5 6 | 2 1 | 82 | | 0.525922 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031467 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.925052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4225232979 11.4974437968 2 0.7144656652 19.4415997214 3 0.9223356841 25.0980306705 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.835480398786814 @@ 3 2 -198.543538031459121 @@ 3 3 -198.335668012592862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.853884 | | 5 7 | 2 1 | 90 | | 0.471286 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.047135 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066949 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5725 % Double Excitation Contribution : 5.4275 % ||T1||/||T2|| : 4.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.455813 | | 5 7 | 2 1 | 90 | | 0.845362 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.048709 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049916 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050907 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063277 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077196 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0734 % Double Excitation Contribution : 7.9266 % ||T1||/||T2|| : 3.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.943430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.060130 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.059204 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.101725 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.128602 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.061211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056308 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= 0.922336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422524 11.497453 2 0.714462 19.441488 3 0.922331 25.097891 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.335673157340096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.853890 | | 5 7 | 2 1 | 90 | | 0.471276 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.047135 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066950 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5726 % Double Excitation Contribution : 5.4274 % ||T1||/||T2|| : 4.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.455795 | | 5 7 | 2 1 | 90 | | 0.845372 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.048709 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049915 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050906 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063276 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077196 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0734 % Double Excitation Contribution : 7.9266 % ||T1||/||T2|| : 3.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.943431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.060130 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.059204 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.101725 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.128602 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.061211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056308 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= 0.714462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422632 11.500409 2 0.714378 19.439207 Converged root to diff. 0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.543625979723487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1726 % Double Excitation Contribution : 3.8274 % ||T1||/||T2|| : 5.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.854387 | | 5 7 | 2 1 | 90 | | 0.470684 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.046907 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066688 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6677 % Double Excitation Contribution : 5.3323 % ||T1||/||T2|| : 4.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.455012 | | 5 7 | 2 1 | 90 | | 0.846368 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.047893 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049124 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050448 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061993 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075884 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194595 Printed all double excitations greater than 0.046183 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422787 11.504624 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422787 11.504624 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 -198.835216543436701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2072 % Double Excitation Contribution : 3.7928 % ||T1||/||T2|| : 5.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.854974 | | 5 7 | 2 1 | 90 | | 0.470001 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.046609 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066351 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038950 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.902141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3644562289 9.9173584737 2 0.6965241775 18.9533870059 3 0.9000678922 24.4920932285 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.893547467737790 @@ 3 2 -198.561479519171314 @@ 3 3 -198.357935804533099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.2668 % / 0.9100 % ||T1||/||T2|| : 9.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.835204 | | 5 7 | 2 1 | 90 | | 0.527231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031781 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2192 % Double Excitation Contribution (+/-): 0.4843 % / 1.2965 % ||T1||/||T2|| : 7.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.510916 | | 5 7 | 2 1 | 90 | | 0.824569 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027910 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033091 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029123 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027086 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3148 % Double Excitation Contribution (+/-): 0.7600 % / 1.9252 % ||T1||/||T2|| : 6.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.944621 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.047309 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.035860 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.050984 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.065020 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.036504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032773 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= 0.900068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364455 9.917323 2 0.696516 18.953170 3 0.900058 24.491827 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.357945591015408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.2668 % / 0.9100 % ||T1||/||T2|| : 9.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.835210 | | 5 7 | 2 1 | 90 | | 0.527222 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031781 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2191 % Double Excitation Contribution (+/-): 0.4843 % / 1.2966 % ||T1||/||T2|| : 7.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.510903 | | 5 7 | 2 1 | 90 | | 0.824579 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027909 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033091 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029122 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027086 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3148 % Double Excitation Contribution (+/-): 0.7600 % / 1.9252 % ||T1||/||T2|| : 6.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.944623 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.047309 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.035860 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.050984 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.065020 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.036504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032773 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= 0.696516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364573 9.920523 2 0.696385 18.949587 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= 0.696385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364572 9.920521 2 0.696384 18.949575 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.561619611941438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.2649 % / 0.9030 % ||T1||/||T2|| : 9.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.835617 | | 5 7 | 2 1 | 90 | | 0.526671 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031650 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2510 % Double Excitation Contribution (+/-): 0.4750 % / 1.2739 % ||T1||/||T2|| : 7.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.510116 | | 5 7 | 2 1 | 90 | | 0.825299 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027515 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.032454 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.028567 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026488 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026450 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364765 9.925761 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364765 9.925763 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 -198.893238601536012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.2623 % / 0.8930 % ||T1||/||T2|| : 9.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.836175 | | 5 7 | 2 1 | 90 | | 0.525922 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031467 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.016512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8477229131 23.0677138924 2 0.8617985299 23.4507309091 3 0.8738216461 23.7778965418 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.410280783571693 @@ 4 2 -198.396205166772774 @@ 4 3 -198.384182050633370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9660 % Double Excitation Contribution : 53.0340 % ||T1||/||T2|| : 0.9411 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 | 70 | | 0.478459 | | 7 6 | 1 1 | 55 | | 0.478459 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.502143 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.318175 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.318175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.137063 Printed all double excitations greater than 0.145649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | 70 | | 0.678159 | | 7 6 | 1 1 | 55 | | -0.678159 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.045081 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.045081 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.045081 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.045081 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047658 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3511 % Double Excitation Contribution : 50.6489 % ||T1||/||T2|| : 0.9871 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 | 70 | | 0.484655 | | 7 6 | 1 1 | 55 | | 0.484655 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.515779 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.291987 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.291986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.140501 Printed all double excitations greater than 0.142336 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.873822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849851 23.125629 2 0.861612 23.445644 3 0.876412 23.848384 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849819 23.124754 2 0.861617 23.445779 3 0.876363 23.847055 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.381640506776364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0320 % Double Excitation Contribution : 43.9680 % ||T1||/||T2|| : 1.1289 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 | 70 | | 0.522289 | | 7 6 | 1 1 | 55 | | 0.522289 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.448876 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.288985 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.288985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.149709 Printed all double excitations greater than 0.132617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6185 % Double Excitation Contribution : 4.3815 % ||T1||/||T2|| : 4.6716 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 | 70 | | 0.678336 | | 7 6 | 1 1 | 55 | | -0.678336 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044672 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044672 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044672 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044672 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047507 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.6434 % Double Excitation Contribution : 59.3566 % ||T1||/||T2|| : 0.8275 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 | 70 | | 0.438975 | | 7 6 | 1 1 | 55 | | 0.438975 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.558211 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.321232 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.321232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.127504 Printed all double excitations greater than 0.154086 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= 0.861617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850005 23.129820 2 0.861600 23.445316 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.396404165949946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9195 % Double Excitation Contribution : 43.0805 % ||T1||/||T2|| : 1.1494 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 | 70 | | 0.526385 | | 7 6 | 1 1 | 55 | | 0.526385 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.443408 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.285929 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.285929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.150890 Printed all double excitations greater than 0.131272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6219 % Double Excitation Contribution : 4.3781 % ||T1||/||T2|| : 4.6734 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 | 70 | | 0.678349 | | 7 6 | 1 1 | 55 | | -0.678349 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044645 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044645 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044645 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044645 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047494 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041848 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850149 23.133730 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850147 23.133685 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.407856404897331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5997 % Double Excitation Contribution : 42.4003 % ||T1||/||T2|| : 1.1655 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 | 70 | | 0.529494 | | 7 6 | 1 1 | 55 | | 0.529494 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.439147 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.283573 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.283573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.151789 Printed all double excitations greater than 0.130231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.011541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8191341075 22.2897729180 2 0.8459825875 23.0203572231 3 0.8657742767 23.5589164832 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.438869589212516 @@ 4 2 -198.412021109199685 @@ 4 3 -198.392229419958539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4839 % Double Excitation Contribution (+/-): 0.6150 % / 72.9011 % ||T1||/||T2|| : 0.6002 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 | 70 | | 0.359948 | | 7 6 | 1 1 | 55 | | -0.359948 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.623558 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.375054 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.375054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.102925 Printed all double excitations greater than 0.171483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6067 % Double Excitation Contribution (+/-): 0.3727 % / 1.0206 % ||T1||/||T2|| : 8.4127 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 | 70 | | 0.679787 | | 7 6 | 1 1 | 55 | | 0.679787 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005720 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005278 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005253 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004953 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005720 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005253 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004953 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005278 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005548 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004864 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005492 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005492 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005548 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004864 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006531 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004817 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004817 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006531 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013538 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016614 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007128 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007154 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006058 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006175 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012632 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004739 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006689 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009106 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013208 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007492 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009513 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.021184 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009112 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005352 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007018 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018230 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007580 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007754 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006174 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018604 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008262 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008434 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005352 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007018 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021184 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009112 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013538 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016614 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007128 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007154 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006174 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018604 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008262 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008434 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006058 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006175 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012632 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004739 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006689 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007580 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009106 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013208 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007492 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009513 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018230 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007754 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013564 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014619 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019826 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023543 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004947 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006780 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008873 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006690 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006063 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007673 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006407 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006643 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012086 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008393 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008163 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013564 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014619 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019826 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023543 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004947 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006780 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.012086 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008393 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008163 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006881 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008873 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006690 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006063 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007673 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006407 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006643 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006881 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005667 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2551 % Double Excitation Contribution (+/-): 0.4332 % / 3.3117 % ||T1||/||T2|| : 5.0698 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 | 70 | | -0.679321 | | 7 6 | 1 1 | 55 | | 0.679321 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.119348 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.056575 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.056575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038703 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.865774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824020 22.422717 2 0.845779 23.014823 3 0.866170 23.569679 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824007 22.422379 2 0.845781 23.014859 3 0.866169 23.569668 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.391834324193411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0194 % Double Excitation Contribution (+/-): 0.5888 % / 67.3918 % ||T1||/||T2|| : 0.6863 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 | 70 | | 0.395703 | | 7 6 | 1 1 | 55 | | -0.395703 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.596308 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.361838 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.361838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.113171 Printed all double excitations greater than 0.164901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6202 % Double Excitation Contribution (+/-): 0.3692 % / 1.0106 % ||T1||/||T2|| : 8.4541 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 | 70 | | 0.679866 | | 7 6 | 1 1 | 55 | | 0.679866 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005709 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005265 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005220 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004940 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005709 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005220 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004940 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005265 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005524 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004846 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005481 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005481 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005524 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004846 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006511 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004808 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004808 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006511 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013387 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016465 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007114 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007145 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006036 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006146 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012580 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004721 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006671 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009012 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013098 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007439 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009449 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020986 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009100 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005346 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007009 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018041 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007569 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007744 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006119 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018452 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008245 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008424 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005346 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007009 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.020986 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009100 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013387 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016465 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007114 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007145 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006119 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018452 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008245 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008424 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006036 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006146 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012580 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004721 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006671 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007569 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009012 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013098 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007439 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009449 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018041 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007744 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013503 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014558 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019759 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023469 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004949 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006779 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008786 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006672 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006057 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007658 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006401 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006612 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.011989 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008371 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008153 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013503 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014558 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019759 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023469 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004949 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006779 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.011989 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008371 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008153 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006845 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008786 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006672 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006057 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007658 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006401 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006612 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006845 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005601 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.004699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6679 % Double Excitation Contribution (+/-): 0.4322 % / 3.8999 % ||T1||/||T2|| : 4.6993 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 | 70 | | -0.677080 | | 7 6 | 1 1 | 55 | | 0.677080 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.132963 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.065483 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.065483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 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= 0.845781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824651 22.439893 2 0.845757 23.014219 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.412246695266816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8602 % Double Excitation Contribution (+/-): 0.5849 % / 66.5549 % ||T1||/||T2|| : 0.6996 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 | 70 | | 0.400860 | | 7 6 | 1 1 | 55 | | -0.400860 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.592158 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.359745 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.359745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.114648 Printed all double excitations greater than 0.163878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution (+/-): 0.3688 % / 1.0094 % ||T1||/||T2|| : 8.4593 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 | 70 | | 0.679876 | | 7 6 | 1 1 | 55 | | 0.679876 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005707 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005263 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005214 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004938 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005707 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005214 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004938 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005263 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005521 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004844 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005479 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005479 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005521 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004844 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006507 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004806 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004806 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006507 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013371 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016448 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007111 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007144 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006033 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006142 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012573 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004718 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006669 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009002 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013086 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007433 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009441 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020965 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009098 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005344 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007007 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018021 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007565 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007742 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006114 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018435 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008241 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008423 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005344 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007007 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.020965 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009098 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013371 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016448 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007111 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007144 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006114 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018435 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008241 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008423 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006033 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006142 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012573 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004718 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006669 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007565 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009002 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013086 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007433 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009441 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018021 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007742 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013495 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014551 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019750 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023459 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004949 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006778 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008776 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006667 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006056 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007653 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006399 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006607 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.011978 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008366 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008152 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013495 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014551 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019750 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023459 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004949 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006778 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.011978 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008366 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008152 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006839 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008776 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006667 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006056 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007653 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006399 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006607 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006839 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005593 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.004696 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825308 22.457784 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825294 22.457404 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.432709267009699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7303 % Double Excitation Contribution (+/-): 0.5810 % / 65.6887 % ||T1||/||T2|| : 0.7134 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 | 70 | | 0.406116 | | 7 6 | 1 1 | 55 | | -0.406116 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.587834 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.357557 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.357557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.116156 Printed all double excitations greater than 0.162812 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.855267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7106794377 19.3385712304 2 0.7204558367 19.6046005790 3 0.8517764744 23.1780169060 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.547324258950169 @@ 5 2 -198.537547859979242 @@ 5 3 -198.406227222283349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3515 % Double Excitation Contribution : 4.6485 % ||T1||/||T2|| : 4.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687474 | | 3 7 | 1 1 | 129 | | -0.687474 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050162 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050162 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066638 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048125 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066638 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1088 % Double Excitation Contribution : 4.8912 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.619708 | | 3 7 | 1 1 | 129 | | 0.619708 | | 5 1 | 1 2 | 29 | | 0.352450 | | 5 1 | 2 2 | 30 | | 0.224388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050983 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050983 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060032 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045744 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045744 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1231 % Double Excitation Contribution : 4.8769 % ||T1||/||T2|| : 4.4164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.265061 | | 3 7 | 1 1 | 129 | | -0.265061 | | 5 1 | 1 2 | 29 | | 0.868927 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.086727 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044167 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= 0.851776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710672 19.338377 2 0.720448 19.604396 3 0.851775 23.177985 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 -198.406228407306600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3515 % Double Excitation Contribution : 4.6485 % ||T1||/||T2|| : 4.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687474 | | 3 7 | 1 1 | 129 | | -0.687474 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050162 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050162 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066638 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048125 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066638 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1088 % Double Excitation Contribution : 4.8912 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.619721 | | 3 7 | 1 1 | 129 | | 0.619721 | | 5 1 | 1 2 | 29 | | 0.352409 | | 5 1 | 2 2 | 30 | | 0.224382 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050983 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050983 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060033 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045745 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045745 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1232 % Double Excitation Contribution : 4.8768 % ||T1||/||T2|| : 4.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.265050 | | 3 7 | 1 1 | 129 | | -0.265050 | | 5 1 | 1 2 | 29 | | 0.868933 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.086727 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044167 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= 0.720448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710519 19.334198 2 0.720286 19.599981 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= 0.720286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710518 19.334190 2 0.720286 19.599972 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.537717953465290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3936 % Double Excitation Contribution : 4.6064 % ||T1||/||T2|| : 4.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687629 | | 3 7 | 1 1 | 129 | | -0.687629 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050003 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050003 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066183 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.047812 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066183 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.042925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1536 % Double Excitation Contribution : 4.8464 % ||T1||/||T2|| : 4.4310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.620351 | | 3 7 | 1 1 | 129 | | 0.620351 | | 5 1 | 1 2 | 29 | | 0.351210 | | 5 1 | 2 2 | 30 | | 0.223820 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050815 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050815 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.059615 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045334 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045334 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.059615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044029 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710508 19.333906 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.547495694318854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3963 % Double Excitation Contribution : 4.6037 % ||T1||/||T2|| : 4.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687640 | | 3 7 | 1 1 | 129 | | -0.687640 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.049993 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.049993 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066150 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.047797 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066150 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042913 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.696566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6704152845 18.2429278857 2 0.6805116196 18.5176631409 3 0.6983457250 19.0029538355 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.587588412225159 @@ 5 2 -198.577492077063795 @@ 5 3 -198.559657971646516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9580 % Double Excitation Contribution (+/-): 0.2677 % / 0.7742 % ||T1||/||T2|| : 9.7454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.430126 | | 3 7 | 1 1 | 129 | | 0.430126 | | 5 1 | 1 2 | 29 | | -0.617180 | | 5 1 | 2 2 | 30 | | -0.465632 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021582 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8495 % Double Excitation Contribution (+/-): 0.4000 % / 0.7505 % ||T1||/||T2|| : 9.2691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.541178 | | 3 7 | 1 1 | 129 | | 0.541178 | | 5 1 | 1 2 | 29 | | 0.534158 | | 5 1 | 2 2 | 30 | | 0.312300 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021465 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5111 % Double Excitation Contribution (+/-): 0.4127 % / 1.0762 % ||T1||/||T2|| : 8.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.696935 | | 3 7 | 1 1 | 129 | | 0.696935 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.025330 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.025330 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.025758 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.025758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024404 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= 0.698346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670417 18.242984 2 0.680515 18.517752 3 0.698352 19.003118 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.559651953856132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9582 % Double Excitation Contribution (+/-): 0.2677 % / 0.7741 % ||T1||/||T2|| : 9.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.429954 | | 3 7 | 1 1 | 129 | | 0.429954 | | 5 1 | 1 2 | 29 | | -0.617350 | | 5 1 | 2 2 | 30 | | -0.465731 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021578 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8493 % Double Excitation Contribution (+/-): 0.4001 % / 0.7506 % ||T1||/||T2|| : 9.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.541303 | | 3 7 | 1 1 | 129 | | 0.541303 | | 5 1 | 1 2 | 29 | | 0.533977 | | 5 1 | 2 2 | 30 | | 0.312164 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021467 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5111 % Double Excitation Contribution (+/-): 0.4127 % / 1.0762 % ||T1||/||T2|| : 8.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.696935 | | 3 7 | 1 1 | 129 | | 0.696935 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.025330 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.025330 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.025758 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.025758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024404 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= 0.680515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670415 18.242922 2 0.680505 18.517496 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.577498204423165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9578 % Double Excitation Contribution (+/-): 0.2680 % / 0.7742 % ||T1||/||T2|| : 9.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.431120 | | 3 7 | 1 1 | 129 | | 0.431120 | | 5 1 | 1 2 | 29 | | -0.616210 | | 5 1 | 2 2 | 30 | | -0.465049 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021602 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8511 % Double Excitation Contribution (+/-): 0.3992 % / 0.7497 % ||T1||/||T2|| : 9.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.540467 | | 3 7 | 1 1 | 129 | | 0.540467 | | 5 1 | 1 2 | 29 | | 0.535191 | | 5 1 | 2 2 | 30 | | 0.313065 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021444 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021437 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670403 18.242604 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.587600324095234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9578 % Double Excitation Contribution (+/-): 0.2680 % / 0.7742 % ||T1||/||T2|| : 9.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.431120 | | 3 7 | 1 1 | 129 | | 0.431120 | | 5 1 | 1 2 | 29 | | -0.616210 | | 5 1 | 2 2 | 30 | | -0.465049 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021602 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.791023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112105786 16.6318858878 2 0.7128955257 19.3988740506 3 0.7919149260 21.5491013131 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.646793118077085 @@ 6 2 -198.545108171014562 @@ 6 3 -198.466088770684621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959581 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069364 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044908 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049792 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068955 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053335 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053536 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.824356 | | 5 2 | 2 1 | 32 | | 0.455909 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.099106 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081170 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116050 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076798 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0638 % Double Excitation Contribution : 4.9362 % ||T1||/||T2|| : 4.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.947962 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.051088 | | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066797 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.068203 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.055648 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.052972 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.046147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044435 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= 0.791915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611212 16.631936 2 0.712895 19.398854 3 0.791917 21.549150 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 -198.466086968478521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959581 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069364 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044908 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049792 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068955 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053335 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053536 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.824356 | | 5 2 | 2 1 | 32 | | 0.455909 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.099106 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081170 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116050 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076798 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0638 % Double Excitation Contribution : 4.9362 % ||T1||/||T2|| : 4.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.947962 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.051088 | | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066797 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.068203 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.055648 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.052972 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.046147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044435 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= 0.712895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611117 16.629338 2 0.712992 19.401511 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.545011260626097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1023 % Double Excitation Contribution : 4.8977 % ||T1||/||T2|| : 4.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959720 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069234 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044790 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049588 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068630 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053025 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053299 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3067 % Double Excitation Contribution : 8.6933 % ||T1||/||T2|| : 3.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.824642 | | 5 2 | 2 1 | 32 | | 0.455858 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.098722 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.080914 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.115767 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076642 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058969 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611006 16.626330 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611006 16.626324 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 -198.646997511905312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1348 % Double Excitation Contribution : 4.8652 % ||T1||/||T2|| : 4.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959881 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069069 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044641 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049338 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068227 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.052639 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053010 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.785294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5980998479 16.2751247572 2 0.6705027510 18.2453079707 3 0.7868065986 21.4100966533 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.659903848785092 @@ 6 2 -198.587500945708570 @@ 6 3 -198.471197098094194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.4505 % / 1.1161 % ||T1||/||T2|| : 7.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974612 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035137 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029148 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030418 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027302 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.3156 % / 1.6503 % ||T1||/||T2|| : 7.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.827562 | | 5 2 | 2 1 | 32 | | 0.525967 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039858 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054066 | | 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028752 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036455 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3154 % Double Excitation Contribution (+/-): 0.4677 % / 1.2169 % ||T1||/||T2|| : 7.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972102 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033630 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028744 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.032816 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.028502 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.028667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025958 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= 0.786807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598106 16.275287 2 0.670504 18.245347 3 0.786812 21.410255 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.471191265345993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.4505 % / 1.1161 % ||T1||/||T2|| : 7.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974612 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035137 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029148 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030418 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027302 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.3156 % / 1.6503 % ||T1||/||T2|| : 7.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.827562 | | 5 2 | 2 1 | 32 | | 0.525968 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039858 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054066 | | 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028752 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036455 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3154 % Double Excitation Contribution (+/-): 0.4677 % / 1.2169 % ||T1||/||T2|| : 7.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972102 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033630 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028744 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.032816 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.028502 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.028667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025958 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= 0.670504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597935 16.270632 2 0.670628 18.248705 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= 0.670628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597935 16.270644 2 0.670628 18.248708 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.587375998019155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4460 % Double Excitation Contribution (+/-): 0.4469 % / 1.1072 % ||T1||/||T2|| : 7.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974683 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035037 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029059 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030191 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027079 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0499 % Double Excitation Contribution (+/-): 0.3134 % / 1.6368 % ||T1||/||T2|| : 7.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.827759 | | 5 2 | 2 1 | 32 | | 0.525770 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039599 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053847 | | 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028651 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036136 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027929 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597839 16.268036 Converged root to diff. 0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.660164363840124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.4447 % / 1.1020 % ||T1||/||T2|| : 7.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974718 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034979 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029005 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030060 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.026951 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024873 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.791023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112105786 16.6318858878 2 0.7128955257 19.3988740506 3 0.7919149260 21.5491013131 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.646793118077113 @@ 7 2 -198.545108171014562 @@ 7 3 -198.466088770684649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959581 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069364 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044908 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049792 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068955 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046730 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053536 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.824356 | | 5 3 | 2 1 | 40 | | 0.455909 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.099106 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081170 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116050 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076798 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0638 % Double Excitation Contribution : 4.9362 % ||T1||/||T2|| : 4.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.947962 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.051088 | | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066797 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.055648 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.068203 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.046147 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.052972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044435 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= 0.791915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611212 16.631936 2 0.712895 19.398854 3 0.791917 21.549150 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 -198.466086968478521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959581 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069364 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044908 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049792 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068955 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046730 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053536 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.824356 | | 5 3 | 2 1 | 40 | | 0.455909 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.099106 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081170 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116050 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076798 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0638 % Double Excitation Contribution : 4.9362 % ||T1||/||T2|| : 4.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.947962 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.051088 | | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066797 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.055648 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.068203 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.046147 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.052972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044435 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= 0.712895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611117 16.629338 2 0.712992 19.401511 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.545011260626097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1023 % Double Excitation Contribution : 4.8977 % ||T1||/||T2|| : 4.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959720 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069234 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044790 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049588 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068630 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046487 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053299 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3067 % Double Excitation Contribution : 8.6933 % ||T1||/||T2|| : 3.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.824642 | | 5 3 | 2 1 | 40 | | 0.455858 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.098722 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.080914 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.115767 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076642 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058969 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611006 16.626330 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611006 16.626324 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 -198.646997511905340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1348 % Double Excitation Contribution : 4.8652 % ||T1||/||T2|| : 4.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959881 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069069 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044641 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049338 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068227 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046191 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053010 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.052639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.785294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5980998479 16.2751247572 2 0.6705027510 18.2453079707 3 0.7868065986 21.4100966533 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.659903848785092 @@ 7 2 -198.587500945708570 @@ 7 3 -198.471197098094223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.4505 % / 1.1161 % ||T1||/||T2|| : 7.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974612 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035137 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029148 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030418 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028932 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.3156 % / 1.6503 % ||T1||/||T2|| : 7.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.827562 | | 5 3 | 2 1 | 40 | | 0.525967 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039858 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054066 | | 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028752 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029456 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3154 % Double Excitation Contribution (+/-): 0.4677 % / 1.2169 % ||T1||/||T2|| : 7.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972102 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033630 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028744 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.028502 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.032816 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.028667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025958 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= 0.786807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598106 16.275287 2 0.670504 18.245347 3 0.786812 21.410255 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.471191265345993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.4505 % / 1.1161 % ||T1||/||T2|| : 7.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974612 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035137 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029148 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030418 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028932 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.3156 % / 1.6503 % ||T1||/||T2|| : 7.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.827562 | | 5 3 | 2 1 | 40 | | 0.525968 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039858 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054066 | | 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028752 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029456 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3154 % Double Excitation Contribution (+/-): 0.4677 % / 1.2169 % ||T1||/||T2|| : 7.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972102 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033630 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028744 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.028502 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.032816 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.028667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025958 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= 0.670504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597935 16.270632 2 0.670628 18.248705 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= 0.670628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597935 16.270644 2 0.670628 18.248708 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.587375998019127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4460 % Double Excitation Contribution (+/-): 0.4469 % / 1.1072 % ||T1||/||T2|| : 7.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974683 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035037 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029059 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030191 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028744 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0499 % Double Excitation Contribution (+/-): 0.3134 % / 1.6368 % ||T1||/||T2|| : 7.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.827759 | | 5 3 | 2 1 | 40 | | 0.525770 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039599 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053847 | | 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028651 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029163 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027929 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597839 16.268036 Converged root to diff. 0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.660164363840153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.4447 % / 1.1020 % ||T1||/||T2|| : 7.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974718 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034979 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029005 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030060 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028633 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.026951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024873 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.169682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7111455162 19.3512538692 2 0.7140106905 19.4292192285 3 1.0356660372 28.1819064508 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.546858180534485 @@ 8 2 -198.543993006214691 @@ 8 3 -198.222337659510686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2365 % Double Excitation Contribution : 4.7635 % ||T1||/||T2|| : 4.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687046 | | 3 6 | 1 1 | 55 | | 0.687047 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050583 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050583 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.045995 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687316 | | 3 6 | 1 1 | 55 | | -0.687315 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050517 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050517 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045475 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0599 % Double Excitation Contribution : 99.9401 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.015018 | | 2 7 | 3 1 | 72 | | -0.004917 | | 3 6 | 1 1 | 55 | | 0.015015 | | 3 6 | 3 1 | 57 | | -0.004916 | | 6 3 | 1 1 | 32 | | 0.005144 | | 7 2 | 1 1 | 17 | | 0.005134 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.521900 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.419199 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.521949 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.419234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.004893 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 Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.035666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710929 19.345351 2 0.713787 19.423144 3 1.041183 28.332044 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= 1.041183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710937 19.345572 2 0.713795 19.423346 3 1.040965 28.326095 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= 1.040965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710936 19.345558 2 0.713794 19.423332 3 1.040974 28.326331 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.217030141417382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2868 % Double Excitation Contribution : 4.7132 % ||T1||/||T2|| : 4.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687233 | | 3 6 | 1 1 | 55 | | 0.687233 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050403 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050404 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.045566 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4102 % Double Excitation Contribution : 4.5898 % ||T1||/||T2|| : 4.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687499 | | 3 6 | 1 1 | 55 | | -0.687499 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050341 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050341 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045043 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution : 99.9399 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.014900 | | 2 7 | 3 1 | 72 | | -0.004959 | | 3 6 | 1 1 | 55 | | 0.014899 | | 3 6 | 3 1 | 57 | | -0.004959 | | 6 3 | 1 1 | 32 | | 0.005540 | | 7 2 | 1 1 | 17 | | 0.005533 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.519882 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.420893 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.519903 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.420908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.004904 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= 0.713794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710511 19.333985 2 0.713351 19.411274 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= 0.713351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710510 19.333963 2 0.713350 19.411250 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 -198.544653360943755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3956 % Double Excitation Contribution : 4.6044 % ||T1||/||T2|| : 4.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687636 | | 3 6 | 1 1 | 55 | | 0.687636 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049994 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049994 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.044646 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5178 % Double Excitation Contribution : 4.4822 % ||T1||/||T2|| : 4.6163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687895 | | 3 6 | 1 1 | 55 | | -0.687895 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.049942 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049942 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.044120 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042343 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710505 19.333819 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.547498905121614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3956 % Double Excitation Contribution : 4.6044 % ||T1||/||T2|| : 4.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687636 | | 3 6 | 1 1 | 55 | | 0.687636 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049994 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049994 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.044646 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.160231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6990640955 19.0225016898 2 0.7145270726 19.4432707008 3 1.0234302331 27.8489532849 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.558939601196442 @@ 8 2 -198.543476624092023 @@ 8 3 -198.234573463589129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.4271 % / 1.1150 % ||T1||/||T2|| : 7.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696732 | | 3 6 | 1 1 | 55 | | 0.696732 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025627 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3455 % Double Excitation Contribution (+/-): 0.4682 % / 1.1863 % ||T1||/||T2|| : 7.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.697935 | | 3 6 | 1 1 | 55 | | -0.697936 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025772 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2336 % Double Excitation Contribution (+/-): 0.1844 % / 99.5819 % ||T1||/||T2|| : 0.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.025340 | | 2 7 | 2 1 | 71 | | 0.012621 | | 3 6 | 1 1 | 55 | | 0.025343 | | 3 6 | 2 1 | 56 | | 0.012622 | | 6 3 | 1 1 | 32 | | -0.017731 | | 7 2 | 1 1 | 17 | | -0.017726 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.522969 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.408044 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.522924 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.408008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.009667 Printed all double excitations greater than 0.199766 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= 1.023430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698818 19.015816 2 0.714305 19.437223 3 1.028918 27.998270 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= 1.028918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698841 19.016434 2 0.714328 19.437863 3 1.028706 27.992516 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= 1.028706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698840 19.016410 2 0.714327 19.437838 3 1.028714 27.992737 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.229289503270223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4754 % Double Excitation Contribution (+/-): 0.4223 % / 1.1023 % ||T1||/||T2|| : 8.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696799 | | 3 6 | 1 1 | 55 | | 0.696798 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025533 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3656 % Double Excitation Contribution (+/-): 0.4621 % / 1.1723 % ||T1||/||T2|| : 7.7579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698013 | | 3 6 | 1 1 | 55 | | -0.698011 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025672 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2500 % Double Excitation Contribution (+/-): 0.1901 % / 99.5599 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.025444 | | 2 7 | 2 1 | 71 | | 0.012672 | | 3 6 | 1 1 | 55 | | 0.025448 | | 3 6 | 2 1 | 56 | | 0.012669 | | 6 3 | 1 1 | 32 | | -0.019616 | | 7 2 | 1 1 | 17 | | -0.019615 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.519572 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.409410 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.519364 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.409241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.199750 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= 0.714327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698370 19.003614 2 0.713891 19.425970 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= 0.713891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698369 19.003574 2 0.713890 19.425928 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 -198.544113947621469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5093 % Double Excitation Contribution (+/-): 0.4132 % / 1.0775 % ||T1||/||T2|| : 8.1292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696927 | | 3 6 | 1 1 | 55 | | 0.696927 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025340 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4043 % Double Excitation Contribution (+/-): 0.4506 % / 1.1451 % ||T1||/||T2|| : 7.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698159 | | 3 6 | 1 1 | 55 | | -0.698159 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025472 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025264 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698350 19.003064 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.559653922631327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5108 % Double Excitation Contribution (+/-): 0.4128 % / 1.0765 % ||T1||/||T2|| : 8.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696934 | | 3 6 | 1 1 | 55 | | 0.696934 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025332 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024407 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6983060585 Total MP2 energy: -199.2399483861 Total CC2 energy: -199.2436226731 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8527137 | 23.20352 | 187149.017 | 96.59 | | ^1Ag | 2 | 0.9024878 | 24.55794 | 198073.170 | 95.63 | | ^1Ag | 3 | 0.9655663 | 26.27440 | 211917.312 | 96.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8112752 | 22.07592 | 178054.328 | 98.97 | | ^3Ag | 2 | 0.8378676 | 22.79954 | 183890.677 | 98.76 | | ^3Ag | 3 | 0.9333809 | 25.39859 | 204853.436 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4223635 | 11.49310 | 92698.071 | 97.15 | | ^1B3u | 2 | 0.7071789 | 19.24332 | 155207.820 | 95.97 | | ^1B3u | 3 | 0.9161774 | 24.93045 | 201077.685 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3663784 | 9.96966 | 80410.763 | 99.09 | | ^3B3u | 2 | 0.6896670 | 18.76679 | 151364.406 | 98.58 | | ^3B3u | 3 | 0.8951321 | 24.35778 | 196458.782 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4223635 | 11.49310 | 92698.071 | 97.15 | | ^1B2u | 2 | 0.7071789 | 19.24332 | 155207.820 | 95.97 | | ^1B2u | 3 | 0.9161774 | 24.93045 | 201077.685 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3663784 | 9.96966 | 80410.763 | 99.09 | | ^3B2u | 2 | 0.6896670 | 18.76679 | 151364.406 | 98.58 | | ^3B2u | 3 | 0.8951321 | 24.35778 | 196458.782 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8527138 | 23.20352 | 187149.042 | 96.17 | | ^1B1g | 2 | 0.8527638 | 23.20488 | 187160.019 | 96.37 | | ^1B1g | 3 | 1.0084551 | 27.44146 | 221330.309 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8378687 | 22.79957 | 183890.918 | 98.76 | | ^3B1g | 2 | 0.8532886 | 23.21916 | 187275.205 | 98.63 | | ^3B1g | 3 | 1.0012038 | 27.24414 | 219738.830 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7021871 | 19.10748 | 154112.244 | 96.26 | | ^1B1u | 2 | 0.7079566 | 19.26448 | 155378.504 | 96.00 | | ^1B1u | 3 | 0.8514544 | 23.16925 | 186872.634 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6684953 | 18.19068 | 146717.752 | 98.89 | | ^3B1u | 2 | 0.6830529 | 18.58682 | 149912.788 | 99.31 | | ^3B1u | 3 | 0.6904687 | 18.78861 | 151540.368 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6030832 | 16.41073 | 132361.467 | 96.11 | | ^1B2g | 2 | 0.7242251 | 19.70717 | 158949.037 | 95.90 | | ^1B2g | 3 | 0.7828660 | 21.30287 | 171819.217 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5902888 | 16.06258 | 129553.423 | 98.67 | | ^3B2g | 2 | 0.6772255 | 18.42824 | 148633.821 | 98.83 | | ^3B2g | 3 | 0.7786506 | 21.18816 | 170894.054 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6030832 | 16.41073 | 132361.467 | 96.11 | | ^1B3g | 2 | 0.7242251 | 19.70717 | 158949.037 | 95.90 | | ^1B3g | 3 | 0.7828660 | 21.30287 | 171819.217 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5902888 | 16.06258 | 129553.423 | 98.67 | | ^3B3g | 2 | 0.6772255 | 18.42824 | 148633.821 | 98.83 | | ^3B3g | 3 | 0.7786506 | 21.18816 | 170894.054 | 98.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7021863 | 19.10746 | 154112.079 | 96.26 | | ^1Au | 2 | 0.7048963 | 19.18120 | 154706.853 | 96.38 | | ^1Au | 3 | 1.1594348 | 31.54983 | 254466.524 | 94.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6904696 | 18.78863 | 151540.560 | 98.71 | | ^3Au | 2 | 0.7055150 | 19.19804 | 154842.647 | 98.62 | | ^3Au | 3 | 1.1524194 | 31.35893 | 252926.823 | 98.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3909090014 2 ^1Ag -198.3411348979 3 ^1Ag -198.2780563470 1 ^3Ag -198.4323474540 2 ^3Ag -198.4057550924 3 ^3Ag -198.3102417326 1 ^1B3u -198.8212591794 2 ^1B3u -198.5364438069 3 ^1B3u -198.3274453217 1 ^3B3u -198.8772442757 2 ^3B3u -198.5539556888 3 ^3B3u -198.3484905890 1 ^1B2u -198.8212591794 2 ^1B2u -198.5364438069 3 ^1B2u -198.3274453217 1 ^3B2u -198.8772442757 2 ^3B2u -198.5539556888 3 ^3B2u -198.3484905890 1 ^1B1g -198.3909088884 2 ^1B1g -198.3908588705 3 ^1B1g -198.2351675761 1 ^3B1g -198.4057539927 2 ^3B1g -198.3903340481 3 ^3B1g -198.2424188872 1 ^1B1u -198.5414356174 2 ^1B1u -198.5356661101 3 ^1B1u -198.3921682940 1 ^3B1u -198.5751274020 2 ^3B1u -198.5605697466 3 ^3B1u -198.5531539439 1 ^1B2g -198.6405394473 2 ^1B2g -198.5193975665 3 ^1B2g -198.4607567083 1 ^3B2g -198.6533338386 2 ^3B2g -198.5663971499 3 ^3B2g -198.4649720654 1 ^1B3g -198.6405394473 2 ^1B3g -198.5193975665 3 ^1B3g -198.4607567083 1 ^3B3g -198.6533338386 2 ^3B3g -198.5663971499 3 ^3B3g -198.4649720654 1 ^1Au -198.5414363678 2 ^1Au -198.5387263787 3 ^1Au -198.0841878671 1 ^3Au -198.5531530693 2 ^3Au -198.5381076554 3 ^3Au -198.0912032642 Total SCF energy: -198.6983060585 Total RSTAR energy: -199.2436226731 Total CCSD energy: -199.2427028898 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8587579 | 23.36799 | 188475.582 | 96.33 | | ^1Ag | 2 | 0.9144803 | 24.88428 | 200705.232 | 95.06 | | ^1Ag | 3 | 0.9701233 | 26.39840 | 212917.449 | 96.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8148333 | 22.17274 | 178835.237 | 99.09 | | ^3Ag | 2 | 0.8438825 | 22.96321 | 185210.800 | 98.92 | | ^3Ag | 3 | 0.9359514 | 25.46853 | 205417.597 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4231954 | 11.51573 | 92880.645 | 96.78 | | ^1B3u | 2 | 0.7151699 | 19.46076 | 156961.648 | 95.97 | | ^1B3u | 3 | 0.9250517 | 25.17194 | 203025.368 | 94.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3647856 | 9.92632 | 80061.174 | 99.02 | | ^3B3u | 2 | 0.6966123 | 18.95578 | 152888.720 | 98.70 | | ^3B3u | 3 | 0.9021413 | 24.54851 | 197997.122 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4231954 | 11.51573 | 92880.645 | 96.78 | | ^1B2u | 2 | 0.7151699 | 19.46076 | 156961.648 | 95.97 | | ^1B2u | 3 | 0.9250517 | 25.17194 | 203025.368 | 94.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3647856 | 9.92632 | 80061.174 | 99.02 | | ^3B2u | 2 | 0.6966123 | 18.95578 | 152888.720 | 98.70 | | ^3B2u | 3 | 0.9021413 | 24.54851 | 197997.122 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8587582 | 23.36800 | 188475.642 | 95.85 | | ^1B1g | 2 | 0.8600812 | 23.40400 | 188765.996 | 96.56 | | ^1B1g | 3 | 1.0165124 | 27.66071 | 223098.692 | 89.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8438788 | 22.96311 | 185209.997 | 98.92 | | ^3B1g | 2 | 0.8590355 | 23.37554 | 188536.497 | 98.63 | | ^3B1g | 3 | 1.0115405 | 27.52542 | 222007.487 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7090958 | 19.29548 | 155628.546 | 96.37 | | ^1B1u | 2 | 0.7184054 | 19.54881 | 157671.766 | 96.20 | | ^1B1u | 3 | 0.8552670 | 23.27300 | 187709.407 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6689036 | 18.20179 | 146807.373 | 99.10 | | ^3B1u | 2 | 0.6794360 | 18.48839 | 149118.970 | 99.10 | | ^3B1u | 3 | 0.6965659 | 18.95452 | 152878.544 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6105150 | 16.61296 | 133992.560 | 96.18 | | ^1B2g | 2 | 0.7175457 | 19.52541 | 157483.077 | 93.80 | | ^1B2g | 3 | 0.7910231 | 21.52483 | 173609.511 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5965350 | 16.23254 | 130924.306 | 98.80 | | ^3B2g | 2 | 0.6734846 | 18.32645 | 147812.793 | 98.57 | | ^3B2g | 3 | 0.7852945 | 21.36895 | 172352.214 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6105150 | 16.61296 | 133992.560 | 96.18 | | ^1B3g | 2 | 0.7175457 | 19.52541 | 157483.077 | 93.80 | | ^1B3g | 3 | 0.7910231 | 21.52483 | 173609.511 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5965350 | 16.23254 | 130924.306 | 98.80 | | ^3B3g | 2 | 0.6734846 | 18.32645 | 147812.793 | 98.57 | | ^3B3g | 3 | 0.7852945 | 21.36895 | 172352.214 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7090956 | 19.29547 | 155628.502 | 96.37 | | ^1Au | 2 | 0.7119308 | 19.37262 | 156250.758 | 96.50 | | ^1Au | 3 | 1.1696822 | 31.82867 | 256715.577 | 94.40 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6965621 | 18.95442 | 152877.713 | 98.84 | | ^3Au | 2 | 0.7123582 | 19.38425 | 156344.556 | 98.77 | | ^3Au | 3 | 1.1602310 | 31.57149 | 254641.260 | 97.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3839449451 2 ^1Ag -198.3282225595 3 ^1Ag -198.2725796020 1 ^3Ag -198.4278695868 2 ^3Ag -198.3988203864 3 ^3Ag -198.3067514431 1 ^1B3u -198.8195075267 2 ^1B3u -198.5275329952 3 ^1B3u -198.3176512379 1 ^3B3u -198.8779173350 2 ^3B3u -198.5460906167 3 ^3B3u -198.3405616163 1 ^1B2u -198.8195075267 2 ^1B2u -198.5275329952 3 ^1B2u -198.3176512379 1 ^3B2u -198.8779173350 2 ^3B2u -198.5460906167 3 ^3B2u -198.3405616163 1 ^1B1g -198.3839446714 2 ^1B1g -198.3826217196 3 ^1B1g -198.2261904433 1 ^3B1g -198.3988240446 2 ^3B1g -198.3836673955 3 ^3B1g -198.2311623424 1 ^1B1u -198.5336070538 2 ^1B1u -198.5242974563 3 ^1B1u -198.3874358914 1 ^3B1u -198.5737992738 2 ^3B1u -198.5632668647 3 ^3B1u -198.5461369838 1 ^1B2g -198.6321878593 2 ^1B2g -198.5251571870 3 ^1B2g -198.4516797467 1 ^3B2g -198.6461678523 2 ^3B2g -198.5692182462 3 ^3B2g -198.4574084139 1 ^1B3g -198.6321878593 2 ^1B3g -198.5251571870 3 ^1B3g -198.4516797467 1 ^3B3g -198.6461678523 2 ^3B3g -198.5692182462 3 ^3B3g -198.4574084139 1 ^1Au -198.5336072518 2 ^1Au -198.5307720457 3 ^1Au -198.0730206453 1 ^3Au -198.5461407711 2 ^3Au -198.5303446691 3 ^3Au -198.0824719311 Total SCF energy: -198.6983060585 Total RSTAR energy: -199.2427028898 Total CC3 energy: -199.2580036967 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8501486 | 23.13372 | 186586.039 | 64.91 | | ^1Ag | 2 | 0.8763603 | 23.84698 | 192338.856 | 49.13 | | ^1Ag | 3 | 0.8796857 | 23.93747 | 193068.693 | 22.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8175196 | 22.24584 | 179424.819 | 98.86 | | ^3Ag | 2 | 0.8457540 | 23.01414 | 185621.553 | 98.62 | | ^3Ag | 3 | 0.9354633 | 25.45525 | 205310.468 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4227872 | 11.50462 | 92791.054 | 96.21 | | ^1B3u | 2 | 0.7143777 | 19.43921 | 156787.785 | 94.67 | | ^1B3u | 3 | 0.9223305 | 25.09789 | 202428.153 | 92.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3647651 | 9.92576 | 80056.684 | 98.84 | | ^3B3u | 2 | 0.6963841 | 18.94957 | 152838.639 | 98.25 | | ^3B3u | 3 | 0.9000581 | 24.49183 | 197539.919 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4227872 | 11.50462 | 92791.054 | 96.21 | | ^1B2u | 2 | 0.7143777 | 19.43921 | 156787.785 | 94.67 | | ^1B2u | 3 | 0.9223305 | 25.09789 | 202428.153 | 92.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3647651 | 9.92576 | 80056.684 | 98.84 | | ^3B2u | 2 | 0.6963841 | 18.94957 | 152838.639 | 98.25 | | ^3B2u | 3 | 0.9000581 | 24.49183 | 197539.919 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8501473 | 23.13368 | 186585.762 | 57.60 | | ^1B1g | 2 | 0.8615995 | 23.44532 | 189099.238 | 95.62 | | ^1B1g | 3 | 0.8763632 | 23.84706 | 192339.486 | 40.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8252944 | 22.45740 | 181131.189 | 33.73 | | ^3B1g | 2 | 0.8457570 | 23.01422 | 185622.204 | 98.62 | | ^3B1g | 3 | 0.8661694 | 23.56967 | 190102.202 | 95.67 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7105080 | 19.33391 | 155938.480 | 95.40 | | ^1B1u | 2 | 0.7202857 | 19.59997 | 158084.447 | 95.15 | | ^1B1u | 3 | 0.8517753 | 23.17798 | 186943.066 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6704034 | 18.24260 | 147136.532 | 98.96 | | ^3B1u | 2 | 0.6805055 | 18.51750 | 149353.691 | 98.85 | | ^3B1u | 3 | 0.6983517 | 19.00312 | 153270.490 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6110062 | 16.62632 | 134100.356 | 95.13 | | ^1B2g | 2 | 0.7129924 | 19.40151 | 156483.751 | 91.31 | | ^1B2g | 3 | 0.7919167 | 21.54915 | 173805.630 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5978393 | 16.26804 | 131210.566 | 98.45 | | ^3B2g | 2 | 0.6706277 | 18.24871 | 147185.766 | 98.05 | | ^3B2g | 3 | 0.7868124 | 21.41026 | 172685.367 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6110062 | 16.62632 | 134100.356 | 95.13 | | ^1B3g | 2 | 0.7129924 | 19.40151 | 156483.751 | 91.31 | | ^1B3g | 3 | 0.7919167 | 21.54915 | 173805.630 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5978393 | 16.26804 | 131210.566 | 98.45 | | ^3B3g | 2 | 0.6706277 | 18.24871 | 147185.766 | 98.05 | | ^3B3g | 3 | 0.7868124 | 21.41026 | 172685.367 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7105048 | 19.33382 | 155937.776 | 95.40 | | ^1Au | 2 | 0.7133503 | 19.41125 | 156562.301 | 95.52 | | ^1Au | 3 | 1.0409736 | 28.32633 | 228467.285 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6983498 | 19.00306 | 153270.058 | 98.51 | | ^3Au | 2 | 0.7138897 | 19.42593 | 156680.688 | 98.40 | | ^3Au | 3 | 1.0287142 | 27.99274 | 225776.666 | 0.25 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4078551416 2 ^1Ag -198.3816433773 3 ^1Ag -198.3783179948 1 ^3Ag -198.4404840603 2 ^3Ag -198.4122496614 3 ^3Ag -198.3225403633 1 ^1B3u -198.8352165434 2 ^1B3u -198.5436259797 3 ^1B3u -198.3356731573 1 ^3B3u -198.8932386015 2 ^3B3u -198.5616196119 3 ^3B3u -198.3579455910 1 ^1B2u -198.8352165434 2 ^1B2u -198.5436259797 3 ^1B2u -198.3356731573 1 ^3B2u -198.8932386015 2 ^3B2u -198.5616196119 3 ^3B2u -198.3579455910 1 ^1B1g -198.4078564049 2 ^1B1g -198.3964041659 3 ^1B1g -198.3816405068 1 ^3B1g -198.4327092670 2 ^3B1g -198.4122466953 3 ^3B1g -198.3918343242 1 ^1B1u -198.5474956943 2 ^1B1u -198.5377179535 3 ^1B1u -198.4062284073 1 ^3B1u -198.5876003241 2 ^3B1u -198.5774982044 3 ^3B1u -198.5596519539 1 ^1B2g -198.6469975119 2 ^1B2g -198.5450112606 3 ^1B2g -198.4660869685 1 ^3B2g -198.6601643638 2 ^3B2g -198.5873759980 3 ^3B2g -198.4711912653 1 ^1B3g -198.6469975119 2 ^1B3g -198.5450112606 3 ^1B3g -198.4660869685 1 ^3B3g -198.6601643638 2 ^3B3g -198.5873759980 3 ^3B3g -198.4711912653 1 ^1Au -198.5474989051 2 ^1Au -198.5446533609 3 ^1Au -198.2170301414 1 ^3Au -198.5596539226 2 ^3Au -198.5441139476 3 ^3Au -198.2292895033 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 85410.317 21464.068 Date and time (Linux) : Thu Jan 23 02:03:24 2020 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 hours 43 minutes 34 seconds Total wall time used in DALTON: 5 hours 57 minutes 45 seconds Date and time (Linux) : Thu Jan 23 02:03:24 2020 Host name : nazare063.cluster