************************************************************************ *************** 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 20:04:35 2020 Host name : nazare092.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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.75000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 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: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.985107 0.000000 1.000000 0.000000 IC 5.985107 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 84439.43 MHz ( 2.816596 cm-1) @ Nuclear repulsion energy : 54.000000000000 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 2.61 seconds Total CPU time used in HERMIT: 2.81 seconds Total wall time used in HERMIT: 0.74 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 -26.464415 -2.228977 -0.659057 Huckel EHT eigenvalues for symmetry : 2 -0.944098 Huckel EHT eigenvalues for symmetry : 3 -0.944098 Huckel EHT eigenvalues for symmetry : 5 -26.438796 -1.277077 -0.302077 Huckel EHT eigenvalues for symmetry : 6 -0.515902 Huckel EHT eigenvalues for symmetry : 7 -0.515902 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare092.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -196.733083542 6.14D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967353 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.582226993 1.51D+00 -8.49D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959228 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.651520785 4.70D-01 -6.93D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.973855 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.658574616 8.24D-02 -7.05D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969234 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -197.658965997 1.14D-02 -3.91D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969970 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.658972789 1.31D-03 -6.79D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969878 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.658972909 2.53D-04 -1.20D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969884 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.658972913 1.43D-05 -3.33D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969882 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.658972913 8.64D-07 -1.19D-11 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.658972912559 8.64D-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 -26.39215708 -2.61679108 -1.04814120 0.47042170 0.59783275 1.30858074 1.76376111 2.02273162 2.73069011 4.24781431 4.40820134 5.07148194 5.16291333 5.62037697 7.85611307 10.99905738 11.39515870 11.91935212 12.09734816 13.70087350 14.83411015 15.23138827 15.36624725 2 B3u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634 4.59897897 5.02616946 6.15104440 10.98970964 12.43256510 14.37515181 14.95270591 15.22010517 17.36515690 30.79650165 33.80391103 3 B2u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634 4.59897897 5.02616946 6.15104440 10.98970964 12.43256510 14.37515181 14.95270591 15.22010517 17.36515690 30.79650165 33.80391103 4 B1g 1.30858074 4.24781431 5.16291333 11.39515870 11.91935212 14.83411015 15.36624725 31.01239196 5 B1u -26.38532878 -1.25938595 0.40410107 1.04340213 1.39757081 1.95029738 2.09831746 2.74351668 4.03130087 5.29980000 5.68983310 5.77032228 6.30572820 6.99667383 9.85853920 11.58891651 12.28021538 14.33471676 14.86526298 15.19656891 15.57762111 17.66632239 6 B2g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790 4.97799417 5.63605769 8.39104125 12.64137218 13.89970363 14.80179212 15.32294135 15.97234988 21.81454945 32.08789893 37.02349806 7 B3g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790 4.97799417 5.63605769 8.39104125 12.64137218 13.89970363 14.80179212 15.32294135 15.97234988 21.81454945 32.08789893 37.02349806 8 Au 1.95029738 5.29980000 6.30572820 12.28021538 14.33471676 15.19656891 17.80437428 31.55811634 E(LUMO) : 0.40410107 au (symmetry 5) - E(HOMO) : -0.37713425 au (symmetry 6) ------------------------------------------ gap : 0.78123532 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.634 0.341 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.658972912559 @ Nuclear repulsion: 54.000000000000 @ Electronic energy: -251.658972912559 @ Final gradient norm: 0.000000864054 Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare092.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 0.7086 -0.0141 0.0025 0.0842 0.0130 -0.0000 0.1169 2 F :s 0.0098 0.6420 0.2659 0.0692 -0.0065 -0.0000 0.7138 3 F :s 0.0003 0.0137 -0.0339 -0.8499 -0.4180 0.0000 -1.8738 4 F :s -0.0024 -0.1087 0.0709 0.0790 -0.0277 -0.0000 1.0804 5 F :s -0.0031 -0.1355 0.1940 2.9378 0.4918 -0.0000 2.4331 6 F :pz -0.0151 -0.4111 0.6931 -0.1889 0.1122 -0.0000 -0.2240 7 F :pz 0.0071 -0.0065 -0.0022 0.1963 -0.2146 0.0000 -0.2353 8 F :pz 0.0086 0.1505 -0.1043 -0.9185 1.4129 -0.0000 2.1316 9 F :pz 0.0035 0.0923 -0.0934 0.3009 -1.7741 -0.0000 -1.3918 10 F :dxx -0.0006 -0.0009 0.0021 -0.0307 -0.0069 0.0063 -0.0532 11 F :dyy -0.0006 -0.0009 0.0021 -0.0307 -0.0069 -0.0063 -0.0532 12 F :dzz -0.0001 0.0051 -0.0044 -0.0293 0.0005 -0.0000 -0.0030 13 F :dxx -0.0000 -0.0081 0.0060 -0.0575 -0.0122 0.0247 -0.1167 14 F :dyy -0.0000 -0.0081 0.0060 -0.0575 -0.0122 -0.0247 -0.1167 15 F :dzz -0.0005 0.0284 -0.0235 -0.0688 -0.1132 0.0000 -0.3042 16 F :dxx -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 0.2975 -1.0578 17 F :dyy -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 -0.2975 -1.0578 18 F :dzz -0.0001 0.0051 -0.0205 -0.5613 -0.0047 0.0000 -0.1232 22 F :fxxz -0.0003 -0.0057 0.0022 0.0953 -0.1328 -0.0003 -0.1551 23 F :fyyz -0.0003 -0.0057 0.0022 0.0953 -0.1328 0.0003 -0.1551 24 F :fzzz -0.0003 -0.0086 0.0044 0.0953 -0.1885 0.0000 -0.3368 25 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 -0.0059 -0.0193 26 F :g500 -0.0002 0.0010 -0.0006 -0.0203 -0.0077 0.0000 -0.0387 27 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 -0.0040 -0.0313 28 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 0.0059 -0.0193 29 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 0.0040 -0.0313 30 F :g500 -0.0000 -0.0007 0.0004 -0.0092 0.0063 -0.0000 0.0103 Orbital 8 9 10 11 12 13 1 F :s -0.1882 -0.0576 0.0000 0.1576 -0.3627 -0.0000 2 F :s -1.0808 -0.2565 0.0000 0.3777 -0.7950 -0.0000 3 F :s 1.4693 -0.2543 0.0000 -4.4504 4.0522 0.0000 4 F :s -2.4469 -4.0645 -0.0000 4.8863 -7.8920 -0.0000 5 F :s -2.4000 0.7671 -0.0000 1.9101 -2.1682 -0.0000 6 F :pz -0.4773 0.1299 0.0000 0.0217 0.2833 -0.0000 7 F :pz -0.5295 3.0028 0.0000 0.0164 0.0328 -0.0000 8 F :pz 3.0454 -10.7353 -0.0000 2.8541 1.4486 0.0000 9 F :pz -0.7303 -0.3419 -0.0000 -1.1145 -0.4852 0.0000 10 F :dxx 0.0553 0.0069 -0.0291 -0.0762 0.1453 -0.0632 11 F :dyy 0.0553 0.0069 0.0291 -0.0762 0.1453 0.0632 12 F :dzz 0.0771 0.0747 0.0000 -0.0215 0.1761 -0.0000 13 F :dxx 0.1168 0.0607 -0.0220 -0.1865 0.3647 -0.0217 14 F :dyy 0.1168 0.0607 0.0220 -0.1865 0.3647 0.0217 15 F :dzz -0.0052 -0.5794 0.0000 -1.0751 -0.0438 0.0000 16 F :dxx 0.7631 -0.5194 0.1646 -1.1841 1.0114 0.1620 17 F :dyy 0.7631 -0.5194 -0.1646 -1.1841 1.0114 -0.1620 18 F :dzz 1.4046 2.3208 0.0000 0.1402 1.7795 0.0000 19 F :fxxz -0.0177 0.0287 -0.0193 -0.0261 -0.0296 0.0226 20 F :fyyz -0.0177 0.0287 0.0193 -0.0261 -0.0296 -0.0226 21 F :fzzz -0.0129 0.0585 0.0000 -0.0024 -0.0148 0.0000 22 F :fxxz -0.2938 1.2370 0.2594 -0.2738 -0.2006 -0.1966 23 F :fyyz -0.2938 1.2370 -0.2594 -0.2738 -0.2006 0.1966 24 F :fzzz -0.4055 0.8784 0.0000 -0.7942 -0.4834 -0.0000 25 F :g500 0.0184 -0.0015 -0.0203 -0.0392 0.0475 -0.0413 26 F :g500 0.0369 -0.0031 0.0000 -0.0783 0.0951 0.0000 27 F :g500 0.0413 0.0225 -0.0149 -0.0524 0.1101 -0.0485 28 F :g500 0.0184 -0.0015 0.0203 -0.0392 0.0475 0.0413 29 F :g500 0.0413 0.0225 0.0149 -0.0524 0.1101 0.0485 30 F :g500 0.0350 0.0720 0.0000 0.0465 0.0917 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591 2 F :px 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398 3 F :px -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995 4 F :px -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562 5 F :dxz -0.0075 0.0057 0.0155 -0.0001 -0.0000 0.1182 0.0157 6 F :dxz -0.0317 0.0149 0.0513 0.0233 0.0000 0.1394 0.0533 7 F :dxz -0.0163 0.0041 0.7680 -0.2180 -0.0000 -0.5735 0.0086 8 F :fxxx -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705 9 F :fxyy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705 10 F :fxzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759 11 F :fxxx 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512 12 F :fxyy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512 13 F :fxzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368 14 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056 15 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056 16 F :g500 -0.0006 0.0007 -0.0061 0.0033 -0.0000 0.0558 0.0046 Orbital 8 9 10 11 1 F :px 0.0488 0.0000 -1.5854 4.9801 2 F :px 0.7068 -0.0000 0.7586 -2.4293 3 F :px -0.7986 -0.0000 0.9859 -5.4310 4 F :px -0.0194 -0.0000 0.3755 -1.0111 5 F :dxz -0.0461 0.0000 0.0683 0.0314 6 F :dxz -0.1555 -0.0000 -1.5177 -1.1259 7 F :dxz 0.6550 0.0000 -0.2064 -0.0758 8 F :fxxx -0.0185 0.0132 -0.0647 0.0190 9 F :fxyy -0.0185 -0.0396 -0.0647 0.0190 10 F :fxzz 0.0557 -0.0000 0.1807 0.1204 11 F :fxxx 0.3017 -0.0254 -0.0539 0.5251 12 F :fxyy 0.3017 0.0761 -0.0539 0.5251 13 F :fxzz -0.5840 0.0000 -0.0670 0.5478 14 F :g500 -0.0477 -0.1276 0.3122 0.1666 15 F :g500 -0.0477 0.3827 0.3122 0.1666 16 F :g500 -0.0340 0.0000 0.0791 0.1222 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591 2 F :py 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398 3 F :py -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995 4 F :py -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562 5 F :dyz -0.0075 0.0057 0.0155 -0.0001 0.0000 0.1182 0.0157 6 F :dyz -0.0317 0.0149 0.0513 0.0233 -0.0000 0.1394 0.0533 7 F :dyz -0.0163 0.0041 0.7680 -0.2180 0.0000 -0.5735 0.0086 8 F :fxxy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705 9 F :fyyy -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705 10 F :fyzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759 11 F :fxxy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512 12 F :fyyy 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512 13 F :fyzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368 14 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056 15 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056 16 F :g500 -0.0006 0.0007 -0.0061 0.0033 0.0000 0.0558 0.0046 Orbital 8 9 10 11 1 F :py 0.0488 0.0000 -1.5854 4.9801 2 F :py 0.7068 0.0000 0.7586 -2.4293 3 F :py -0.7986 -0.0000 0.9859 -5.4310 4 F :py -0.0194 -0.0000 0.3755 -1.0111 5 F :dyz -0.0461 0.0000 0.0683 0.0314 6 F :dyz -0.1555 -0.0000 -1.5177 -1.1259 7 F :dyz 0.6550 0.0000 -0.2064 -0.0758 8 F :fxxy -0.0185 -0.0396 -0.0647 0.0190 9 F :fyyy -0.0185 0.0132 -0.0647 0.0190 10 F :fyzz 0.0557 -0.0000 0.1807 0.1204 11 F :fxxy 0.3017 0.0761 -0.0539 0.5251 12 F :fyyy 0.3017 -0.0254 -0.0539 0.5251 13 F :fyzz -0.5840 0.0000 -0.0670 0.5478 14 F :g500 -0.0477 0.3827 0.3122 0.1666 15 F :g500 -0.0477 -0.1276 0.3122 0.1666 16 F :g500 -0.0340 0.0000 0.0791 0.1222 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0125 -0.0582 0.1264 -0.0000 -0.0287 -0.1781 -0.0147 2 F :dxy 0.0494 -0.0440 0.0434 0.0000 0.1601 4.0138 0.1118 3 F :dxy 0.5950 0.3291 -0.3240 0.0000 0.0886 0.0860 -0.0022 4 F :fxyz -0.0049 -0.0387 -0.0452 0.0000 -0.2739 -0.0246 0.7791 5 F :fxyz -0.0006 0.5188 0.3932 -0.0000 0.1467 -0.0215 -0.3448 6 F :g500 -0.0118 -0.0407 0.0827 -0.1974 -0.1021 -0.5026 -0.0653 7 F :g500 -0.0118 -0.0407 0.0827 0.1974 -0.1021 -0.5026 -0.0653 8 F :g500 -0.0080 -0.0297 0.0969 -0.0000 0.3247 -0.5199 0.2027 Orbital 8 1 F :dxy -3.7855 2 F :dxy 15.3460 3 F :dxy -0.4220 4 F :fxyz -0.0185 5 F :fxyz 0.0216 6 F :g500 -1.6413 7 F :g500 -1.6413 8 F :g500 -1.6300 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7088 -0.0027 -0.0219 0.1011 0.0192 -0.0000 0.0636 2 F :s 0.0083 0.6319 -0.2853 0.2367 -0.3304 -0.0000 0.1454 3 F :s 0.0002 0.0030 0.3921 -1.4515 -0.6761 0.0000 -0.6886 4 F :s -0.0006 0.0292 -4.2466 -7.0972 10.7352 0.0000 -20.9883 5 F :s -0.0037 0.1062 -9.8427 23.2949 10.2327 -0.0000 6.2649 6 F :pz -0.0145 0.3201 -0.0643 -0.1770 0.3573 -0.0000 0.9531 7 F :pz 0.0099 -0.0012 -0.4059 -0.5170 0.9704 0.0000 -1.9817 8 F :pz 0.0017 -0.0674 5.3880 4.8914 -12.4660 -0.0000 22.7613 9 F :pz 0.0037 -0.0502 3.7226 -4.9404 -3.2275 0.0000 -0.3883 10 F :dxx -0.0006 0.0026 0.0103 -0.0382 -0.0246 -0.0016 -0.0195 11 F :dyy -0.0006 0.0026 0.0103 -0.0382 -0.0246 0.0016 -0.0195 12 F :dzz 0.0002 -0.0011 0.0004 -0.0400 0.0149 0.0000 -0.0369 13 F :dxx 0.0003 0.0023 0.0286 -0.0933 -0.0679 -0.0368 -0.0388 14 F :dyy 0.0003 0.0023 0.0286 -0.0933 -0.0679 0.0368 -0.0388 15 F :dzz -0.0027 -0.0017 -0.0455 -0.2367 0.1512 0.0000 -0.4372 16 F :dxx 0.0004 0.0088 0.2253 -1.7161 -0.2435 -0.5722 -1.6123 17 F :dyy 0.0004 0.0088 0.2253 -1.7161 -0.2435 0.5722 -1.6123 18 F :dzz 0.0007 -0.0036 -0.8778 -2.5534 2.5233 0.0000 -5.6148 19 F :fxxz -0.0003 0.0001 -0.0061 -0.0058 0.0146 -0.0051 -0.0293 20 F :fyyz -0.0003 0.0001 -0.0061 -0.0058 0.0146 0.0051 -0.0293 21 F :fzzz -0.0002 0.0006 0.0023 0.0086 -0.0070 -0.0000 0.0175 22 F :fxxz 0.0003 0.0032 -0.2469 -0.2475 0.5707 0.0514 -1.0766 23 F :fyyz 0.0003 0.0032 -0.2469 -0.2475 0.5707 -0.0514 -1.0766 24 F :fzzz 0.0005 0.0045 -0.1400 -0.1654 0.3193 0.0000 -0.6875 25 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 0.0095 -0.0015 26 F :g500 -0.0002 0.0007 0.0115 -0.0283 -0.0224 0.0000 -0.0031 27 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 0.0015 -0.0175 28 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 -0.0095 -0.0015 29 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 -0.0015 -0.0175 30 F :g500 0.0001 -0.0001 -0.0082 -0.0199 0.0218 0.0000 -0.0459 Orbital 8 9 10 11 12 1 F :s -0.2189 -0.0094 0.0000 -0.3709 -0.0218 2 F :s -1.3891 -0.0939 0.0000 -0.7224 -0.2044 3 F :s 3.3964 -0.2838 -0.0000 8.1031 -0.5883 4 F :s -6.5257 41.0034 -0.0000 -12.7279 -13.1907 5 F :s -23.9221 0.9353 0.0000 -18.4155 6.7405 6 F :pz 0.1913 0.6905 0.0000 -0.0407 0.5353 7 F :pz -0.1083 5.9030 -0.0000 0.3703 -4.7536 8 F :pz 6.0853 -53.1398 0.0000 1.1331 24.4659 9 F :pz 4.7769 -1.5200 -0.0000 3.1487 -1.1976 10 F :dxx 0.0812 -0.0165 -0.0597 0.1796 -0.0002 11 F :dyy 0.0812 -0.0165 0.0597 0.1796 -0.0002 12 F :dzz 0.0589 0.0423 -0.0000 0.1576 0.0100 13 F :dxx 0.2391 -0.0787 -0.0391 0.6075 0.0266 14 F :dyy 0.2391 -0.0787 0.0391 0.6075 0.0266 15 F :dzz 0.2678 0.8956 -0.0000 0.9158 -0.5014 16 F :dxx 2.6114 1.9032 0.5288 3.0919 -1.9482 17 F :dyy 2.6114 1.9032 -0.5288 3.0919 -1.9482 18 F :dzz 0.7021 9.4597 -0.0000 2.2253 -3.9165 19 F :fxxz -0.0022 0.0820 0.0226 0.0011 -0.0656 20 F :fyyz -0.0022 0.0820 -0.0226 0.0011 -0.0656 21 F :fzzz -0.0090 -0.0397 0.0000 -0.0169 0.0268 22 F :fxxz -0.1744 2.9052 -0.3812 0.2557 -1.3964 23 F :fyyz -0.1744 2.9052 0.3812 0.2557 -1.3964 24 F :fzzz -0.0515 2.0671 -0.0000 0.1209 -1.8966 25 F :g500 0.0358 -0.0167 -0.0396 0.0754 -0.0031 26 F :g500 0.0717 -0.0333 -0.0000 0.1509 -0.0062 27 F :g500 0.0508 0.0059 -0.0073 0.1191 -0.0067 28 F :g500 0.0358 -0.0167 0.0396 0.0754 -0.0031 29 F :g500 0.0508 0.0059 0.0073 0.1191 -0.0067 30 F :g500 0.0125 0.0872 -0.0000 0.0607 -0.0066 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574 2 F :px 0.0089 -0.5930 1.0435 -2.6235 1.2989 -0.0000 1.9726 3 F :px 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174 4 F :px 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410 5 F :dxz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299 6 F :dxz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158 7 F :dxz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418 8 F :fxxx 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640 9 F :fxyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640 10 F :fxzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538 11 F :fxxx 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139 12 F :fxyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139 13 F :fxzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306 14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144 15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144 16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921 Orbital 8 9 10 11 1 F :px -0.1949 2.3038 -0.0000 4.0329 2 F :px -0.7073 -0.3679 0.0000 -1.6048 3 F :px -1.6795 -1.6427 0.0000 -7.0668 4 F :px -0.6014 -0.0251 0.0000 -0.9062 5 F :dxz 0.3728 -0.1000 -0.0000 -0.0818 6 F :dxz 0.1024 -0.5613 0.0000 1.7866 7 F :dxz 2.4152 -1.3465 -0.0000 1.0732 8 F :fxxx -0.0174 0.0439 -0.0013 -0.0369 9 F :fxyy -0.0174 0.0439 0.0040 -0.0369 10 F :fxzz -0.0138 0.1061 -0.0000 0.1653 11 F :fxxx -0.0937 0.2779 -0.0470 0.6552 12 F :fxyy -0.0937 0.2779 0.1411 0.6552 13 F :fxzz -1.5605 1.1675 0.0000 0.1270 14 F :g500 0.2148 0.1061 0.1795 -0.2545 15 F :g500 0.2148 0.1061 -0.5385 -0.2545 16 F :g500 0.2853 -0.3997 -0.0000 -0.0398 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574 2 F :py 0.0089 -0.5930 1.0435 -2.6235 1.2989 0.0000 1.9726 3 F :py 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174 4 F :py 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410 5 F :dyz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299 6 F :dyz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158 7 F :dyz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418 8 F :fxxy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640 9 F :fyyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640 10 F :fyzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538 11 F :fxxy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139 12 F :fyyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139 13 F :fyzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306 14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144 15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144 16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921 Orbital 8 9 10 11 1 F :py -0.1949 2.3038 0.0000 4.0329 2 F :py -0.7073 -0.3679 0.0000 -1.6048 3 F :py -1.6795 -1.6427 0.0000 -7.0668 4 F :py -0.6014 -0.0251 0.0000 -0.9062 5 F :dyz 0.3728 -0.1000 -0.0000 -0.0818 6 F :dyz 0.1024 -0.5613 0.0000 1.7866 7 F :dyz 2.4152 -1.3465 -0.0000 1.0732 8 F :fxxy -0.0174 0.0439 0.0040 -0.0369 9 F :fyyy -0.0174 0.0439 -0.0013 -0.0369 10 F :fyzz -0.0138 0.1061 -0.0000 0.1653 11 F :fxxy -0.0937 0.2779 0.1411 0.6552 12 F :fyyy -0.0937 0.2779 -0.0470 0.6552 13 F :fyzz -1.5605 1.1675 0.0000 0.1270 14 F :g500 0.2148 0.1061 -0.5385 -0.2545 15 F :g500 0.2148 0.1061 0.1795 -0.2545 16 F :g500 0.2853 -0.3997 -0.0000 -0.0398 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0032 0.1195 -0.1362 -0.0000 -0.0381 0.2558 -0.1576 2 F :dxy 0.0735 0.0782 0.1027 0.0000 2.3048 -3.3299 1.5231 3 F :dxy 1.1444 -1.0575 -0.4886 0.0000 0.5714 0.3286 -0.1512 4 F :fxyz 0.0103 -0.0452 -0.0685 -0.0000 0.2540 0.4741 0.7015 5 F :fxyz -0.1027 0.7625 1.3389 0.0000 -0.9034 -0.8941 0.4215 6 F :g500 -0.0190 0.0791 -0.0816 -0.2116 -0.3341 0.4019 -0.1496 7 F :g500 -0.0190 0.0791 -0.0816 0.2116 -0.3341 0.4019 -0.1496 8 F :g500 -0.0031 0.0146 -0.1256 -0.0000 0.2664 0.7629 -0.8245 Orbital 8 1 F :dxy -3.7964 2 F :dxy 15.3147 3 F :dxy -0.4879 4 F :fxyz 0.0312 5 F :fxyz -0.0416 6 F :g500 -1.6258 7 F :g500 -1.6258 8 F :g500 -1.6342 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare092.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -26.3922 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3853 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 : -198.1856180821630744 Iter. 1: Coupled cluster CC2 energy : -198.1855832156904569 Iter. 2: Coupled cluster CC2 energy : -198.1873991428139163 Iter. 3: Coupled cluster CC2 energy : -198.1876083197521154 Iter. 4: Coupled cluster CC2 energy : -198.1875551245220777 Iter. 5: Coupled cluster CC2 energy : -198.1875526815464639 Iter. 6: Coupled cluster CC2 energy : -198.1875539625286535 Iter. 7: Coupled cluster CC2 energy : -198.1875539761287541 Iter. 8: Coupled cluster CC2 energy : -198.1875539471356831 Iter. 9: Coupled cluster CC2 energy : -198.1875539471809873 CC2 energy converged to within 0.10D-07 is -198.187553947181 Final 2-norm of the CC vector function: 1.79274670D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6589729126 Total MP2 energy: -198.1856180822 Total CC2 energy: -198.1875539472 +--------------------------------------------+ ! 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 0.7029380490 19.1279173260 2 0.7810159838 21.2525260104 3 1.1014062404 29.9707883793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.484615898223154 @@ 1 2 -197.406537963341634 @@ 1 3 -197.086147706760073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4891 % Double Excitation Contribution : 2.5109 % ||T1||/||T2|| : 6.2311 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 | | 0.696258 | | 7 7 | 1 1 | 128 | | -0.696258 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053684 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4985 % Double Excitation Contribution : 3.5015 % ||T1||/||T2|| : 5.2497 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 | | 0.684833 | | 7 7 | 1 1 | 128 | | 0.684833 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.057019 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.094500 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.057019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196467 Printed all double excitations greater than 0.037424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3313 % Double Excitation Contribution : 3.6687 % ||T1||/||T2|| : 5.1242 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 | | 0.956327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.044865 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.063912 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.063912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038308 -------------------------- 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 0.6670847282 18.1522988403 2 0.6876185818 18.7110534201 3 1.0376007649 28.2345530710 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.520469218955952 @@ 1 2 -197.499935365349614 @@ 1 3 -197.149953182253228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.4067 % / 0.4227 % ||T1||/||T2|| : 10.9351 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 | | 0.694997 | | 7 7 | 1 1 | 128 | | 0.694997 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.038440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0561 % Double Excitation Contribution (+/-): 0.2725 % / 0.6714 % ||T1||/||T2|| : 10.2441 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 | | -0.700320 | | 7 7 | 1 1 | 128 | | 0.700320 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.044028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8615 % Double Excitation Contribution (+/-): 0.3853 % / 0.7532 % ||T1||/||T2|| : 9.3187 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 | | 0.949043 | | 5 5 | 1 1 | 85 | | 0.221483 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.022166 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.030157 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.022166 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.030157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021340 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4279408540 11.6448629975 2 1.0120922732 27.5404317031 3 1.1126597367 30.2770115909 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.759613093173556 @@ 2 2 -197.175461673938145 @@ 2 3 -197.074894210460428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2834 % Double Excitation Contribution : 3.7166 % ||T1||/||T2|| : 5.0899 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 | | 0.977462 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.040778 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.075931 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039093 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041518 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.090059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6791 % Double Excitation Contribution : 3.3209 % ||T1||/||T2|| : 5.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.959355 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.081217 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.062889 | | 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.036702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2680 % Double Excitation Contribution : 3.7320 % ||T1||/||T2|| : 5.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.971937 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.065273 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.061606 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038637 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4152330917 11.2990671952 2 0.9861432834 26.8343237703 3 1.1029681449 30.0132899611 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.772320855472714 @@ 2 2 -197.201410663794519 @@ 2 3 -197.084585802321385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.4042 % / 0.8483 % ||T1||/||T2|| : 8.8793 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 | | 0.986790 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.033203 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.037778 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.040370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.3210 % / 0.6823 % ||T1||/||T2|| : 9.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.941160 | | 5 6 | 3 1 | 83 | | -0.209677 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.030051 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.023405 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.029891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.3985 % / 0.8642 % ||T1||/||T2|| : 8.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.960394 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.024760 | | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.032580 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.026054 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.030122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4279408540 11.6448629975 2 1.0120922732 27.5404317031 3 1.1126597367 30.2770115909 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.759613093173584 @@ 3 2 -197.175461673938145 @@ 3 3 -197.074894210460684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2834 % Double Excitation Contribution : 3.7166 % ||T1||/||T2|| : 5.0899 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 | | 0.977462 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039093 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041518 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.075931 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.040778 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.090059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6791 % Double Excitation Contribution : 3.3209 % ||T1||/||T2|| : 5.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.959355 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.081217 | | 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.036702 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.062889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2680 % Double Excitation Contribution : 3.7320 % ||T1||/||T2|| : 5.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.971937 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.061606 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.065273 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038637 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4152330917 11.2990671952 2 0.9861432834 26.8343237703 3 1.1029681449 30.0132899611 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.772320855472714 @@ 3 2 -197.201410663794519 @@ 3 3 -197.084585802321612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.4042 % / 0.8483 % ||T1||/||T2|| : 8.8793 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 | | 0.986790 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.037778 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.040370 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.033203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.3210 % / 0.6823 % ||T1||/||T2|| : 9.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.941160 | | 5 7 | 3 1 | 91 | | -0.209677 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.030051 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.029891 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.023405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.3985 % / 0.8642 % ||T1||/||T2|| : 8.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.960394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.026054 | | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.030122 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.024760 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.032580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7019324413 19.1005533491 2 0.7029379663 19.1279150772 3 1.2411803177 33.7742344977 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.485621505899530 @@ 4 2 -197.484615980865243 @@ 4 3 -196.946373629521304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0756 % Double Excitation Contribution : 2.9244 % ||T1||/||T2|| : 5.7615 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 | | 0.694367 | | 7 6 | 1 1 | 55 | | -0.694367 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048799 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048799 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048799 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8351 % Double Excitation Contribution : 3.1649 % ||T1||/||T2|| : 5.5314 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 | | 0.693918 | | 7 6 | 1 1 | 55 | | 0.693918 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055644 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051361 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055644 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5535 % Double Excitation Contribution : 5.4465 % ||T1||/||T2|| : 4.1666 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 | | 0.685549 | | 3 2 | 1 1 | 17 | | 0.685549 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | 0.054439 | | 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | 0.050028 | | 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | 0.050028 | | 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | 0.054439 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.050870 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.050870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046675 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6876188389 18.7110604159 2 0.7021164854 19.1055614444 3 1.2336576571 33.5695324906 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.499935108259763 @@ 4 2 -197.485437461778616 @@ 4 3 -196.953896290091222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0561 % Double Excitation Contribution (+/-): 0.2726 % / 0.6714 % ||T1||/||T2|| : 10.2441 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 | | 0.700320 | | 7 6 | 1 1 | 55 | | 0.700320 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023087 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020939 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023087 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.020939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.2836 % / 0.7524 % ||T1||/||T2|| : 9.7739 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 | | -0.701162 | | 7 6 | 1 1 | 55 | | 0.701162 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026811 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022480 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026811 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2315 % Double Excitation Contribution (+/-): 0.5056 % / 1.2629 % ||T1||/||T2|| : 7.4528 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 | | 0.697136 | | 3 2 | 1 1 | 17 | | 0.697136 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | -0.027607 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | -0.027607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026597 ******************************************************************************* -------------------------- 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 0.4702610470 12.7964540293 2 0.4909183349 13.3585674278 3 1.0531540572 28.6577796823 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.717292900165887 @@ 5 2 -197.696635612241550 @@ 5 3 -197.134399889996217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9020 % Double Excitation Contribution : 3.0980 % ||T1||/||T2|| : 5.5928 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 | | -0.694511 | | 3 7 | 1 1 | 129 | | 0.694511 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041248 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.038361 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057739 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038361 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041248 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5968 % Double Excitation Contribution : 3.4032 % ||T1||/||T2|| : 5.3277 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 | | 0.693825 | | 3 7 | 1 1 | 129 | | 0.693825 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.046893 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.038935 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.058801 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038935 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046893 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.058801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7898 % Double Excitation Contribution : 4.2102 % ||T1||/||T2|| : 4.7699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.962088 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.046133 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.074102 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.074102 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041037 ******************************************************************************* -------------------------- 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 0.4428488019 12.0505288946 2 0.4612516168 12.5512949610 3 1.0294335845 28.0123127864 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.744705145313020 @@ 5 2 -197.726302330426762 @@ 5 3 -197.158120362681956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0533 % Double Excitation Contribution (+/-): 0.3277 % / 0.6191 % ||T1||/||T2|| : 10.2287 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 | | 0.698965 | | 3 7 | 1 1 | 129 | | 0.698965 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.019784 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.020183 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023684 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.020183 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023684 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.019784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.3141 % / 0.7134 % ||T1||/||T2|| : 9.8146 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 | | 0.701172 | | 3 7 | 1 1 | 129 | | -0.701172 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023052 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024176 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023052 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.4821 % / 0.8830 % ||T1||/||T2|| : 8.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.217816 | | 5 1 | 1 2 | 29 | | 0.953071 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.030553 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.035703 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.030553 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.035703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 ******************************************************************************* -------------------------- 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 0.4284708379 11.6592845923 2 0.5782205860 15.7341825240 3 1.1748092515 31.9681859152 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.759083109300235 @@ 6 2 -197.609333361171309 @@ 6 3 -197.012744695710978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9369 % Double Excitation Contribution : 3.0631 % ||T1||/||T2|| : 5.6256 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 | | 0.964345 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.071675 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058720 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.038020 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.035202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5634 % Double Excitation Contribution : 3.4366 % ||T1||/||T2|| : 5.3008 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 | | 0.961919 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.079308 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.067471 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution : 2.7427 % ||T1||/||T2|| : 5.9548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.647913 | | 4 7 | 1 1 | 109 | | -0.647913 | | 5 2 | 1 1 | 31 | | -0.325312 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 1 1 | 4 3 | 290 | 0.010287 | | 5 2 1 1 | 27 3 1 1 | 27 3 | 313 | 0.008284 | | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.007953 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.007768 | | 5 2 1 1 | 27 12 1 2 | 27 27 | 3745 | -0.012829 | | 5 2 1 1 | 24 12 2 2 | 52 27 | 3770 | -0.012829 | | 6 2 2 1 | 12 4 1 1 | 68 4 | 497 | 0.008125 | | 7 2 3 1 | 10 10 1 2 | 81 25 | 3513 | -0.007512 | | 7 2 3 1 | 4 12 1 2 | 75 27 | 3793 | -0.010648 | | 1 2 5 1 | 7 4 1 1 | 93 4 | 522 | 0.008125 | | 1 2 5 1 | 22 9 1 2 | 108 24 | 3397 | 0.007669 | | 1 2 5 1 | 20 10 1 2 | 106 25 | 3538 | -0.007512 | | 2 2 6 1 | 9 2 1 1 | 122 2 | 265 | 0.010287 | | 3 2 7 1 | 5 9 1 2 | 133 24 | 3422 | 0.007669 | | 3 2 7 1 | 1 10 1 2 | 129 25 | 3561 | -0.007154 | | 6 1 2 2 | 11 17 1 1 | 67 47 | 6645 | -0.009082 | | 1 1 5 2 | 8 16 1 1 | 94 46 | 6529 | -0.015989 | | 1 1 5 2 | 6 17 1 1 | 92 47 | 6670 | -0.007280 | | 2 1 6 2 | 6 16 1 1 | 119 46 | 6554 | -0.012958 | | 2 1 6 2 | 2 17 1 1 | 115 47 | 6693 | -0.006695 | | 3 1 7 2 | 14 16 1 1 | 142 46 | 6577 | -0.017709 | | 5 4 1 3 | 23 2 1 1 | 23 59 | 8317 | -0.011983 | | 2 4 6 3 | 5 1 1 1 | 118 58 | 8269 | -0.011409 | | 2 4 6 3 | 3 2 1 1 | 116 59 | 8410 | -0.008311 | | 3 4 7 3 | 15 1 1 1 | 143 58 | 8294 | -0.014439 | | 5 6 1 5 | 24 6 1 1 | 24 71 | 10034 | 0.014583 | | 5 6 1 5 | 19 6 2 1 | 47 71 | 10057 | 0.014752 | | 5 6 1 5 | 21 8 1 1 | 21 73 | 10317 | -0.007765 | | 5 6 1 5 | 6 9 2 1 | 34 74 | 10473 | 0.007352 | | 6 6 2 5 | 3 9 1 1 | 59 74 | 10498 | 0.007352 | | 7 6 3 5 | 1 7 1 1 | 72 72 | 10225 | -0.007331 | | 1 6 5 5 | 2 7 1 1 | 88 72 | 10241 | -0.009628 | | 3 6 7 5 | 14 5 1 1 | 142 70 | 10009 | 0.014583 | | 3 6 7 5 | 11 7 1 1 | 139 72 | 10292 | 0.007582 | | 5 5 1 6 | 10 13 1 1 | 10 93 | 13166 | 0.007343 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.031583 | | 5 5 1 6 | 6 14 1 1 | 6 94 | 13305 | -0.010653 | | 5 5 1 6 | 9 14 1 1 | 9 94 | 13308 | -0.010387 | | 5 5 1 6 | 6 14 2 1 | 34 94 | 13333 | 0.009754 | | 5 5 1 6 | 20 16 1 1 | 20 96 | 13605 | -0.008404 | | 5 5 1 6 | 17 16 2 1 | 45 96 | 13630 | -0.007036 | | 5 5 1 6 | 9 25 1 1 | 9 105 | 14881 | 0.010426 | | 5 5 1 6 | 6 25 2 1 | 34 105 | 14906 | 0.014300 | | 5 5 1 6 | 7 26 1 1 | 7 106 | 15022 | -0.012592 | | 5 5 1 6 | 2 26 2 1 | 30 106 | 15045 | -0.009678 | | 5 5 1 6 | 5 26 2 1 | 33 106 | 15048 | -0.009687 | | 5 5 1 6 | 3 27 1 1 | 3 107 | 15161 | 0.010125 | | 5 5 1 6 | 16 28 2 1 | 44 108 | 15345 | -0.007011 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.019694 | | 6 5 2 6 | 2 26 1 1 | 58 106 | 15073 | 0.010321 | | 6 5 2 6 | 13 28 1 1 | 69 108 | 15370 | -0.008379 | | 7 5 3 6 | 3 14 1 1 | 74 94 | 13373 | 0.019920 | | 7 5 3 6 | 1 15 1 1 | 72 95 | 13514 | -0.007206 | | 7 5 3 6 | 14 25 1 1 | 85 105 | 14957 | 0.006646 | | 1 5 5 6 | 15 13 1 1 | 101 93 | 13257 | -0.012388 | | 1 5 5 6 | 13 14 1 1 | 99 94 | 13398 | 0.014797 | | 1 5 5 6 | 12 26 1 1 | 98 106 | 15113 | 0.014890 | | 1 5 5 6 | 10 27 1 1 | 96 107 | 15254 | 0.007247 | | 2 5 6 6 | 15 12 1 1 | 128 92 | 13141 | 0.011216 | | 2 5 6 6 | 13 13 1 1 | 126 93 | 13282 | -0.010157 | | 2 5 6 6 | 9 14 1 1 | 122 94 | 13421 | 0.012603 | | 2 5 6 6 | 12 25 1 1 | 125 105 | 14997 | -0.010360 | | 2 5 6 6 | 10 26 1 1 | 123 106 | 15138 | 0.020014 | | 6 1 1 1 | 8 11 2 2 | 23 38 | 20903 | 0.015894 | | 6 1 1 1 | 9 11 2 2 | 24 38 | 20904 | 0.006884 | | 5 1 2 1 | 8 11 1 2 | 38 38 | 20918 | 0.013431 | | 5 1 2 1 | 23 11 1 2 | 53 38 | 20933 | 0.013818 | | 5 1 2 1 | 25 11 1 2 | 55 38 | 20935 | 0.009756 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.031051 | | 1 1 6 1 | 1 11 1 2 | 82 38 | 20962 | -0.012656 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.027279 | | 1 1 6 1 | 16 11 1 2 | 97 38 | 20977 | -0.011247 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.012192 | | 4 1 7 1 | 5 10 1 2 | 113 37 | 20877 | -0.010242 | | 4 1 7 1 | 8 10 1 2 | 116 37 | 20880 | 0.008502 | | 1 3 6 3 | 8 13 1 1 | 89 82 | 26073 | -0.008899 | | 1 3 6 3 | 23 13 1 1 | 104 82 | 26088 | -0.008377 | | 6 5 1 5 | 9 19 1 1 | 9 103 | 28429 | 0.015064 | | 6 5 1 5 | 11 19 1 1 | 11 103 | 28431 | 0.014502 | | 6 5 1 5 | 9 19 2 1 | 24 103 | 28444 | 0.013233 | | 6 5 1 5 | 11 19 2 1 | 26 103 | 28446 | 0.013409 | | 5 5 2 5 | 10 19 1 1 | 40 103 | 28460 | 0.009813 | | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.026797 | | 2 5 5 5 | 2 19 1 1 | 68 103 | 28488 | -0.013216 | | 2 5 5 5 | 3 19 1 1 | 69 103 | 28489 | 0.011959 | | 1 5 6 5 | 17 18 1 1 | 98 102 | 28402 | 0.018219 | | 1 5 6 5 | 19 18 1 1 | 100 102 | 28404 | -0.007979 | | 1 5 6 5 | 21 18 1 1 | 102 102 | 28406 | 0.009725 | | 1 5 6 5 | 1 19 1 1 | 82 103 | 28502 | -0.022182 | | 1 5 6 5 | 2 19 1 1 | 83 103 | 28503 | -0.010894 | | 1 5 6 5 | 3 19 1 1 | 84 103 | 28504 | 0.010158 | | 6 7 1 7 | 6 7 2 1 | 21 134 | 32037 | -0.020992 | | 6 7 1 7 | 7 7 2 1 | 22 134 | 32038 | -0.010815 | | 6 7 1 7 | 8 7 2 1 | 23 134 | 32039 | 0.010091 | | 5 7 2 7 | 22 6 1 1 | 52 133 | 31952 | 0.018219 | | 5 7 2 7 | 26 6 1 1 | 56 133 | 31956 | 0.009725 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | -0.027987 | | 5 7 2 7 | 7 7 1 1 | 37 134 | 32053 | -0.013296 | | 5 7 2 7 | 8 7 1 1 | 38 134 | 32054 | 0.012027 | | 2 7 5 7 | 13 6 1 1 | 79 133 | 31979 | 0.012780 | | 2 7 5 7 | 15 6 1 1 | 81 133 | 31981 | 0.013385 | | 1 7 6 7 | 13 6 1 1 | 94 133 | 31994 | 0.015517 | | 1 7 6 7 | 15 6 1 1 | 96 133 | 31996 | 0.014525 | | 4 7 7 7 | 2 6 1 1 | 110 133 | 32010 | 0.009813 | | 4 7 6 6 | 4 5 1 1 | 85 59 | 39873 | -0.007979 | | 6 1 3 3 | 10 27 1 1 | 41 65 | 48221 | -0.007582 | | 4 1 5 3 | 6 27 1 1 | 52 65 | 48232 | -0.007765 | | 3 1 6 3 | 7 26 1 1 | 61 64 | 48157 | -0.007331 | | 2 1 7 3 | 6 26 1 1 | 75 64 | 48171 | -0.009628 | | 7 7 2 5 | 1 15 1 1 | 17 80 | 49457 | -0.007206 | | 3 7 6 5 | 15 13 1 1 | 69 78 | 49341 | 0.007856 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | 0.011937 | | 6 5 3 7 | 4 11 1 1 | 35 99 | 51071 | 0.007762 | | 2 5 7 7 | 8 12 1 1 | 77 100 | 51197 | -0.007247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.006624 ******************************************************************************* -------------------------- 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 0.4131084988 11.2412540815 2 0.5754580126 15.6590090773 3 1.1299037609 30.7462453592 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.774445448372148 @@ 6 2 -197.612095934591252 @@ 6 3 -197.057650186241915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0006 % Double Excitation Contribution (+/-): 0.3170 % / 0.6823 % ||T1||/||T2|| : 9.9531 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 | | 0.977696 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032021 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.025223 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8326 % Double Excitation Contribution (+/-): 0.3664 % / 0.8010 % ||T1||/||T2|| : 9.2010 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 | | 0.977391 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.037490 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.030461 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.034099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3048 % Double Excitation Contribution (+/-): 0.2207 % / 0.4745 % ||T1||/||T2|| : 11.9521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.699775 | | 4 7 | 1 1 | 109 | | -0.699775 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.005602 | | 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003474 | | 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.006840 | | 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.006840 | | 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.004283 | | 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | 0.003474 | | 7 2 3 1 | 10 10 1 2 | 81 25 | (-) 3513 | -0.003936 | | 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.004283 | | 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003834 | | 1 2 5 1 | 20 10 1 2 | 106 25 | (-) 3538 | -0.003936 | | 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.005602 | | 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003834 | | 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004413 | | 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007687 | | 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | -0.003539 | | 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.006174 | | 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003488 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.005265 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.006071 | | 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004362 | | 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.007584 | | 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005998 | | 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004304 | | 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003744 | | 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003744 | | 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003971 | | 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.006112 | | 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005398 | | 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005998 | | 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004795 | | 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.004742 | | 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004106 | | 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004256 | | 5 5 1 6 | 10 13 1 1 | 10 93 | (-) 13166 | 0.003848 | | 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | -0.004283 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | 0.004533 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | 0.004698 | | 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003869 | | 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004593 | | 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003764 | | 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004963 | | 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | -0.005168 | | 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | -0.004664 | | 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | -0.003706 | | 5 5 1 6 | 16 28 2 1 | 44 108 | (+) 15345 | -0.003530 | | 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003778 | | 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.003758 | | 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | 0.004249 | | 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.003875 | | 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004607 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.005836 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.005124 | | 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003768 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007594 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003730 | | 2 5 6 6 | 15 12 1 1 | 128 92 | (-) 13141 | 0.004070 | | 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | -0.004728 | | 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.003649 | | 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004532 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | -0.005332 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.004772 | | 6 1 1 1 | 9 12 2 2 | 24 39 | (+) 21020 | -0.003764 | | 6 1 1 1 | 8 13 2 2 | 23 40 | (+) 21135 | -0.003694 | | 5 1 2 1 | 20 13 1 2 | 50 40 | (+) 21162 | 0.005137 | | 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006880 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.003895 | | 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.008579 | | 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.007726 | | 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.006928 | | 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.007088 | | 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.004840 | | 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004817 | | 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003454 | | 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003572 | | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.014690 | | 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005550 | | 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.003721 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.006218 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.009049 | | 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005143 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.009977 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011534 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004573 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.005010 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.003971 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004376 | | 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011692 | | 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.005031 | | 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004406 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.006218 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.009049 | | 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004253 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | 0.003572 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005143 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.014533 | | 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005529 | | 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003690 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.004579 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.007408 | | 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.007164 | | 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.008099 | | 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | 0.005867 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.007650 | | 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.004840 | | 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.004817 | | 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003454 | | 7 3 1 2 | 5 14 1 1 | 5 30 | (+) 36429 | 0.005137 | | 8 3 2 2 | 7 13 1 1 | 37 29 | (+) 36345 | -0.003764 | | 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006880 | | 1 3 7 2 | 24 13 1 1 | 113 29 | (+) 36421 | -0.003694 | | 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.009977 | | 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.004573 | | 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.003971 | | 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.004369 | | 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | 0.005301 | | 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007607 | | 1 7 7 6 | 23 5 1 1 | 112 59 | (+) 39900 | 0.003533 | | 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004253 | | 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.005265 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.006116 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005398 | | 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004106 | | 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004795 | | 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.004742 | | 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004304 | | 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004256 | | 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | 0.003971 | | 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.006112 | | 8 7 1 5 | 5 11 1 1 | 5 76 | (+) 49109 | -0.003986 | | 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | 0.004533 | | 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003869 | | 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003406 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.004031 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.004055 | | 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004532 | | 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.003335 ******************************************************************************* -------------------------- 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 0.4284708379 11.6592845923 2 0.5782205860 15.7341825240 3 1.1748092515 31.9681859152 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.759083109300263 @@ 7 2 -197.609333361171309 @@ 7 3 -197.012744695710978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9369 % Double Excitation Contribution : 3.0631 % ||T1||/||T2|| : 5.6256 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 | | 0.964345 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.038020 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.071675 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.035202 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5634 % Double Excitation Contribution : 3.4366 % ||T1||/||T2|| : 5.3008 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 | | 0.961919 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.067471 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.079308 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution : 2.7427 % ||T1||/||T2|| : 5.9548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.647913 | | 4 6 | 1 1 | 82 | | -0.647913 | | 5 3 | 1 1 | 39 | | -0.325312 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 3 2 1 | 35 3 | 321 | 0.008284 | | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.007953 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.007768 | | 5 3 1 1 | 25 12 1 2 | 25 27 | 3743 | -0.012829 | | 5 3 1 1 | 7 12 2 2 | 35 27 | 3753 | 0.012829 | | 6 3 2 1 | 10 4 1 1 | 66 4 | 495 | 0.008125 | | 7 3 3 1 | 5 4 1 1 | 76 4 | 505 | -0.008125 | | 7 3 3 1 | 8 10 1 2 | 79 25 | 3511 | -0.007512 | | 7 3 3 1 | 12 12 1 2 | 83 27 | 3801 | -0.010648 | | 1 3 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.007669 | | 1 3 5 1 | 3 10 1 2 | 89 25 | 3521 | 0.007512 | | 2 3 6 1 | 7 2 1 1 | 120 2 | 263 | 0.010287 | | 2 3 6 1 | 3 9 1 2 | 116 24 | 3405 | -0.007669 | | 3 3 7 1 | 2 2 1 1 | 130 2 | 273 | -0.010287 | | 3 3 7 1 | 9 10 1 2 | 137 25 | 3569 | -0.007154 | | 5 1 1 3 | 7 9 1 1 | 7 47 | 6585 | -0.011983 | | 5 1 1 3 | 3 21 2 1 | 31 59 | 8325 | -0.017709 | | 5 1 1 3 | 4 22 1 1 | 4 60 | 8441 | -0.006695 | | 6 1 2 3 | 9 9 1 1 | 65 47 | 6643 | -0.008311 | | 1 1 5 3 | 6 8 1 1 | 92 46 | 6527 | -0.014439 | | 1 1 5 3 | 16 8 1 1 | 102 46 | 6537 | 0.011409 | | 1 1 5 3 | 3 21 1 1 | 89 59 | 8383 | -0.007280 | | 1 1 5 3 | 13 21 1 1 | 99 59 | 8393 | 0.009082 | | 2 1 6 3 | 3 20 1 1 | 116 58 | 8267 | -0.012958 | | 2 1 6 3 | 13 20 1 1 | 126 58 | 8277 | 0.015989 | | 5 7 1 5 | 7 6 1 1 | 7 71 | 10017 | -0.014583 | | 5 7 1 5 | 27 6 2 1 | 55 71 | 10065 | 0.014752 | | 5 7 1 5 | 4 8 1 1 | 4 73 | 10300 | 0.007582 | | 5 7 1 5 | 4 9 2 1 | 32 74 | 10471 | 0.007352 | | 5 7 1 5 | 14 9 2 1 | 42 74 | 10481 | -0.007352 | | 7 7 3 5 | 1 7 1 1 | 72 72 | 10225 | 0.007331 | | 1 7 5 5 | 10 7 1 1 | 96 72 | 10249 | -0.009628 | | 3 7 7 5 | 12 5 1 1 | 140 70 | 10007 | 0.014583 | | 3 7 7 5 | 8 7 1 1 | 136 72 | 10289 | 0.007765 | | 5 5 1 7 | 5 5 2 1 | 33 93 | 13189 | 0.006646 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.019694 | | 5 5 1 7 | 6 6 1 1 | 6 94 | 13305 | 0.010321 | | 5 5 1 7 | 14 6 1 1 | 14 94 | 13313 | -0.009678 | | 5 5 1 7 | 17 6 1 1 | 17 94 | 13316 | 0.009687 | | 5 5 1 7 | 17 7 2 1 | 45 95 | 13487 | 0.007247 | | 5 5 1 7 | 18 8 1 1 | 18 96 | 13603 | -0.008379 | | 5 5 1 7 | 28 8 1 1 | 28 96 | 13613 | 0.007011 | | 5 5 1 7 | 7 17 1 1 | 7 105 | 14879 | 0.007343 | | 5 5 1 7 | 17 17 1 1 | 17 105 | 14889 | -0.011216 | | 5 5 1 7 | 2 18 2 1 | 30 106 | 15045 | 0.009754 | | 5 5 1 7 | 10 18 2 1 | 38 106 | 15053 | -0.010653 | | 5 5 1 7 | 13 18 2 1 | 41 106 | 15056 | 0.010387 | | 5 5 1 7 | 11 19 1 1 | 11 107 | 15169 | 0.012603 | | 5 5 1 7 | 14 20 2 1 | 42 108 | 15343 | -0.007036 | | 5 5 1 7 | 24 20 2 1 | 52 108 | 15353 | 0.008404 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.031583 | | 6 5 2 7 | 13 19 1 1 | 69 107 | 15227 | -0.007206 | | 7 5 3 7 | 1 6 1 1 | 72 94 | 13371 | 0.020014 | | 7 5 3 7 | 11 6 1 1 | 82 94 | 13381 | -0.014890 | | 1 5 5 7 | 13 5 1 1 | 99 93 | 13255 | -0.012592 | | 1 5 5 7 | 23 5 1 1 | 109 93 | 13265 | 0.010360 | | 1 5 5 7 | 10 18 1 1 | 96 106 | 15111 | 0.014797 | | 1 5 5 7 | 20 18 1 1 | 106 106 | 15121 | -0.019920 | | 2 5 6 7 | 13 4 1 1 | 126 92 | 13139 | 0.014300 | | 2 5 6 7 | 10 17 1 1 | 123 105 | 14995 | -0.010157 | | 3 5 7 7 | 8 4 1 1 | 136 92 | 13149 | -0.010426 | | 3 5 7 7 | 2 6 1 1 | 130 94 | 13429 | 0.010125 | | 3 5 7 7 | 5 17 1 1 | 133 105 | 15005 | 0.012388 | | 5 6 2 7 | 3 10 1 1 | 33 79 | 25669 | -0.007979 | | 7 1 1 1 | 14 21 1 2 | 14 48 | 31798 | 0.015894 | | 7 1 1 1 | 15 21 1 2 | 15 48 | 31799 | 0.006884 | | 7 1 1 1 | 14 21 2 2 | 29 48 | 31813 | 0.013818 | | 8 1 2 1 | 1 21 1 2 | 31 48 | 31815 | 0.009756 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.027279 | | 5 1 3 1 | 20 21 1 2 | 58 48 | 31842 | -0.011247 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.031051 | | 3 1 5 1 | 7 21 1 2 | 73 48 | 31857 | -0.012656 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.012192 | | 4 1 6 1 | 8 20 1 2 | 89 47 | 31757 | -0.010242 | | 1 1 7 1 | 3 20 1 2 | 92 47 | 31760 | 0.008502 | | 1 1 7 1 | 26 20 1 2 | 115 47 | 31783 | 0.013431 | | 4 3 6 3 | 8 13 1 1 | 89 82 | 35817 | -0.008377 | | 1 3 7 3 | 15 13 1 1 | 104 82 | 35832 | -0.008899 | | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.027987 | | 7 5 1 5 | 1 17 2 1 | 16 101 | 37948 | -0.013296 | | 7 5 1 5 | 2 17 2 1 | 17 101 | 37949 | 0.012027 | | 7 5 1 5 | 15 17 2 1 | 30 101 | 37962 | -0.020992 | | 8 5 2 5 | 1 17 1 1 | 31 101 | 37963 | -0.010815 | | 8 5 2 5 | 2 17 1 1 | 32 101 | 37964 | 0.010091 | | 5 5 3 5 | 8 16 1 1 | 46 100 | 37862 | 0.018219 | | 5 5 3 5 | 12 16 1 1 | 50 100 | 37866 | 0.009725 | | 3 5 5 5 | 7 16 1 1 | 73 100 | 37889 | 0.015517 | | 3 5 5 5 | 9 16 1 1 | 75 100 | 37891 | 0.014525 | | 3 5 5 5 | 8 28 1 1 | 74 112 | 39282 | -0.018219 | | 3 5 5 5 | 10 28 1 1 | 76 112 | 39284 | -0.007979 | | 3 5 5 5 | 12 28 1 1 | 78 112 | 39286 | -0.009725 | | 4 5 6 5 | 7 16 1 1 | 88 100 | 37904 | 0.012780 | | 1 5 7 5 | 1 16 1 1 | 90 100 | 37906 | 0.013385 | | 1 5 7 5 | 15 16 1 1 | 104 100 | 37920 | 0.009813 | | 1 5 7 5 | 12 28 1 1 | 101 112 | 39309 | -0.013233 | | 1 5 7 5 | 14 28 1 1 | 103 112 | 39311 | -0.013409 | | 1 5 7 5 | 27 28 1 1 | 116 112 | 39324 | -0.015064 | | 7 6 1 6 | 2 1 1 1 | 2 113 | 39326 | -0.014502 | | 7 6 1 6 | 1 1 2 1 | 16 113 | 39340 | -0.009813 | | 5 6 3 6 | 5 1 1 1 | 43 113 | 39367 | 0.022182 | | 5 6 3 6 | 6 1 1 1 | 44 113 | 39368 | 0.010894 | | 5 6 3 6 | 7 1 1 1 | 45 113 | 39369 | -0.010158 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.026797 | | 5 6 3 6 | 21 1 1 1 | 59 113 | 39383 | 0.013216 | | 5 6 3 6 | 22 1 1 1 | 60 113 | 39384 | -0.011959 | | 7 4 2 3 | 2 8 1 1 | 18 65 | 48198 | -0.009628 | | 6 4 3 3 | 13 8 1 1 | 44 65 | 48224 | 0.007765 | | 3 4 6 3 | 7 7 1 1 | 61 64 | 48157 | -0.007331 | | 3 4 6 3 | 15 8 1 1 | 69 65 | 48249 | -0.007582 | | 8 6 1 5 | 2 14 1 1 | 2 79 | 49358 | 0.007762 | | 8 6 1 5 | 1 15 2 1 | 9 80 | 49449 | 0.007247 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.011937 | | 6 5 3 6 | 6 19 1 1 | 37 99 | 51073 | -0.007856 | | 3 5 6 6 | 15 20 1 1 | 69 100 | 51189 | 0.007206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.006624 ******************************************************************************* -------------------------- 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 0.4131084988 11.2412540815 2 0.5754580126 15.6590090773 3 1.1299037609 30.7462453592 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.774445448372148 @@ 7 2 -197.612095934591252 @@ 7 3 -197.057650186241915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0006 % Double Excitation Contribution (+/-): 0.3170 % / 0.6823 % ||T1||/||T2|| : 9.9531 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 | | 0.977696 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.025223 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032021 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8326 % Double Excitation Contribution (+/-): 0.3664 % / 0.8010 % ||T1||/||T2|| : 9.2010 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 | | 0.977391 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.030461 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.034099 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.037490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3048 % Double Excitation Contribution (+/-): 0.2207 % / 0.4745 % ||T1||/||T2|| : 11.9521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.699775 | | 4 6 | 1 1 | 82 | | -0.699775 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003474 | | 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | -0.003474 | | 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.006840 | | 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.006840 | | 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.004283 | | 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.004283 | | 7 3 3 1 | 8 10 1 2 | 79 25 | (-) 3511 | -0.003936 | | 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003834 | | 1 3 5 1 | 3 10 1 2 | 89 25 | (-) 3521 | 0.003936 | | 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.005602 | | 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003834 | | 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.005602 | | 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004362 | | 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | 0.003488 | | 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007584 | | 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.006071 | | 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003539 | | 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004413 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.005265 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.006174 | | 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.007687 | | 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005998 | | 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004795 | | 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.004742 | | 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004106 | | 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004256 | | 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003744 | | 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003744 | | 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.003971 | | 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005398 | | 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.006112 | | 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005998 | | 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004304 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004031 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.003758 | | 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | 0.004249 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.004533 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.004664 | | 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003875 | | 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004607 | | 5 5 1 7 | 28 8 1 1 | 28 96 | (+) 13613 | 0.003530 | | 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003778 | | 5 5 1 7 | 7 17 1 1 | 7 105 | (-) 14879 | 0.003848 | | 5 5 1 7 | 17 17 1 1 | 17 105 | (-) 14889 | -0.004070 | | 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.004698 | | 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | 0.004283 | | 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.003649 | | 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003764 | | 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004593 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007594 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | -0.003730 | | 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003869 | | 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.005168 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | 0.005332 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | 0.004772 | | 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004532 | | 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003768 | | 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.003706 | | 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.004728 | | 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004963 | | 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003406 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | 0.005836 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.005124 | | 6 3 1 2 | 6 8 2 1 | 21 24 | (+) 19277 | -0.003694 | | 6 3 1 2 | 14 8 2 1 | 29 24 | (+) 19285 | 0.005137 | | 8 3 3 2 | 3 7 1 1 | 61 23 | (+) 19201 | -0.003764 | | 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006880 | | 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004253 | | 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.009977 | | 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.004573 | | 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003971 | | 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.004369 | | 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | 0.005301 | | 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007607 | | 5 6 2 7 | 15 10 1 1 | 45 79 | (+) 25681 | 0.003533 | | 7 1 1 1 | 11 23 2 2 | 26 50 | (+) 32042 | -0.005137 | | 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006880 | | 1 1 7 1 | 27 21 1 2 | 116 48 | (+) 31900 | 0.003764 | | 1 1 7 1 | 26 22 1 2 | 115 49 | (+) 32015 | 0.003694 | | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.014533 | | 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005529 | | 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003690 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.009977 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011692 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004573 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.005031 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003971 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004406 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.006218 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.009049 | | 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004253 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003572 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005143 | | 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.008099 | | 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.005867 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.007650 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.006218 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.009049 | | 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005143 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | 0.004579 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.007408 | | 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.007164 | | 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.004840 | | 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004817 | | 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003454 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.003895 | | 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.006928 | | 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.007088 | | 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.008579 | | 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.007726 | | 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | 0.004840 | | 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.004817 | | 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003454 | | 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | 0.003572 | | 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011534 | | 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.005010 | | 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004376 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.014690 | | 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.005550 | | 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003721 | | 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005265 | | 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004795 | | 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.004742 | | 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004304 | | 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004256 | | 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.003971 | | 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004106 | | 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.006112 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.006116 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005398 | | 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.004533 | | 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003875 | | 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004532 | | 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003869 | | 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.004055 | | 3 5 6 6 | 3 16 1 1 | 57 96 | (+) 50841 | 0.003986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.003335 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4702623520 12.7964895390 2 0.4748676861 12.9218070564 3 1.4748741467 40.1333670681 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.717291595207399 @@ 8 2 -197.712686261044382 @@ 8 3 -196.712679800446949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9019 % Double Excitation Contribution : 3.0981 % ||T1||/||T2|| : 5.5927 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 | | 0.694513 | | 3 6 | 1 1 | 55 | | 0.694509 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051441 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.047553 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051441 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.047553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9839 % Double Excitation Contribution : 3.0161 % ||T1||/||T2|| : 5.6706 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 | | 0.694718 | | 3 6 | 1 1 | 55 | | -0.694714 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051487 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045475 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051486 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.045475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5139 % Double Excitation Contribution : 5.4861 % ||T1||/||T2|| : 4.1506 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 | | 0.684764 | | 7 2 | 1 1 | 17 | | 0.684777 | +-----------------------------------------------------------------------------+ | 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.048094 | | 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.048093 | | 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | 0.058504 | | 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | 0.053710 | | 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | 0.053710 | | 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | 0.058503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046845 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4612514885 12.5512914722 2 0.4762591520 12.9596707692 3 1.4668897750 39.9161012603 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.726302458634791 @@ 8 2 -197.711294795157215 @@ 8 3 -196.720664172214242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.3141 % / 0.7134 % ||T1||/||T2|| : 9.8146 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 | | 0.701172 | | 3 6 | 1 1 | 55 | | 0.701172 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024594 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.022635 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024594 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9091 % Double Excitation Contribution (+/-): 0.3321 % / 0.7588 % ||T1||/||T2|| : 9.5221 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 | | 0.701623 | | 3 6 | 1 1 | 55 | | -0.701623 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024963 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024055 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024963 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2083 % Double Excitation Contribution (+/-): 0.5054 % / 1.2863 % ||T1||/||T2|| : 7.4035 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 | | 0.696622 | | 7 2 | 1 1 | 17 | | 0.696622 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | -0.008529 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | -0.008529 | | 1 4 5 1 | 19 3 1 1 | 105 3 | (-) 391 | -0.006134 | | 2 4 6 1 | 7 3 1 1 | 120 3 | (-) 406 | -0.006134 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | 0.009283 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | 0.007310 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | 0.009283 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | 0.007310 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.011131 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.011237 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.011131 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.011237 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.008423 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.007909 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.008423 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.007909 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.006293 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | -0.006293 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | -0.010722 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | 0.014022 | | 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | 0.010720 | | 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | 0.010720 | | 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | 0.014022 | | 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005698 | | 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.007120 | | 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.007120 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014077 | | 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007463 | | 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005698 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.012201 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.015350 | | 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.006138 | | 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.006138 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.012201 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.015350 | | 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | 0.012157 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.009527 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.010909 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | 0.010439 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | 0.010517 | | 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.024171 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.019540 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.019079 | | 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.012837 | | 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.006318 | | 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | 0.010517 | | 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | 0.012157 | | 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.006318 | | 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.019079 | | 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.024171 | | 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.010909 | | 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.012837 | | 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | 0.005555 | | 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.008001 | | 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | 0.005369 | | 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | 0.005555 | | 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.008001 | | 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | 0.005369 | | 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010386 | | 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | 0.008063 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014077 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.013334 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007463 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006452 | | 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.014641 | | 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | 0.006203 | | 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006592 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.010527 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.011902 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | 0.006071 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | -0.008037 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.007047 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007484 | | 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | -0.026271 | | 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.011229 | | 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010386 | | 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | 0.008063 | | 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | -0.023838 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.012068 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.009887 | | 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.014641 | | 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | 0.006203 | | 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006592 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.010527 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.011902 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | 0.006071 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | -0.008037 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.007047 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007484 | | 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | -0.023838 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.012068 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.009887 | | 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.013334 | | 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006452 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | 0.010722 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | -0.026271 | | 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.011229 | | 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.009527 | | 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | -0.010439 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.005817 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.019540 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.005792 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.005817 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.005792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.005354 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 : -198.1875539471809873 Iter. 1: Coupled cluster CCSD energy : -198.1836569881265291 Iter. 2: Coupled cluster CCSD energy : -198.1877778639757537 Iter. 3: Coupled cluster CCSD energy : -198.1883438676078413 Iter. 4: Coupled cluster CCSD energy : -198.1883057688791610 Iter. 5: Coupled cluster CCSD energy : -198.1883167331898505 Iter. 6: Coupled cluster CCSD energy : -198.1883160652550657 Iter. 7: Coupled cluster CCSD energy : -198.1883157706983241 Iter. 8: Coupled cluster CCSD energy : -198.1883157328863092 Iter. 9: Coupled cluster CCSD energy : -198.1883157176478107 Iter. 10: Coupled cluster CCSD energy : -198.1883157147150598 CCSD energy converged to within 0.10D-07 is -198.188315714715 Final 2-norm of the CC vector function: 1.62955314D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6589729126 Total RSTAR energy: -198.1875539472 Total CCSD energy: -198.1883157147 +--------------------------------------------+ ! 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 0.7065989116 19.2275344660 2 0.7956869019 21.6517419990 3 1.1090348722 30.1783740090 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.481716803110430 @@ 1 2 -197.392628812795749 @@ 1 3 -197.079280842541124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4563 % Double Excitation Contribution : 2.5437 % ||T1||/||T2|| : 6.1898 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 | | 0.695782 | | 7 7 | 1 1 | 128 | | -0.695782 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053879 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9770 % Double Excitation Contribution : 3.0230 % ||T1||/||T2|| : 5.6639 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 | | 0.684254 | | 7 7 | 1 1 | 128 | | 0.684254 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.052593 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.078678 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.052593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4809 % Double Excitation Contribution : 4.5191 % ||T1||/||T2|| : 4.5965 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 | | 0.944234 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.055614 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.055614 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.064357 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.064357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042516 -------------------------- 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 0.6696991129 18.2234398663 2 0.6911530314 18.8072306847 3 1.0415272630 28.3413985192 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.518616601812226 @@ 1 2 -197.497162683339127 @@ 1 3 -197.146788451695784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2529 % Double Excitation Contribution (+/-): 0.3593 % / 0.3878 % ||T1||/||T2|| : 11.5260 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 | | 0.694483 | | 7 7 | 1 1 | 128 | | 0.694483 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1345 % Double Excitation Contribution (+/-): 0.2094 % / 0.6561 % ||T1||/||T2|| : 10.7020 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 | | -0.700143 | | 7 7 | 1 1 | 128 | | 0.700143 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.042299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9259 % Double Excitation Contribution (+/-): 0.3049 % / 0.7692 % ||T1||/||T2|| : 9.5970 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 | | 0.943932 | | 5 5 | 1 1 | 85 | | 0.235444 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027509 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020728 ******************************************************************************* -------------------------- 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 0.4387245374 11.9383019498 2 1.0177393229 27.6940957408 3 1.1182575761 30.4293365500 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.749591177304268 @@ 2 2 -197.170576391823687 @@ 2 3 -197.070058138578133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6845 % Double Excitation Contribution : 3.3155 % ||T1||/||T2|| : 5.4001 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 | | 0.978854 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037761 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.064770 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.042731 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.083299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5682 % Double Excitation Contribution : 3.4318 % ||T1||/||T2|| : 5.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.954059 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.078375 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.054376 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.040892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9210 % Double Excitation Contribution : 4.0790 % ||T1||/||T2|| : 4.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.967180 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.058252 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.053757 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057232 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.053301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040393 ******************************************************************************* -------------------------- 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 0.4250481812 11.5661493659 2 0.9906438127 26.9567894031 3 1.1077355762 30.1430183673 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.763267533531263 @@ 2 2 -197.197671901996415 @@ 2 3 -197.080580138503109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9635 % Double Excitation Contribution (+/-): 0.2879 % / 0.7486 % ||T1||/||T2|| : 9.7715 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 | | 0.986929 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.026646 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.033035 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.2464 % / 0.6808 % ||T1||/||T2|| : 10.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.934281 | | 5 6 | 3 1 | 83 | | -0.225217 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.028727 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.026985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7482 % Double Excitation Contribution (+/-): 0.2975 % / 0.9543 % ||T1||/||T2|| : 8.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.957029 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.029592 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.027100 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.026310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022377 ******************************************************************************* -------------------------- 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 0.4387245374 11.9383019498 2 1.0177393229 27.6940957408 3 1.1182575761 30.4293365500 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.749591177304239 @@ 3 2 -197.170576391823687 @@ 3 3 -197.070058138578275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6845 % Double Excitation Contribution : 3.3155 % ||T1||/||T2|| : 5.4001 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 | | 0.978854 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.042731 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.064770 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037761 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.083299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5682 % Double Excitation Contribution : 3.4318 % ||T1||/||T2|| : 5.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.954059 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.078375 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.054376 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.040892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9210 % Double Excitation Contribution : 4.0790 % ||T1||/||T2|| : 4.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.967180 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.053757 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.058252 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057232 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.053301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040393 ******************************************************************************* -------------------------- 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 0.4250481812 11.5661493659 2 0.9906438127 26.9567894031 3 1.1077355762 30.1430183673 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.763267533531234 @@ 3 2 -197.197671901996415 @@ 3 3 -197.080580138503251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9635 % Double Excitation Contribution (+/-): 0.2879 % / 0.7486 % ||T1||/||T2|| : 9.7715 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 | | 0.986929 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.033035 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.037288 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.026646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.2464 % / 0.6808 % ||T1||/||T2|| : 10.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.934281 | | 5 7 | 3 1 | 91 | | -0.225217 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.028727 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.026985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7482 % Double Excitation Contribution (+/-): 0.2975 % / 0.9543 % ||T1||/||T2|| : 8.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.957029 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.027100 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.029592 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.026310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022377 ******************************************************************************* -------------------------- 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 0.7059047970 19.2086466462 2 0.7065996404 19.2275542977 3 1.2122332471 32.9865446390 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.482410917736530 @@ 4 2 -197.481716074308167 @@ 4 3 -196.976082467612315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0995 % Double Excitation Contribution : 2.9005 % ||T1||/||T2|| : 5.7859 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 | | 0.694071 | | 7 6 | 1 1 | 55 | | -0.694071 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048383 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048383 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048383 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8035 % Double Excitation Contribution : 3.1965 % ||T1||/||T2|| : 5.5031 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 | | 0.693446 | | 7 6 | 1 1 | 55 | | 0.693446 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.056964 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.050437 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.056964 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.050437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2409 % Double Excitation Contribution : 89.7591 % ||T1||/||T2|| : 0.3378 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 | | -0.225463 | | 3 2 | 1 1 | 17 | | -0.225463 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.775733 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.294262 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.294262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.064003 Printed all double excitations greater than 0.189483 ******************************************************************************* -------------------------- 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 0.6911550826 18.8072865023 2 0.7057797603 19.2052442246 3 1.2374434112 33.6725481010 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.497160632078476 @@ 4 2 -197.482535954434326 @@ 4 3 -196.950872303488012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1345 % Double Excitation Contribution (+/-): 0.2094 % / 0.6561 % ||T1||/||T2|| : 10.7023 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 | | 0.700143 | | 7 6 | 1 1 | 55 | | 0.700143 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023047 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.019256 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023047 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.019256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0407 % Double Excitation Contribution (+/-): 0.2152 % / 0.7441 % ||T1||/||T2|| : 10.1608 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 | | -0.701031 | | 7 6 | 1 1 | 55 | | 0.701031 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.027359 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020121 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027359 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.020121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1680 % Double Excitation Contribution (+/-): 0.3483 % / 2.4837 % ||T1||/||T2|| : 5.8575 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 | | 0.692627 | | 3 2 | 1 1 | 17 | | 0.692627 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.076566 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.076566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 ******************************************************************************* -------------------------- 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 0.4754957083 12.9388964093 2 0.4982561458 13.5582394173 3 1.0652053067 28.9857108642 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.712820006394992 @@ 5 2 -197.690059568954581 @@ 5 3 -197.123110407973911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9680 % Double Excitation Contribution : 3.0320 % ||T1||/||T2|| : 5.6552 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 | | -0.694547 | | 3 7 | 1 1 | 129 | | 0.694547 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.036119 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.038060 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.059158 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038060 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.036119 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.059158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7724 % Double Excitation Contribution : 3.2276 % ||T1||/||T2|| : 5.4757 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 | | 0.694339 | | 3 7 | 1 1 | 129 | | 0.694339 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042555 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.037675 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.058345 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.037675 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042555 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.058345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8196 % Double Excitation Contribution : 4.1804 % ||T1||/||T2|| : 4.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.957895 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.042542 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.062026 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.062026 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.055027 | | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.044579 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.044579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040892 ******************************************************************************* -------------------------- 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 0.4467926676 12.1578469391 2 0.4662637740 12.6876826977 3 1.0383221121 28.2541819247 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.741523047155937 @@ 5 2 -197.722051940706336 @@ 5 3 -197.149993602664580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1497 % Double Excitation Contribution (+/-): 0.2623 % / 0.5880 % ||T1||/||T2|| : 10.7982 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 | | 0.698904 | | 3 7 | 1 1 | 129 | | 0.698904 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023372 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.2338 % / 0.6876 % ||T1||/||T2|| : 10.3698 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 | | 0.701305 | | 3 7 | 1 1 | 129 | | -0.701305 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.022350 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023524 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022350 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8083 % Double Excitation Contribution (+/-): 0.3454 % / 0.8464 % ||T1||/||T2|| : 9.1056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.240133 | | 5 1 | 1 2 | 29 | | 0.946120 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.024781 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.030722 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.024781 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.030722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021833 ******************************************************************************* -------------------------- 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 0.4332826897 11.7902217415 2 0.5853631590 15.9285418231 3 1.1741384161 31.9499315575 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.755033024994276 @@ 6 2 -197.602952555672204 @@ 6 3 -197.014177298566466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9521 % Double Excitation Contribution : 3.0479 % ||T1||/||T2|| : 5.6400 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 | | 0.962728 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.072221 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053733 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4680 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 | | 0.960824 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.076877 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.059901 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5436 % Double Excitation Contribution : 3.4564 % ||T1||/||T2|| : 5.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.660545 | | 4 7 | 1 1 | 109 | | -0.660545 | | 5 2 | 1 1 | 31 | | -0.251721 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.068333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037183 ******************************************************************************* -------------------------- 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 0.4174493733 11.3593752848 2 0.5820177517 15.8375086580 3 1.1277020351 30.6863333503 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.770866341425233 @@ 6 2 -197.606297963033484 @@ 6 3 -197.060613679658530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.2482 % / 0.6689 % ||T1||/||T2|| : 10.3940 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 | | 0.976844 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032474 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.021531 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9793 % Double Excitation Contribution (+/-): 0.2708 % / 0.7498 % ||T1||/||T2|| : 9.8476 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 | | 0.976510 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.035882 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.024887 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.030735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2272 % Double Excitation Contribution (+/-): 0.2015 % / 0.5712 % ||T1||/||T2|| : 11.3315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.699392 | | 4 7 | 1 1 | 109 | | -0.699392 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.005560 | | 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.006580 | | 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.006580 | | 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.004297 | | 7 2 3 1 | 10 10 1 2 | 81 25 | (-) 3513 | -0.003788 | | 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.004297 | | 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003522 | | 1 2 5 1 | 20 10 1 2 | 106 25 | (-) 3538 | -0.003788 | | 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.005560 | | 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003522 | | 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004414 | | 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.006749 | | 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.005167 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.004247 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005053 | | 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004343 | | 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.006635 | | 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005378 | | 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004548 | | 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003553 | | 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003553 | | 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.004071 | | 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.005566 | | 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005464 | | 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005378 | | 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004722 | | 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.005912 | | 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004186 | | 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004176 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.005743 | | 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | -0.004409 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | 0.004763 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | 0.004867 | | 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003980 | | 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004651 | | 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003575 | | 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004866 | | 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | -0.004711 | | 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | -0.004757 | | 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003606 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.009202 | | 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.005869 | | 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | 0.004300 | | 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.004042 | | 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004682 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.005612 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.004579 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007279 | | 2 5 6 6 | 15 12 1 1 | 128 92 | (-) 13141 | 0.003956 | | 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | -0.004262 | | 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004365 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | -0.005049 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.004394 | | 5 1 2 1 | 20 13 1 2 | 50 40 | (+) 21162 | 0.004990 | | 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006349 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.004968 | | 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.010026 | | 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.008670 | | 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.007263 | | 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.007391 | | 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.005595 | | 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.005733 | | 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003774 | | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.016965 | | 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.006052 | | 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.004063 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.005363 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.010234 | | 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005249 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.008715 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011721 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.003641 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004753 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.003828 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004609 | | 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011870 | | 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.004808 | | 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004653 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.005363 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.010234 | | 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004857 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005249 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.016817 | | 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005997 | | 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.004020 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.007845 | | 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.007525 | | 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.009444 | | 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | 0.005610 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.008536 | | 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.005595 | | 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.005733 | | 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003774 | | 7 3 1 2 | 5 14 1 1 | 5 30 | (+) 36429 | 0.004990 | | 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006349 | | 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.008715 | | 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.003641 | | 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.003828 | | 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.004358 | | 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | 0.005051 | | 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007364 | | 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | 0.005419 | | 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004857 | | 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.004247 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.005728 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005464 | | 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004186 | | 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004722 | | 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.005912 | | 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004548 | | 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004176 | | 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | 0.004071 | | 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.005566 | | 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | 0.004763 | | 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003980 | | 6 7 3 5 | 3 14 1 1 | 34 79 | (+) 49390 | -0.003848 | | 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003960 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.005537 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.008710 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.006669 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.006260 | | 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004365 | | 7 5 2 7 | 13 9 1 1 | 29 97 | (-) 50897 | -0.005252 | | 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.004042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.003516 ******************************************************************************* -------------------------- 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 0.4332826897 11.7902217415 2 0.5853631590 15.9285418231 3 1.1741384161 31.9499315575 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.755033024994304 @@ 7 2 -197.602952555672204 @@ 7 3 -197.014177298566437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9521 % Double Excitation Contribution : 3.0479 % ||T1||/||T2|| : 5.6400 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 | | 0.962728 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039691 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.072221 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4680 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 | | 0.960824 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.059901 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.076877 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5436 % Double Excitation Contribution : 3.4564 % ||T1||/||T2|| : 5.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.660545 | | 4 6 | 1 1 | 82 | | -0.660545 | | 5 3 | 1 1 | 39 | | -0.251721 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.068333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037183 ******************************************************************************* -------------------------- 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 0.4174493733 11.3593752848 2 0.5820177517 15.8375086580 3 1.1277020351 30.6863333503 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.770866341425233 @@ 7 2 -197.606297963033484 @@ 7 3 -197.060613679658530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.2482 % / 0.6689 % ||T1||/||T2|| : 10.3940 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 | | 0.976844 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.021531 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032474 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9793 % Double Excitation Contribution (+/-): 0.2708 % / 0.7498 % ||T1||/||T2|| : 9.8476 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 | | 0.976510 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.024887 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.030735 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.035882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2272 % Double Excitation Contribution (+/-): 0.2015 % / 0.5712 % ||T1||/||T2|| : 11.3315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.699392 | | 4 6 | 1 1 | 82 | | -0.699392 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.006580 | | 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.006580 | | 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.004297 | | 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.004297 | | 7 3 3 1 | 8 10 1 2 | 79 25 | (-) 3511 | -0.003788 | | 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003522 | | 1 3 5 1 | 3 10 1 2 | 89 25 | (-) 3521 | 0.003788 | | 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.005560 | | 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003522 | | 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.005560 | | 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004343 | | 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.006635 | | 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.005053 | | 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004414 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004247 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005167 | | 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.006749 | | 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005378 | | 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004722 | | 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.005912 | | 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004186 | | 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004176 | | 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003553 | | 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003553 | | 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.004071 | | 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005464 | | 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.005566 | | 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005378 | | 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004548 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.005537 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.009202 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.006669 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.005869 | | 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | 0.004300 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.004763 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.004757 | | 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.004042 | | 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004682 | | 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003606 | | 5 5 1 7 | 17 17 1 1 | 17 105 | (-) 14889 | -0.003956 | | 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.004867 | | 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | 0.004409 | | 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003575 | | 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004651 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.005743 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007279 | | 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003980 | | 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.004711 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | 0.005049 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | 0.004394 | | 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004365 | | 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.004262 | | 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004866 | | 3 5 7 7 | 3 6 1 1 | 131 94 | (+) 13430 | 0.003848 | | 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003960 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | 0.005612 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.004579 | | 6 3 1 2 | 14 8 2 1 | 29 24 | (+) 19285 | 0.004990 | | 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006349 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.005419 | | 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004857 | | 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.008715 | | 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.003641 | | 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003828 | | 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.004358 | | 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | 0.005051 | | 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007364 | | 7 1 1 1 | 11 23 2 2 | 26 50 | (+) 32042 | -0.004990 | | 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006349 | | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.016817 | | 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005997 | | 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.004020 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.008715 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011870 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.003641 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004808 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003828 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004653 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.005363 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.010234 | | 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004857 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005249 | | 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.009444 | | 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.005610 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.008536 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.005363 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.010234 | | 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005249 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.007845 | | 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.007525 | | 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.005595 | | 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.005733 | | 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003774 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004968 | | 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.007263 | | 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.007391 | | 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.010026 | | 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.008670 | | 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | 0.005595 | | 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.005733 | | 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003774 | | 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011721 | | 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.004753 | | 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004609 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.016965 | | 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.006052 | | 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.004063 | | 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004247 | | 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004722 | | 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.005912 | | 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004548 | | 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004176 | | 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.004071 | | 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004186 | | 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.005566 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005728 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005464 | | 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.004763 | | 6 6 3 5 | 14 11 1 1 | 45 76 | (-) 49149 | -0.005252 | | 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.004042 | | 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004365 | | 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003980 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.008710 | | 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.006260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.003516 ******************************************************************************* -------------------------- 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 0.4754959323 12.9389025045 2 0.4803570641 13.0711806296 3 1.2699411262 34.5568559078 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.712819782399578 @@ 8 2 -197.707958650601768 @@ 8 3 -196.918374588559573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9680 % Double Excitation Contribution : 3.0320 % ||T1||/||T2|| : 5.6552 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 | | 0.694550 | | 3 6 | 1 1 | 55 | | 0.694545 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051343 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.043931 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051343 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0909 % Double Excitation Contribution : 2.9091 % ||T1||/||T2|| : 5.7771 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 | | 0.694901 | | 3 6 | 1 1 | 55 | | -0.694880 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051188 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041877 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051189 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.041877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0145 % Double Excitation Contribution : 99.9855 % ||T1||/||T2|| : 0.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.004284 | | 3 6 | 3 1 | 57 | | 0.004287 | | 6 3 | 1 1 | 32 | | -0.007000 | | 7 2 | 1 1 | 17 | | 0.007000 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.673795 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.673795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.002408 Printed all double excitations greater than 0.199986 ******************************************************************************* -------------------------- 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 0.4662672503 12.6877772927 2 0.4817723419 13.1096922968 3 1.2616480561 34.3311899929 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.722048464406697 @@ 8 2 -197.706543372828747 @@ 8 3 -196.926667658593658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.2338 % / 0.6876 % ||T1||/||T2|| : 10.3698 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 | | 0.701305 | | 3 6 | 1 1 | 55 | | 0.701305 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024496 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021379 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024496 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.021379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0250 % Double Excitation Contribution (+/-): 0.2486 % / 0.7264 % ||T1||/||T2|| : 10.0780 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 | | 0.701823 | | 3 6 | 1 1 | 55 | | -0.701823 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024507 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.022233 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024507 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution (+/-): 0.0831 % / 99.8994 % ||T1||/||T2|| : 0.0132 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 | | -0.008696 | | 7 2 | 1 1 | 17 | | -0.008696 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.670528 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.670528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.002647 Printed all double excitations greater than 0.199982 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 : -198.1883157147150598 Iter. 1: Coupled cluster CC3 energy : -198.2004292482205869 Iter. 2: Coupled cluster CC3 energy : -198.2001936074263426 Iter. 3: Coupled cluster CC3 energy : -198.2002996135463775 Iter. 4: Coupled cluster CC3 energy : -198.2003288020613354 Iter. 5: Coupled cluster CC3 energy : -198.2003243451223966 Iter. 6: Coupled cluster CC3 energy : -198.2003242350045866 Iter. 7: Coupled cluster CC3 energy : -198.2003243495958600 Iter. 8: Coupled cluster CC3 energy : -198.2003243418683667 CC3 energy converged to within 0.10D-07 is -198.200324341868 Final 2-norm of the CC vector function: 3.35786952D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6589729126 Total RSTAR energy: -198.1883157147 Total CC3 energy: -198.2003243419 +--------------------------------------------+ ! 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= 1.109035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7085333268 19.2801725816 2 0.7964020688 21.6712026799 3 0.9947987874 27.0698520161 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.491791015052200 @@ 1 2 -197.403922273062165 @@ 1 3 -197.205525554446439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7393 % Double Excitation Contribution : 3.2607 % ||T1||/||T2|| : 5.4469 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 | | 0.693175 | | 7 7 | 1 1 | 128 | | -0.693175 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066671 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.066671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6511 % Double Excitation Contribution : 4.3489 % ||T1||/||T2|| : 4.6898 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 | | 0.679571 | | 7 7 | 1 1 | 128 | | 0.679571 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.067999 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.108075 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.067999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9979 % Double Excitation Contribution : 97.0021 % ||T1||/||T2|| : 0.1758 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 | | -0.156015 | | 2 2 | 1 1 | 55 | | 0.049223 | | 3 3 | 1 1 | 70 | | 0.049223 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.233668 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.233668 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.565179 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.565179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8816 Printed all single excitations greater than 0.034629 Printed all double excitations greater than 0.196979 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= 0.994799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708378 19.275942 2 0.796080 21.662445 3 1.002707 27.285034 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.002707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708387 19.276178 2 0.796100 21.662983 3 1.002182 27.270750 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.002182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708385 19.276143 2 0.796098 21.662918 3 1.002214 27.271639 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.198110011577484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7656 % Double Excitation Contribution : 3.2344 % ||T1||/||T2|| : 5.4697 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 | | 0.693269 | | 7 7 | 1 1 | 128 | | -0.693269 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066170 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.066170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7121 % Double Excitation Contribution : 4.2879 % ||T1||/||T2|| : 4.7246 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 | | 0.679831 | | 7 7 | 1 1 | 128 | | 0.679831 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.067320 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.106657 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.067320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3484 % Double Excitation Contribution : 96.6516 % ||T1||/||T2|| : 0.1861 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 | | -0.165545 | | 2 2 | 1 1 | 55 | | 0.050927 | | 3 3 | 1 1 | 70 | | 0.050927 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.233596 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.233596 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.563219 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.563219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8810 Printed all single excitations greater than 0.036597 Printed all double excitations greater than 0.196623 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= 0.796098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708137 19.269388 2 0.795605 21.649515 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= 0.795605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708136 19.269359 2 0.795603 21.649462 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.404721221598436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8108 % Double Excitation Contribution : 3.1892 % ||T1||/||T2|| : 5.5096 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 | | 0.693434 | | 7 7 | 1 1 | 128 | | -0.693434 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.065303 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.065303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8141 % Double Excitation Contribution : 4.1859 % ||T1||/||T2|| : 4.7843 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 | | 0.680266 | | 7 7 | 1 1 | 128 | | 0.680266 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066177 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.104298 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.066177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708042 19.266792 Converged root to diff. 0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.492282753616934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8284 % Double Excitation Contribution : 3.1716 % ||T1||/||T2|| : 5.5253 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 | | 0.693497 | | 7 7 | 1 1 | 128 | | -0.693497 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.064974 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.064974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035618 -------------------------- 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= 1.041527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6736208811 18.3301566072 2 0.6940668001 18.8865183649 3 1.0417930648 28.3486313533 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.526703460776844 @@ 1 2 -197.506257541769827 @@ 1 3 -197.158531277078794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0308 % Double Excitation Contribution (+/-): 0.5104 % / 0.4588 % ||T1||/||T2|| : 10.1081 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 | | 0.693806 | | 7 7 | 1 1 | 128 | | 0.693806 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.046443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8645 % Double Excitation Contribution (+/-): 0.2624 % / 0.8731 % ||T1||/||T2|| : 9.3311 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 | | -0.699151 | | 7 7 | 1 1 | 128 | | 0.699151 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.054368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6154 % Double Excitation Contribution (+/-): 1.3270 % / 1.0575 % ||T1||/||T2|| : 6.3981 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 | | 0.936033 | | 5 5 | 1 1 | 85 | | 0.230775 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.035450 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.035450 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.092931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 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= 1.041793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673622 18.330182 2 0.694068 18.886544 3 1.041794 28.348653 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 -197.158530476761854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0308 % Double Excitation Contribution (+/-): 0.5104 % / 0.4588 % ||T1||/||T2|| : 10.1081 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 | | 0.693806 | | 7 7 | 1 1 | 128 | | 0.693806 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.046443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8645 % Double Excitation Contribution (+/-): 0.2624 % / 0.8731 % ||T1||/||T2|| : 9.3311 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 | | -0.699151 | | 7 7 | 1 1 | 128 | | 0.699151 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.054368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6154 % Double Excitation Contribution (+/-): 1.3270 % / 1.0575 % ||T1||/||T2|| : 6.3981 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 | | 0.936033 | | 5 5 | 1 1 | 85 | | 0.230775 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.035450 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.035450 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.092931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 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= 0.694068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672985 18.312853 2 0.693521 18.871663 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= 0.693521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672983 18.312811 2 0.693519 18.871620 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.506805034755700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0552 % Double Excitation Contribution (+/-): 0.4918 % / 0.4530 % ||T1||/||T2|| : 10.2393 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 | | 0.693889 | | 7 7 | 1 1 | 128 | | 0.693889 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.045067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8941 % Double Excitation Contribution (+/-): 0.2575 % / 0.8485 % ||T1||/||T2|| : 9.4563 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 | | -0.699258 | | 7 7 | 1 1 | 128 | | 0.699258 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.052913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021033 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672957 18.312080 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.527367758987992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0565 % Double Excitation Contribution (+/-): 0.4910 % / 0.4526 % ||T1||/||T2|| : 10.2462 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 | | 0.693893 | | 7 7 | 1 1 | 128 | | 0.693893 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.045018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019427 ******************************************************************************* -------------------------- 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= 1.118258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4415346848 12.0147699494 2 0.9740816282 26.5061094357 3 1.0168992041 27.6712349469 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.758789657095349 @@ 2 2 -197.226242713709240 @@ 2 3 -197.183425137719667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1672 % Double Excitation Contribution : 4.8328 % ||T1||/||T2|| : 4.4376 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 | | 0.970999 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047529 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.091718 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050857 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.111030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8345 % Double Excitation Contribution : 99.1655 % ||T1||/||T2|| : 0.0917 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 | | -0.087858 | | 1 2 | 2 1 | 32 | | -0.021384 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.586063 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.743854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.018270 Printed all double excitations greater than 0.199164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1159 % Double Excitation Contribution : 6.8841 % ||T1||/||T2|| : 3.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.934922 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.091777 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.066557 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.127837 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.077377 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.063529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.192993 Printed all double excitations greater than 0.052475 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= 1.016899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441253 12.007114 2 0.983040 26.749874 3 1.016975 27.673307 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.183348984373794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2393 % Double Excitation Contribution : 4.7607 % ||T1||/||T2|| : 4.4727 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 | | 0.971372 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047118 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.090362 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050556 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.109721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8885 % Double Excitation Contribution : 99.1115 % ||T1||/||T2|| : 0.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.090297 | | 1 2 | 2 1 | 32 | | -0.022095 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.582105 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.745026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.018852 Printed all double excitations greater than 0.199110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5233 % Double Excitation Contribution : 6.4767 % ||T1||/||T2|| : 3.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.937165 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.091858 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.066423 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.118791 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.073199 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.056672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193415 Printed all double excitations greater than 0.050899 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= 0.983040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441165 12.004698 2 0.985879 26.827143 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= 0.985879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441174 12.004968 2 0.985647 26.820825 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= 0.985647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441174 12.004946 2 0.985666 26.821337 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.214658322880268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2616 % Double Excitation Contribution : 4.7384 % ||T1||/||T2|| : 4.4838 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 | | 0.971487 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046988 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.089945 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050457 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.109316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9064 % Double Excitation Contribution : 99.0936 % ||T1||/||T2|| : 0.0956 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 | | -0.091021 | | 1 2 | 2 1 | 32 | | -0.022318 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.580839 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.745407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.019041 Printed all double excitations greater than 0.199092 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440079 11.975154 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440076 11.975081 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.760248194438788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5396 % Double Excitation Contribution : 4.4604 % ||T1||/||T2|| : 4.6281 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 | | 0.972924 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045337 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.084712 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.049202 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.104199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042239 ******************************************************************************* -------------------------- 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= 1.107736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4288053906 11.6683882359 2 0.9572025114 26.0468053051 3 0.9879350431 26.8830800315 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.771518951232935 @@ 2 2 -197.243121830445801 @@ 2 3 -197.212389298798200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4590 % Double Excitation Contribution (+/-): 0.4375 % / 1.1035 % ||T1||/||T2|| : 7.9933 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 | | 0.984282 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.039285 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.046473 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4581 % Double Excitation Contribution (+/-): 88.9664 % / 10.5755 % ||T1||/||T2|| : 0.0678 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 | | 0.036013 | | 2 1 | 1 2 | 16 | | 0.023240 | | 5 6 | 2 1 | 82 | | 0.049333 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205311 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.217942 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.906907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.013536 Printed all double excitations greater than 0.199541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0470 % Double Excitation Contribution (+/-): 1.7631 % / 16.1899 % ||T1||/||T2|| : 2.1378 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 | | 0.257373 | | 5 6 | 2 1 | 82 | | 0.824501 | | 5 6 | 3 1 | 83 | | -0.197243 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.268726 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.114601 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.183598 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.166630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.181160 Printed all double excitations greater than 0.084742 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= 0.987935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428440 11.658438 2 0.966966 26.312490 3 0.990231 26.945543 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= 0.990231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428454 11.658833 2 0.966788 26.307638 3 0.990231 26.945556 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.210093366939361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4875 % Double Excitation Contribution (+/-): 0.4288 % / 1.0837 % ||T1||/||T2|| : 8.0696 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 | | 0.984432 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038514 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.045699 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.049901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6755 % Double Excitation Contribution (+/-): 87.8379 % / 11.4866 % ||T1||/||T2|| : 0.0825 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 | | 0.036363 | | 2 1 | 1 2 | 16 | | 0.026847 | | 5 6 | 2 1 | 82 | | 0.065358 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205425 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.227646 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.900437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.016438 Printed all double excitations greater than 0.199323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1046 % Double Excitation Contribution (+/-): 0.5550 % / 4.3404 % ||T1||/||T2|| : 4.4076 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 | | 0.209834 | | 5 6 | 2 1 | 82 | | 0.905539 | | 5 6 | 3 1 | 83 | | -0.218700 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.126307 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.105172 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.056588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044251 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= 0.966788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428388 11.657043 2 0.968598 26.356888 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= 0.968598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428400 11.657350 2 0.968460 26.353141 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= 0.968460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428399 11.657326 2 0.968471 26.353426 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.231853725353460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.4274 % / 1.0805 % ||T1||/||T2|| : 8.0817 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 | | 0.984458 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038409 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.045589 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.049793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7436 % Double Excitation Contribution (+/-): 87.6164 % / 11.6400 % ||T1||/||T2|| : 0.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.036614 | | 2 1 | 1 2 | 16 | | 0.027786 | | 5 6 | 2 1 | 82 | | 0.069573 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205415 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.229301 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.899181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.017246 Printed all double excitations greater than 0.199255 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427177 11.624088 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427172 11.623946 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.773152183578759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5850 % Double Excitation Contribution (+/-): 0.3994 % / 1.0156 % ||T1||/||T2|| : 8.3469 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 | | 0.984942 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.035890 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.043043 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.047296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023791 ******************************************************************************* -------------------------- 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= 1.118258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4415346848 12.0147699494 2 0.9740816282 26.5061094357 3 1.0168992041 27.6712349469 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.758789657095349 @@ 3 2 -197.226242713709240 @@ 3 3 -197.183425137719638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1672 % Double Excitation Contribution : 4.8328 % ||T1||/||T2|| : 4.4376 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 | | 0.970999 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050857 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.091718 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047529 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.111030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8345 % Double Excitation Contribution : 99.1655 % ||T1||/||T2|| : 0.0917 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 | | -0.087858 | | 1 3 | 2 1 | 40 | | -0.021384 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.586063 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.743854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.018270 Printed all double excitations greater than 0.199164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1159 % Double Excitation Contribution : 6.8841 % ||T1||/||T2|| : 3.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.934922 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.091777 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.066557 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.077377 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.127837 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.063529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.192993 Printed all double excitations greater than 0.052475 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= 1.016899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441253 12.007114 2 0.983040 26.749874 3 1.016975 27.673307 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.183348984373822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2393 % Double Excitation Contribution : 4.7607 % ||T1||/||T2|| : 4.4727 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 | | 0.971372 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050556 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.090362 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047118 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.109721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8885 % Double Excitation Contribution : 99.1115 % ||T1||/||T2|| : 0.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.090297 | | 1 3 | 2 1 | 40 | | -0.022095 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.582105 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.745026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.018852 Printed all double excitations greater than 0.199110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5233 % Double Excitation Contribution : 6.4767 % ||T1||/||T2|| : 3.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.937165 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.091858 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.066423 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.073199 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.118791 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.056672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193415 Printed all double excitations greater than 0.050899 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= 0.983040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441165 12.004698 2 0.985879 26.827143 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= 0.985879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441174 12.004968 2 0.985647 26.820825 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= 0.985647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441174 12.004946 2 0.985666 26.821337 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.214658322880240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2616 % Double Excitation Contribution : 4.7384 % ||T1||/||T2|| : 4.4838 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 | | 0.971487 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050457 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.089945 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046988 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.109316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9064 % Double Excitation Contribution : 99.0936 % ||T1||/||T2|| : 0.0956 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 | | -0.091021 | | 1 3 | 2 1 | 40 | | -0.022318 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.580839 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.745407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.019041 Printed all double excitations greater than 0.199092 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440079 11.975154 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440076 11.975081 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.760248194438788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5396 % Double Excitation Contribution : 4.4604 % ||T1||/||T2|| : 4.6281 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 | | 0.972924 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.049202 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.084712 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045337 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.104199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042239 ******************************************************************************* -------------------------- 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= 1.107736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4288053906 11.6683882359 2 0.9572025114 26.0468053051 3 0.9879350431 26.8830800315 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.771518951232906 @@ 3 2 -197.243121830445801 @@ 3 3 -197.212389298798200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4590 % Double Excitation Contribution (+/-): 0.4375 % / 1.1035 % ||T1||/||T2|| : 7.9933 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 | | 0.984282 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.046473 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050653 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.039285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4581 % Double Excitation Contribution (+/-): 88.9664 % / 10.5755 % ||T1||/||T2|| : 0.0678 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 | | 0.036013 | | 3 1 | 1 2 | 16 | | 0.023240 | | 5 7 | 2 1 | 90 | | 0.049333 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.217942 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.906907 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.013536 Printed all double excitations greater than 0.199541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0470 % Double Excitation Contribution (+/-): 1.7631 % / 16.1899 % ||T1||/||T2|| : 2.1378 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 | | 0.257373 | | 5 7 | 2 1 | 90 | | 0.824501 | | 5 7 | 3 1 | 91 | | -0.197243 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.183598 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.268726 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.114601 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.166630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.181160 Printed all double excitations greater than 0.084742 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= 0.987935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428440 11.658438 2 0.966966 26.312490 3 0.990231 26.945543 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= 0.990231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428454 11.658833 2 0.966788 26.307638 3 0.990231 26.945556 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.210093366939361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4875 % Double Excitation Contribution (+/-): 0.4288 % / 1.0837 % ||T1||/||T2|| : 8.0696 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 | | 0.984432 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.045699 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.049901 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6755 % Double Excitation Contribution (+/-): 87.8379 % / 11.4866 % ||T1||/||T2|| : 0.0825 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 | | 0.036363 | | 3 1 | 1 2 | 16 | | 0.026847 | | 5 7 | 2 1 | 90 | | 0.065358 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.227646 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.900437 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.016438 Printed all double excitations greater than 0.199323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1046 % Double Excitation Contribution (+/-): 0.5550 % / 4.3404 % ||T1||/||T2|| : 4.4076 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 | | 0.209834 | | 5 7 | 2 1 | 90 | | 0.905539 | | 5 7 | 3 1 | 91 | | -0.218700 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.105172 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.126307 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.056588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044251 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= 0.966788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428388 11.657043 2 0.968598 26.356888 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= 0.968598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428400 11.657350 2 0.968460 26.353141 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= 0.968460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428399 11.657326 2 0.968471 26.353426 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.231853725353460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.4274 % / 1.0805 % ||T1||/||T2|| : 8.0817 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 | | 0.984458 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.045589 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.049793 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7436 % Double Excitation Contribution (+/-): 87.6164 % / 11.6400 % ||T1||/||T2|| : 0.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.036614 | | 3 1 | 1 2 | 16 | | 0.027786 | | 5 7 | 2 1 | 90 | | 0.069573 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.229301 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.899181 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.017246 Printed all double excitations greater than 0.199255 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427177 11.624088 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427172 11.623946 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.773152183578731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5850 % Double Excitation Contribution (+/-): 0.3994 % / 1.0156 % ||T1||/||T2|| : 8.3469 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 | | 0.984942 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.043043 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.047296 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.035890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023791 ******************************************************************************* -------------------------- 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= 1.212233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7085478928 19.2805689433 2 0.7086879565 19.2843802701 3 0.9487295106 25.8162432231 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.491776449027412 @@ 4 2 -197.491636385339518 @@ 4 3 -197.251594831311479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0944 % Double Excitation Contribution : 3.9056 % ||T1||/||T2|| : 4.9603 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 | | 0.690425 | | 7 6 | 1 1 | 55 | | -0.690425 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.061835 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.061835 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.061835 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.061835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7184 % Double Excitation Contribution : 4.2816 % ||T1||/||T2|| : 4.7282 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 | | 0.689507 | | 7 6 | 1 1 | 55 | | 0.689507 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.070242 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.063471 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.070242 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.063471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1133 % Double Excitation Contribution : 99.8867 % ||T1||/||T2|| : 0.0337 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 | | -0.023681 | | 3 2 | 1 1 | 17 | | -0.023681 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.864501 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.278369 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.278369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.006732 Printed all double excitations greater than 0.199887 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= 0.948730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708105 19.268517 2 0.708318 19.274320 3 0.969330 26.376812 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= 0.969330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708132 19.269242 2 0.708340 19.274912 3 0.967862 26.336872 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= 0.967862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708129 19.269166 2 0.708338 19.274845 3 0.967968 26.339736 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= 0.967968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708129 19.269171 2 0.708338 19.274850 3 0.967960 26.339530 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.232364380048864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1814 % Double Excitation Contribution : 3.8186 % ||T1||/||T2|| : 5.0188 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 | | 0.690738 | | 7 6 | 1 1 | 55 | | -0.690738 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060620 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.060620 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060620 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.060620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8138 % Double Excitation Contribution : 4.1862 % ||T1||/||T2|| : 4.7841 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 | | 0.689851 | | 7 6 | 1 1 | 55 | | 0.689851 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.069043 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062329 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.069043 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.062329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1305 % Double Excitation Contribution : 99.8695 % ||T1||/||T2|| : 0.0361 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 | | -0.025424 | | 3 2 | 1 1 | 17 | | -0.025424 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.862620 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.279931 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.279931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.007225 Printed all double excitations greater than 0.199869 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= 0.708338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707775 19.259550 2 0.708041 19.266780 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= 0.708041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707775 19.259537 2 0.708041 19.266768 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.492283616135211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2577 % Double Excitation Contribution : 3.7423 % ||T1||/||T2|| : 5.0716 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 | | 0.691016 | | 7 6 | 1 1 | 55 | | -0.691016 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.059567 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059567 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.059567 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.059567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8973 % Double Excitation Contribution : 4.1027 % ||T1||/||T2|| : 4.8347 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 | | 0.690154 | | 7 6 | 1 1 | 55 | | 0.690154 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.068000 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.061326 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.068000 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.061326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040510 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707775 19.259525 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.492549788078151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2577 % Double Excitation Contribution : 3.7423 % ||T1||/||T2|| : 5.0716 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 | | 0.691016 | | 7 6 | 1 1 | 55 | | -0.691016 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.059567 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059567 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.059567 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.059567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038690 ******************************************************************************* -------------------------- 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= 1.237443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6944477460 18.8968844309 2 0.7084644722 19.2782989510 3 0.8956536126 24.3719745726 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.505876595839965 @@ 4 2 -197.491859869709600 @@ 4 3 -197.304670729226814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8440 % Double Excitation Contribution (+/-): 0.2657 % / 0.8903 % ||T1||/||T2|| : 9.2468 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 | | 0.699076 | | 7 6 | 1 1 | 55 | | 0.699076 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029922 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025451 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029922 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7089 % Double Excitation Contribution (+/-): 0.2752 % / 1.0159 % ||T1||/||T2|| : 8.7438 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 | | -0.699826 | | 7 6 | 1 1 | 55 | | 0.699826 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.034362 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.026167 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.034362 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0681 % Double Excitation Contribution (+/-): 0.0966 % / 99.8353 % ||T1||/||T2|| : 0.0261 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 | | 0.017492 | | 3 2 | 1 1 | 17 | | -0.017492 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.869889 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.274881 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.274881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.005219 Printed all double excitations greater than 0.199932 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= 0.895654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693819 18.879767 2 0.707944 19.264126 3 0.923886 25.140210 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= 0.923886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693861 18.880907 2 0.707975 19.264984 3 0.921821 25.084029 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= 0.921821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693854 18.880721 2 0.707968 19.264800 3 0.921973 25.088173 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= 0.921973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693854 18.880735 2 0.707969 19.264813 3 0.921962 25.087868 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.278362128604215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8755 % Double Excitation Contribution (+/-): 0.2607 % / 0.8638 % ||T1||/||T2|| : 9.3770 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 | | 0.699188 | | 7 6 | 1 1 | 55 | | 0.699188 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029116 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024690 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029116 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.2697 % / 0.9841 % ||T1||/||T2|| : 8.8748 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 | | -0.699959 | | 7 6 | 1 1 | 55 | | 0.699959 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033544 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025464 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033544 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0774 % Double Excitation Contribution (+/-): 0.1067 % / 99.8159 % ||T1||/||T2|| : 0.0278 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 | | 0.018913 | | 3 2 | 1 1 | 17 | | -0.018913 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.867847 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.276853 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.276853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.005565 Printed all double excitations greater than 0.199923 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= 0.707969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693541 18.872201 2 0.707706 19.257657 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= 0.707706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693540 18.872180 2 0.707705 19.257637 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.492619188192862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.2576 % / 0.8493 % ||T1||/||T2|| : 9.4518 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 | | 0.699253 | | 7 6 | 1 1 | 55 | | 0.699253 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028683 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024284 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028683 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7667 % Double Excitation Contribution (+/-): 0.2664 % / 0.9669 % ||T1||/||T2|| : 8.9491 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 | | -0.700034 | | 7 6 | 1 1 | 55 | | 0.700034 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033095 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025069 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033095 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022210 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693524 18.871737 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.506800734357483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8941 % Double Excitation Contribution (+/-): 0.2574 % / 0.8485 % ||T1||/||T2|| : 9.4563 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 | | 0.699257 | | 7 6 | 1 1 | 55 | | 0.699257 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028663 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024265 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028663 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021033 ******************************************************************************* -------------------------- 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= 1.065205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4783695807 13.0170984540 2 0.5007667760 13.6265571420 3 1.0413284578 28.3359887544 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.721954761195747 @@ 5 2 -197.699557565842923 @@ 5 3 -197.158995884053866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8797 % Double Excitation Contribution : 4.1203 % ||T1||/||T2|| : 4.8239 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 | | -0.690600 | | 3 7 | 1 1 | 129 | | 0.690600 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.049980 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.044038 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074632 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.044038 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.049980 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5180 % Double Excitation Contribution : 4.4820 % ||T1||/||T2|| : 4.6164 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 | | 0.689830 | | 3 7 | 1 1 | 129 | | 0.689830 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.058105 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.044052 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.074662 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.044052 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058105 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2400 % Double Excitation Contribution : 81.7600 % ||T1||/||T2|| : 0.4723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.132346 | | 5 1 | 1 2 | 29 | | -0.402566 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.562282 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.239976 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.562282 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.239976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.085417 Printed all double excitations greater than 0.180842 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= 1.041328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478311 13.015514 2 0.500703 13.624811 3 1.042899 28.378737 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= 1.042899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478316 13.015639 2 0.500708 13.624953 3 1.042798 28.375986 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= 1.042798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478316 13.015631 2 0.500707 13.624944 3 1.042805 28.376164 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.157519482355070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8905 % Double Excitation Contribution : 4.1095 % ||T1||/||T2|| : 4.8305 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 | | -0.690639 | | 3 7 | 1 1 | 129 | | 0.690639 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.049834 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043989 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074473 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043989 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.049834 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195847 Printed all double excitations greater than 0.040544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5311 % Double Excitation Contribution : 4.4689 % ||T1||/||T2|| : 4.6235 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 | | 0.689877 | | 3 7 | 1 1 | 129 | | 0.689877 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.057930 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043997 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.074492 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043997 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.057930 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0616 % Double Excitation Contribution : 79.9384 % ||T1||/||T2|| : 0.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.134728 | | 5 1 | 1 2 | 29 | | -0.423469 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.555732 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.236592 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.555732 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.236592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.089580 Printed all double excitations greater than 0.178817 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= 0.500707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477301 12.988023 2 0.499591 13.594555 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= 0.499591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477299 12.987962 2 0.499588 13.594486 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.700736167132732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0857 % Double Excitation Contribution : 3.9143 % ||T1||/||T2|| : 4.9545 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 | | -0.691345 | | 3 7 | 1 1 | 129 | | 0.691345 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047041 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043069 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.071657 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043069 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.047041 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7650 % Double Excitation Contribution : 4.2350 % ||T1||/||T2|| : 4.7553 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 | | 0.690720 | | 3 7 | 1 1 | 129 | | 0.690720 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.054769 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.042969 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.071411 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.042969 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054769 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041158 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477270 12.987176 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.723054404083996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0921 % Double Excitation Contribution : 3.9079 % ||T1||/||T2|| : 4.9587 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 | | -0.691369 | | 3 7 | 1 1 | 129 | | 0.691369 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046965 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043033 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.071573 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043033 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046965 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196053 Printed all double excitations greater than 0.039537 ******************************************************************************* -------------------------- 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= 1.038322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4510564965 12.2738716262 2 0.4698267164 12.7846352917 3 1.0207076627 27.7748683754 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.749267845384651 @@ 5 2 -197.730497625481064 @@ 5 3 -197.179616679181606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8284 % Double Excitation Contribution (+/-): 0.3682 % / 0.8034 % ||T1||/||T2|| : 9.1845 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 | | 0.697784 | | 3 7 | 1 1 | 129 | | 0.697784 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.024747 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024852 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030391 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024852 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030391 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.3248 % / 0.9475 % ||T1||/||T2|| : 8.8091 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 | | 0.700024 | | 3 7 | 1 1 | 129 | | -0.700024 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029751 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030771 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029751 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.030771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3091 % Double Excitation Contribution (+/-): 0.2590 % / 66.4319 % ||T1||/||T2|| : 0.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.564285 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.553241 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.553241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.115428 Printed all double excitations greater than 0.163329 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= 1.020708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451012 12.272666 2 0.469786 12.783535 3 1.021971 27.809246 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= 1.021971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451018 12.272836 2 0.469793 12.783706 3 1.021881 27.806787 Converged root to diff. 0.000090 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.178443705401037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8307 % Double Excitation Contribution (+/-): 0.3674 % / 0.8018 % ||T1||/||T2|| : 9.1936 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 | | 0.697793 | | 3 7 | 1 1 | 129 | | 0.697793 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.024703 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024808 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030345 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024808 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030345 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.3241 % / 0.9457 % ||T1||/||T2|| : 8.8178 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 | | 0.700034 | | 3 7 | 1 1 | 129 | | -0.700034 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029699 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030726 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029699 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.030726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9709 % Double Excitation Contribution (+/-): 0.2721 % / 63.7570 % ||T1||/||T2|| : 0.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.586833 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.541800 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.541800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.119951 Printed all double excitations greater than 0.160036 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= 0.469793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449775 12.239009 2 0.468644 12.752442 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= 0.468644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449771 12.238903 2 0.468640 12.752335 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.731684628212463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8907 % Double Excitation Contribution (+/-): 0.3472 % / 0.7621 % ||T1||/||T2|| : 9.4416 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 | | 0.698004 | | 3 7 | 1 1 | 129 | | 0.698004 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.023335 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023475 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029004 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023475 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.029004 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.3069 % / 0.8978 % ||T1||/||T2|| : 9.0559 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 | | 0.700268 | | 3 7 | 1 1 | 129 | | -0.700268 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.028252 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029332 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028252 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449747 12.238251 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.750576884896361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8923 % Double Excitation Contribution (+/-): 0.3467 % / 0.7610 % ||T1||/||T2|| : 9.4488 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 | | 0.698010 | | 3 7 | 1 1 | 129 | | 0.698010 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.023305 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023443 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028970 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023443 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028970 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021049 ******************************************************************************* -------------------------- 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= 1.174138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356187775 11.8537899242 2 0.5877980013 15.9947972522 3 1.0164377238 27.6586774281 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.764705564346087 @@ 6 2 -197.612526340532412 @@ 6 3 -197.183886618057784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8360 % Double Excitation Contribution : 4.1640 % ||T1||/||T2|| : 4.7975 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 | | 0.957624 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.093846 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.074005 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.048253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4033 % Double Excitation Contribution : 4.5967 % ||T1||/||T2|| : 4.5558 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 | | 0.954624 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.100280 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.082515 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2129 % Double Excitation Contribution : 99.7871 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.017487 | | 1 6 | 3 1 | 84 | | -0.015555 | | 1 6 | 4 1 | 85 | | 0.010365 | | 2 5 | 1 1 | 67 | | 0.012688 | | 4 7 | 1 1 | 109 | | -0.015555 | | 5 2 | 1 1 | 31 | | -0.032168 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.381999 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.312553 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.822754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.009228 Printed all double excitations greater than 0.199787 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= 1.016438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435256 11.843923 2 0.587447 15.985250 3 1.032887 28.106293 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= 1.032887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435293 11.844915 2 0.587482 15.986208 3 1.031277 28.062486 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= 1.031277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435288 11.844795 2 0.587478 15.986080 3 1.031427 28.066568 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= 1.031427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435289 11.844806 2 0.587478 15.986092 3 1.031413 28.066188 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.168910883267557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9008 % Double Excitation Contribution : 4.0992 % ||T1||/||T2|| : 4.8368 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 | | 0.957916 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.092528 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.072669 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4863 % Double Excitation Contribution : 4.5137 % ||T1||/||T2|| : 4.5994 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 | | 0.955002 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.098889 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.081089 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1657 % Double Excitation Contribution : 99.8343 % ||T1||/||T2|| : 0.0407 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 | | -0.014189 | | 1 6 | 3 1 | 84 | | -0.015414 | | 1 6 | 4 1 | 85 | | 0.010160 | | 2 5 | 1 1 | 67 | | 0.015050 | | 4 7 | 1 1 | 109 | | -0.015414 | | 5 2 | 1 1 | 31 | | -0.024907 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.409600 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.275965 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.819256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.008142 Printed all double excitations greater than 0.199834 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= 0.587478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434511 11.823654 2 0.586704 15.965020 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= 0.586704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434510 11.823612 2 0.586702 15.964973 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.613622347881829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0593 % Double Excitation Contribution : 3.9407 % ||T1||/||T2|| : 4.9372 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 | | 0.958632 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.089299 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.069445 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6875 % Double Excitation Contribution : 4.3125 % ||T1||/||T2|| : 4.7104 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 | | 0.955919 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.095451 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.077607 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041533 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434306 11.818079 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434306 11.818069 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 -197.766018287510747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1022 % Double Excitation Contribution : 3.8978 % ||T1||/||T2|| : 4.9655 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 | | 0.958843 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.088422 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.068580 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 ******************************************************************************* -------------------------- 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= 1.127702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4206127612 11.4454554488 2 0.5851083040 15.9216068642 3 1.0053941859 27.3581674744 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.779711580661825 @@ 6 2 -197.615216037881623 @@ 6 3 -197.194930155988146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.3443 % / 0.9208 % ||T1||/||T2|| : 8.8343 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 | | 0.975248 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042721 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030608 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5282 % Double Excitation Contribution (+/-): 0.3994 % / 1.0724 % ||T1||/||T2|| : 8.1820 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 | | 0.974566 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.047337 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.035435 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.041943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4884 % Double Excitation Contribution (+/-): 3.4232 % / 96.0883 % ||T1||/||T2|| : 0.0701 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 | | 0.015894 | | 1 6 | 2 1 | 83 | | -0.029958 | | 1 6 | 3 1 | 84 | | 0.033597 | | 4 7 | 1 1 | 109 | | 0.033597 | | 5 2 | 1 1 | 31 | | -0.035742 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.531468 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.747191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.013978 Printed all double excitations greater than 0.199511 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= 1.005394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420305 11.437081 2 0.584812 15.913539 3 1.016936 27.672224 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= 1.016936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420330 11.437769 2 0.584836 15.914205 3 1.015895 27.643911 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= 1.015895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420325 11.437637 2 0.584831 15.914057 3 1.015989 27.646464 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.184335468804733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7510 % Double Excitation Contribution (+/-): 0.3398 % / 0.9092 % ||T1||/||T2|| : 8.8917 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 | | 0.975318 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042216 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030108 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.3927 % / 1.0569 % ||T1||/||T2|| : 8.2453 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 | | 0.974659 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046792 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.034883 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.041395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5103 % Double Excitation Contribution (+/-): 3.6034 % / 95.8862 % ||T1||/||T2|| : 0.0716 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 | | 0.014761 | | 1 6 | 2 1 | 83 | | -0.028705 | | 1 6 | 3 1 | 84 | | 0.036045 | | 4 7 | 1 1 | 109 | | 0.036045 | | 5 2 | 1 1 | 31 | | -0.035182 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.523560 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.748355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.014288 Printed all double excitations greater than 0.199489 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= 0.584831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419476 11.414522 2 0.584005 15.891581 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= 0.584005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419473 11.414445 2 0.584002 15.891492 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.616322733163230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8001 % Double Excitation Contribution (+/-): 0.3262 % / 0.8738 % ||T1||/||T2|| : 9.0741 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 | | 0.975537 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.040691 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.028636 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6177 % Double Excitation Contribution (+/-): 0.3730 % / 1.0093 % ||T1||/||T2|| : 8.4464 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 | | 0.974943 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.045115 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.033225 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.039714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023514 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419226 11.407722 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419225 11.407701 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.781099034171376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8150 % Double Excitation Contribution (+/-): 0.3220 % / 0.8630 % ||T1||/||T2|| : 9.1317 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 | | 0.975610 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.040225 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.028190 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021772 ******************************************************************************* -------------------------- 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= 1.174138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356187775 11.8537899242 2 0.5877980013 15.9947972522 3 1.0164377238 27.6586774281 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.764705564346087 @@ 7 2 -197.612526340532412 @@ 7 3 -197.183886618057841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8360 % Double Excitation Contribution : 4.1640 % ||T1||/||T2|| : 4.7975 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 | | 0.957624 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.048253 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.093846 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.074005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4033 % Double Excitation Contribution : 4.5967 % ||T1||/||T2|| : 4.5558 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 | | 0.954624 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.082515 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.100280 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2129 % Double Excitation Contribution : 99.7871 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.017487 | | 1 7 | 3 1 | 92 | | 0.015555 | | 1 7 | 4 1 | 93 | | 0.010365 | | 3 5 | 1 1 | 67 | | 0.012688 | | 4 6 | 1 1 | 82 | | -0.015555 | | 5 3 | 1 1 | 39 | | -0.032168 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.312553 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.381999 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.822754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.009228 Printed all double excitations greater than 0.199787 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= 1.016438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435256 11.843923 2 0.587447 15.985250 3 1.032887 28.106293 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= 1.032887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435293 11.844915 2 0.587482 15.986208 3 1.031277 28.062486 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= 1.031277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435288 11.844795 2 0.587478 15.986080 3 1.031427 28.066568 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= 1.031427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435289 11.844806 2 0.587478 15.986092 3 1.031413 28.066188 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.168910883267642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9008 % Double Excitation Contribution : 4.0992 % ||T1||/||T2|| : 4.8368 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 | | 0.957916 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047810 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.092528 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.072669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4863 % Double Excitation Contribution : 4.5137 % ||T1||/||T2|| : 4.5994 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 | | 0.955002 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.081089 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.098889 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1657 % Double Excitation Contribution : 99.8343 % ||T1||/||T2|| : 0.0407 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 | | -0.014189 | | 1 7 | 3 1 | 92 | | 0.015414 | | 1 7 | 4 1 | 93 | | 0.010160 | | 3 5 | 1 1 | 67 | | 0.015050 | | 4 6 | 1 1 | 82 | | -0.015414 | | 5 3 | 1 1 | 39 | | -0.024907 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.275965 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.409600 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.819256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.008142 Printed all double excitations greater than 0.199834 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= 0.587478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434511 11.823654 2 0.586704 15.965020 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= 0.586704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434510 11.823612 2 0.586702 15.964973 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.613622347881829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0593 % Double Excitation Contribution : 3.9407 % ||T1||/||T2|| : 4.9372 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 | | 0.958632 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046679 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.089299 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.069445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6875 % Double Excitation Contribution : 4.3125 % ||T1||/||T2|| : 4.7104 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 | | 0.955919 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.077607 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.095451 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041533 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434306 11.818079 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434306 11.818069 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 -197.766018287510747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1022 % Double Excitation Contribution : 3.8978 % ||T1||/||T2|| : 4.9655 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 | | 0.958843 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046362 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.088422 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.068580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 ******************************************************************************* -------------------------- 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= 1.127702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4206127612 11.4454554488 2 0.5851083040 15.9216068642 3 1.0053941859 27.3581674744 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.779711580661825 @@ 7 2 -197.615216037881623 @@ 7 3 -197.194930155988118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.3443 % / 0.9208 % ||T1||/||T2|| : 8.8343 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 | | 0.975248 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030608 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042721 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5282 % Double Excitation Contribution (+/-): 0.3994 % / 1.0724 % ||T1||/||T2|| : 8.1820 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 | | 0.974566 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.035435 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.041943 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.047337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4884 % Double Excitation Contribution (+/-): 3.4232 % / 96.0883 % ||T1||/||T2|| : 0.0701 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 | | 0.015894 | | 1 7 | 2 1 | 91 | | -0.029958 | | 1 7 | 3 1 | 92 | | -0.033597 | | 4 6 | 1 1 | 82 | | 0.033597 | | 5 3 | 1 1 | 39 | | -0.035742 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.531468 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.747191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.013978 Printed all double excitations greater than 0.199511 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= 1.005394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420305 11.437081 2 0.584812 15.913539 3 1.016936 27.672224 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= 1.016936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420330 11.437769 2 0.584836 15.914205 3 1.015895 27.643911 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= 1.015895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420325 11.437637 2 0.584831 15.914057 3 1.015989 27.646464 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.184335468804676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7510 % Double Excitation Contribution (+/-): 0.3398 % / 0.9092 % ||T1||/||T2|| : 8.8917 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 | | 0.975318 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030108 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042216 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.3927 % / 1.0569 % ||T1||/||T2|| : 8.2453 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 | | 0.974659 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.034883 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.041395 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5103 % Double Excitation Contribution (+/-): 3.6034 % / 95.8862 % ||T1||/||T2|| : 0.0716 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 | | 0.014761 | | 1 7 | 2 1 | 91 | | -0.028705 | | 1 7 | 3 1 | 92 | | -0.036045 | | 4 6 | 1 1 | 82 | | 0.036045 | | 5 3 | 1 1 | 39 | | -0.035182 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.523560 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.748355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.014288 Printed all double excitations greater than 0.199489 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= 0.584831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419476 11.414522 2 0.584005 15.891581 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= 0.584005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419473 11.414445 2 0.584002 15.891492 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.616322733163230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8001 % Double Excitation Contribution (+/-): 0.3262 % / 0.8738 % ||T1||/||T2|| : 9.0741 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 | | 0.975537 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.028636 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.040691 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6177 % Double Excitation Contribution (+/-): 0.3730 % / 1.0093 % ||T1||/||T2|| : 8.4464 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 | | 0.974943 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.033225 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.039714 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.045115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023514 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419226 11.407722 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419225 11.407701 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.781099034171376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8150 % Double Excitation Contribution (+/-): 0.3220 % / 0.8630 % ||T1||/||T2|| : 9.1317 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 | | 0.975610 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.028190 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.040225 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021772 ******************************************************************************* -------------------------- 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= 1.269941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4789177716 13.0320154876 2 0.4839752836 13.1696373894 3 0.9335781973 25.4039550159 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.721406570282937 @@ 8 2 -197.716349058294753 @@ 8 3 -197.266746144601683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7752 % Double Excitation Contribution : 4.2248 % ||T1||/||T2|| : 4.7613 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 | | 0.690222 | | 3 6 | 1 1 | 55 | | 0.690222 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.067723 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059898 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.067723 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9183 % Double Excitation Contribution : 4.0817 % ||T1||/||T2|| : 4.8476 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 | | 0.690638 | | 3 6 | 1 1 | 55 | | -0.690638 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.067832 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057791 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.067832 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution : 99.9922 % ||T1||/||T2|| : 0.0088 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 | | -0.005379 | | 2 7 | 3 1 | 72 | | -0.002284 | | 3 6 | 1 1 | 55 | | 0.005379 | | 3 6 | 3 1 | 57 | | 0.002284 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.688152 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.688152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.933578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478071 13.008963 2 0.483098 13.145778 3 0.970693 26.413901 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.970693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478153 13.011194 2 0.483183 13.148082 3 0.967092 26.315922 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478143 13.010923 2 0.483173 13.147798 3 0.967446 26.325557 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478144 13.010949 2 0.483174 13.147826 3 0.967412 26.324614 Converged root to diff. 0.000035 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.232912544380326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9215 % Double Excitation Contribution : 4.0785 % ||T1||/||T2|| : 4.8496 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 | | 0.690751 | | 3 6 | 1 1 | 55 | | 0.690751 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.065619 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.057784 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065619 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0622 % Double Excitation Contribution : 3.9378 % ||T1||/||T2|| : 4.9391 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 | | 0.691157 | | 3 6 | 1 1 | 55 | | -0.691157 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065720 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.055667 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065720 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0056 % Double Excitation Contribution : 99.9944 % ||T1||/||T2|| : 0.0075 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 | | -0.004098 | | 2 7 | 3 1 | 72 | | -0.002346 | | 3 6 | 1 1 | 55 | | 0.004098 | | 3 6 | 3 1 | 57 | | 0.002346 | | 6 3 | 1 1 | 32 | | -0.002035 | | 7 2 | 1 1 | 17 | | 0.002035 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.686395 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.686395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.483174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477275 12.987323 2 0.482273 13.123320 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= 0.482273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477274 12.987274 2 0.482271 13.123269 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.718053072374687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0907 % Double Excitation Contribution : 3.9093 % ||T1||/||T2|| : 4.9579 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 | | 0.691364 | | 3 6 | 1 1 | 55 | | 0.691364 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.063190 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055364 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063190 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.039544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2286 % Double Excitation Contribution : 3.7714 % ||T1||/||T2|| : 5.0513 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 | | 0.691760 | | 3 6 | 1 1 | 55 | | -0.691760 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063268 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.053238 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063268 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.053238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038840 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477264 12.987002 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.723060767860915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0907 % Double Excitation Contribution : 3.9093 % ||T1||/||T2|| : 4.9579 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 | | 0.691364 | | 3 6 | 1 1 | 55 | | 0.691364 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.063190 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055364 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063190 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.039544 ******************************************************************************* -------------------------- 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= 1.261648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4704842345 12.8025272686 2 0.4855084428 13.2113567754 3 0.9613313156 26.1591557807 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.729840107410922 @@ 8 2 -197.714815899023392 @@ 8 3 -197.238993026309174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.3350 % / 0.9751 % ||T1||/||T2|| : 8.6794 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 | | 0.699889 | | 3 6 | 1 1 | 55 | | 0.699889 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032681 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029471 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032681 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6077 % Double Excitation Contribution (+/-): 0.3587 % / 1.0336 % ||T1||/||T2|| : 8.4156 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 | | 0.700306 | | 3 6 | 1 1 | 55 | | -0.700306 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.032840 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030577 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032840 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0401 % / 99.9570 % ||T1||/||T2|| : 0.0054 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 | | -0.001638 | | 2 7 | 3 1 | 72 | | -0.001577 | | 3 6 | 1 1 | 55 | | -0.001638 | | 3 6 | 3 1 | 57 | | -0.001577 | | 6 3 | 1 1 | 32 | | -0.002900 | | 7 2 | 1 1 | 17 | | -0.002900 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.684738 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.684738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.001076 Printed all double excitations greater than 0.199997 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469629 12.779255 2 0.484710 13.189620 3 0.989951 26.937935 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.989951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469703 12.781268 2 0.484779 13.191498 3 0.987515 26.871645 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469691 12.780946 2 0.484767 13.191174 3 0.987724 26.877345 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469692 12.780973 2 0.484768 13.191202 3 0.987706 26.876855 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.212618054745377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.3229 % / 0.9422 % ||T1||/||T2|| : 8.8343 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 | | 0.700050 | | 3 6 | 1 1 | 55 | | 0.700050 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.031718 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028491 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.031718 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6560 % Double Excitation Contribution (+/-): 0.3456 % / 0.9984 % ||T1||/||T2|| : 8.5677 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 | | 0.700479 | | 3 6 | 1 1 | 55 | | -0.700479 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.031844 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029572 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.031844 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0436 % / 99.9535 % ||T1||/||T2|| : 0.0054 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 | | -0.001092 | | 2 7 | 3 1 | 72 | | -0.001617 | | 3 6 | 1 1 | 55 | | -0.001092 | | 3 6 | 3 1 | 57 | | -0.001617 | | 6 3 | 1 1 | 32 | | -0.003154 | | 7 2 | 1 1 | 17 | | -0.003154 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.683241 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.683241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.001083 Printed all double excitations greater than 0.199997 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= 0.484768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468668 12.753118 2 0.483813 13.165229 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= 0.483813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468665 12.753028 2 0.483810 13.165139 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.716514389182834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7939 % Double Excitation Contribution (+/-): 0.3073 % / 0.8988 % ||T1||/||T2|| : 9.0506 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 | | 0.700263 | | 3 6 | 1 1 | 55 | | 0.700263 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030441 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027205 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030441 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7195 % Double Excitation Contribution (+/-): 0.3286 % / 0.9519 % ||T1||/||T2|| : 8.7803 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 | | 0.700708 | | 3 6 | 1 1 | 55 | | -0.700708 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030532 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028254 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030532 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022632 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468647 12.752546 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.731676897684082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.3068 % / 0.8978 % ||T1||/||T2|| : 9.0561 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 | | 0.700268 | | 3 6 | 1 1 | 55 | | 0.700268 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030413 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027177 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030413 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021951 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.6589729126 Total MP2 energy: -198.1856180822 Total CC2 energy: -198.1875539472 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7029380 | 19.12792 | 154277.068 | 97.49 | | ^1Ag | 2 | 0.7810160 | 21.25253 | 171413.194 | 96.50 | | ^1Ag | 3 | 1.1014062 | 29.97079 | 241730.726 | 96.33 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6670847 | 18.15230 | 146408.173 | 99.17 | | ^3Ag | 2 | 0.6876186 | 18.71105 | 150914.833 | 99.06 | | ^3Ag | 3 | 1.0376008 | 28.23455 | 227727.043 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4279409 | 11.64486 | 93922.160 | 96.28 | | ^1B3u | 2 | 1.0120923 | 27.54043 | 222128.577 | 96.68 | | ^1B3u | 3 | 1.1126597 | 30.27701 | 244200.583 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4152331 | 11.29907 | 91133.129 | 98.75 | | ^3B3u | 2 | 0.9861433 | 26.83432 | 216433.432 | 99.00 | | ^3B3u | 3 | 1.1029681 | 30.01329 | 242073.525 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4279409 | 11.64486 | 93922.160 | 96.28 | | ^1B2u | 2 | 1.0120923 | 27.54043 | 222128.577 | 96.68 | | ^1B2u | 3 | 1.1126597 | 30.27701 | 244200.583 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4152331 | 11.29907 | 91133.129 | 98.75 | | ^3B2u | 2 | 0.9861433 | 26.83432 | 216433.432 | 99.00 | | ^3B2u | 3 | 1.1029681 | 30.01329 | 242073.525 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7019324 | 19.10055 | 154056.362 | 97.08 | | ^1B1g | 2 | 0.7029380 | 19.12792 | 154277.050 | 96.84 | | ^1B1g | 3 | 1.2411803 | 33.77423 | 272407.590 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6876188 | 18.71106 | 150914.890 | 99.06 | | ^3B1g | 2 | 0.7021165 | 19.10556 | 154096.755 | 98.96 | | ^3B1g | 3 | 1.2336577 | 33.56953 | 270756.557 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4702610 | 12.79645 | 103210.369 | 96.90 | | ^1B1u | 2 | 0.4909183 | 13.35857 | 107744.120 | 96.60 | | ^1B1u | 3 | 1.0531541 | 28.65778 | 231140.596 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4428488 | 12.05053 | 97194.077 | 99.05 | | ^3B1u | 2 | 0.4612516 | 12.55129 | 101233.028 | 98.97 | | ^3B1u | 3 | 1.0294336 | 28.01231 | 225934.554 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4284708 | 11.65928 | 94038.478 | 96.94 | | ^1B2g | 2 | 0.5782206 | 15.73418 | 126904.749 | 96.56 | | ^1B2g | 3 | 1.1748093 | 31.96819 | 257840.825 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4131085 | 11.24125 | 90666.835 | 99.00 | | ^3B2g | 2 | 0.5754580 | 15.65901 | 126298.434 | 98.83 | | ^3B2g | 3 | 1.1299038 | 30.74625 | 247985.209 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4284708 | 11.65928 | 94038.478 | 96.94 | | ^1B3g | 2 | 0.5782206 | 15.73418 | 126904.749 | 96.56 | | ^1B3g | 3 | 1.1748093 | 31.96819 | 257840.825 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4131085 | 11.24125 | 90666.835 | 99.00 | | ^3B3g | 2 | 0.5754580 | 15.65901 | 126298.434 | 98.83 | | ^3B3g | 3 | 1.1299038 | 30.74625 | 247985.209 | 99.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4702624 | 12.79649 | 103210.655 | 96.90 | | ^1Au | 2 | 0.4748677 | 12.92181 | 104221.409 | 96.98 | | ^1Au | 3 | 1.4748741 | 40.13337 | 323697.457 | 94.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4612515 | 12.55129 | 101232.999 | 98.97 | | ^3Au | 2 | 0.4762592 | 12.95967 | 104526.801 | 98.91 | | ^3Au | 3 | 1.4668898 | 39.91610 | 321945.090 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.4846158982 2 ^1Ag -197.4065379633 3 ^1Ag -197.0861477068 1 ^3Ag -197.5204692190 2 ^3Ag -197.4999353653 3 ^3Ag -197.1499531823 1 ^1B3u -197.7596130932 2 ^1B3u -197.1754616739 3 ^1B3u -197.0748942105 1 ^3B3u -197.7723208555 2 ^3B3u -197.2014106638 3 ^3B3u -197.0845858023 1 ^1B2u -197.7596130932 2 ^1B2u -197.1754616739 3 ^1B2u -197.0748942105 1 ^3B2u -197.7723208555 2 ^3B2u -197.2014106638 3 ^3B2u -197.0845858023 1 ^1B1g -197.4856215059 2 ^1B1g -197.4846159809 3 ^1B1g -196.9463736295 1 ^3B1g -197.4999351083 2 ^3B1g -197.4854374618 3 ^3B1g -196.9538962901 1 ^1B1u -197.7172929002 2 ^1B1u -197.6966356122 3 ^1B1u -197.1343998900 1 ^3B1u -197.7447051453 2 ^3B1u -197.7263023304 3 ^3B1u -197.1581203627 1 ^1B2g -197.7590831093 2 ^1B2g -197.6093333612 3 ^1B2g -197.0127446957 1 ^3B2g -197.7744454484 2 ^3B2g -197.6120959346 3 ^3B2g -197.0576501862 1 ^1B3g -197.7590831093 2 ^1B3g -197.6093333612 3 ^1B3g -197.0127446957 1 ^3B3g -197.7744454484 2 ^3B3g -197.6120959346 3 ^3B3g -197.0576501862 1 ^1Au -197.7172915952 2 ^1Au -197.7126862610 3 ^1Au -196.7126798004 1 ^3Au -197.7263024586 2 ^3Au -197.7112947952 3 ^3Au -196.7206641722 Total SCF energy: -197.6589729126 Total RSTAR energy: -198.1875539472 Total CCSD energy: -198.1883157147 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7065989 | 19.22753 | 155080.534 | 97.46 | | ^1Ag | 2 | 0.7956869 | 21.65174 | 174633.088 | 96.98 | | ^1Ag | 3 | 1.1090349 | 30.17837 | 243405.017 | 95.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6696991 | 18.22344 | 146981.965 | 99.25 | | ^3Ag | 2 | 0.6911530 | 18.80723 | 151690.555 | 99.13 | | ^3Ag | 3 | 1.0415273 | 28.34140 | 228588.810 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4387245 | 11.93830 | 96288.905 | 96.68 | | ^1B3u | 2 | 1.0177393 | 27.69410 | 223367.961 | 96.57 | | ^1B3u | 3 | 1.1182576 | 30.42934 | 245429.167 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4250482 | 11.56615 | 93287.292 | 98.96 | | ^3B3u | 2 | 0.9906438 | 26.95679 | 217421.184 | 99.07 | | ^3B3u | 3 | 1.1077356 | 30.14302 | 243119.855 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4387245 | 11.93830 | 96288.905 | 96.68 | | ^1B2u | 2 | 1.0177393 | 27.69410 | 223367.961 | 96.57 | | ^1B2u | 3 | 1.1182576 | 30.42934 | 245429.167 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4250482 | 11.56615 | 93287.292 | 98.96 | | ^3B2u | 2 | 0.9906438 | 26.95679 | 217421.184 | 99.07 | | ^3B2u | 3 | 1.1077356 | 30.14302 | 243119.855 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7059048 | 19.20865 | 154928.194 | 97.10 | | ^1B1g | 2 | 0.7065996 | 19.22755 | 155080.694 | 96.80 | | ^1B1g | 3 | 1.2122332 | 32.98654 | 266054.443 | 10.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6911551 | 18.80729 | 151691.006 | 99.13 | | ^3B1g | 2 | 0.7057798 | 19.20524 | 154900.751 | 99.04 | | ^3B1g | 3 | 1.2374434 | 33.67255 | 271587.434 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4754957 | 12.93890 | 104359.244 | 96.97 | | ^1B1u | 2 | 0.4982561 | 13.55824 | 109354.583 | 96.77 | | ^1B1u | 3 | 1.0652053 | 28.98571 | 233785.540 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4467927 | 12.15785 | 98059.655 | 99.15 | | ^3B1u | 2 | 0.4662638 | 12.68768 | 102333.069 | 99.08 | | ^3B1u | 3 | 1.0383221 | 28.25418 | 227885.361 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4332827 | 11.79022 | 95094.558 | 96.95 | | ^1B2g | 2 | 0.5853632 | 15.92854 | 128472.362 | 96.76 | | ^1B2g | 3 | 1.1741384 | 31.94993 | 257693.594 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4174494 | 11.35938 | 91619.546 | 99.08 | | ^3B2g | 2 | 0.5820178 | 15.83751 | 127738.130 | 98.98 | | ^3B2g | 3 | 1.1277020 | 30.68633 | 247501.986 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4332827 | 11.79022 | 95094.558 | 96.95 | | ^1B3g | 2 | 0.5853632 | 15.92854 | 128472.362 | 96.76 | | ^1B3g | 3 | 1.1741384 | 31.94993 | 257693.594 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4174494 | 11.35938 | 91619.546 | 99.08 | | ^3B3g | 2 | 0.5820178 | 15.83751 | 127738.130 | 98.98 | | ^3B3g | 3 | 1.1277020 | 30.68633 | 247501.986 | 99.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4754959 | 12.93890 | 104359.293 | 96.97 | | ^1Au | 2 | 0.4803571 | 13.07118 | 105426.189 | 97.09 | | ^1Au | 3 | 1.2699411 | 34.55686 | 278719.858 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4662673 | 12.68778 | 102333.832 | 99.08 | | ^3Au | 2 | 0.4817723 | 13.10969 | 105736.806 | 99.03 | | ^3Au | 3 | 1.2616481 | 34.33119 | 276899.739 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.4817168031 2 ^1Ag -197.3926288128 3 ^1Ag -197.0792808425 1 ^3Ag -197.5186166018 2 ^3Ag -197.4971626833 3 ^3Ag -197.1467884517 1 ^1B3u -197.7495911773 2 ^1B3u -197.1705763918 3 ^1B3u -197.0700581386 1 ^3B3u -197.7632675335 2 ^3B3u -197.1976719020 3 ^3B3u -197.0805801385 1 ^1B2u -197.7495911773 2 ^1B2u -197.1705763918 3 ^1B2u -197.0700581386 1 ^3B2u -197.7632675335 2 ^3B2u -197.1976719020 3 ^3B2u -197.0805801385 1 ^1B1g -197.4824109177 2 ^1B1g -197.4817160743 3 ^1B1g -196.9760824676 1 ^3B1g -197.4971606321 2 ^3B1g -197.4825359544 3 ^3B1g -196.9508723035 1 ^1B1u -197.7128200064 2 ^1B1u -197.6900595690 3 ^1B1u -197.1231104080 1 ^3B1u -197.7415230472 2 ^3B1u -197.7220519407 3 ^3B1u -197.1499936027 1 ^1B2g -197.7550330250 2 ^1B2g -197.6029525557 3 ^1B2g -197.0141772986 1 ^3B2g -197.7708663414 2 ^3B2g -197.6062979630 3 ^3B2g -197.0606136797 1 ^1B3g -197.7550330250 2 ^1B3g -197.6029525557 3 ^1B3g -197.0141772986 1 ^3B3g -197.7708663414 2 ^3B3g -197.6062979630 3 ^3B3g -197.0606136797 1 ^1Au -197.7128197824 2 ^1Au -197.7079586506 3 ^1Au -196.9183745886 1 ^3Au -197.7220484644 2 ^3Au -197.7065433728 3 ^3Au -196.9266676586 Total SCF energy: -197.6589729126 Total RSTAR energy: -198.1883157147 Total CC3 energy: -198.2003243419 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7080416 | 19.26679 | 155397.165 | 96.83 | | ^1Ag | 2 | 0.7956031 | 21.64946 | 174614.700 | 95.81 | | ^1Ag | 3 | 1.0022143 | 27.27164 | 219960.619 | 3.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6729566 | 18.31208 | 147696.897 | 99.06 | | ^3Ag | 2 | 0.6935193 | 18.87162 | 152209.893 | 98.89 | | ^3Ag | 3 | 1.0417939 | 28.34865 | 228647.322 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4400761 | 11.97508 | 96585.549 | 95.54 | | ^1B3u | 2 | 0.9856660 | 26.82134 | 216328.684 | 0.91 | | ^1B3u | 3 | 1.0169754 | 27.67331 | 223200.290 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4271722 | 11.62395 | 93753.451 | 98.58 | | ^3B3u | 2 | 0.9684706 | 26.35343 | 212554.730 | 0.74 | | ^3B3u | 3 | 0.9902310 | 26.94556 | 217330.576 | 95.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4400761 | 11.97508 | 96585.549 | 95.54 | | ^1B2u | 2 | 0.9856660 | 26.82134 | 216328.684 | 0.91 | | ^1B2u | 3 | 1.0169754 | 27.67331 | 223200.290 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4271722 | 11.62395 | 93753.451 | 98.58 | | ^3B2u | 2 | 0.9684706 | 26.35343 | 212554.730 | 0.74 | | ^3B2u | 3 | 0.9902310 | 26.94556 | 217330.576 | 95.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7077746 | 19.25953 | 155338.558 | 96.26 | | ^1B1g | 2 | 0.7080407 | 19.26677 | 155396.976 | 95.90 | | ^1B1g | 3 | 0.9679600 | 26.33953 | 212442.654 | 0.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6935236 | 18.87174 | 152210.837 | 98.89 | | ^3B1g | 2 | 0.7077052 | 19.25764 | 155323.326 | 98.77 | | ^3B1g | 3 | 0.9219622 | 25.08787 | 202347.315 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4772699 | 12.98718 | 104748.643 | 96.09 | | ^1B1u | 2 | 0.4995882 | 13.59449 | 109646.929 | 95.76 | | ^1B1u | 3 | 1.0428049 | 28.37616 | 228869.210 | 20.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4497475 | 12.23825 | 98708.156 | 98.89 | | ^3B1u | 2 | 0.4686397 | 12.75234 | 102854.527 | 98.80 | | ^3B1u | 3 | 1.0218806 | 27.80679 | 224276.874 | 35.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4343061 | 11.81807 | 95319.160 | 96.10 | | ^1B2g | 2 | 0.5867020 | 15.96497 | 128766.203 | 95.69 | | ^1B2g | 3 | 1.0314135 | 28.06619 | 226369.087 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4192253 | 11.40770 | 92009.319 | 98.81 | | ^3B2g | 2 | 0.5840016 | 15.89149 | 128173.537 | 98.62 | | ^3B2g | 3 | 1.0159889 | 27.64646 | 222983.781 | 0.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4343061 | 11.81807 | 95319.160 | 96.10 | | ^1B3g | 2 | 0.5867020 | 15.96497 | 128766.203 | 95.69 | | ^1B3g | 3 | 1.0314135 | 28.06619 | 226369.087 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4192253 | 11.40770 | 92009.319 | 98.81 | | ^3B3g | 2 | 0.5840016 | 15.89149 | 128173.537 | 98.62 | | ^3B3g | 3 | 1.0159889 | 27.64646 | 222983.781 | 0.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4772636 | 12.98700 | 104747.246 | 96.09 | | ^1Au | 2 | 0.4822713 | 13.12327 | 105846.308 | 96.23 | | ^1Au | 3 | 0.9674118 | 26.32461 | 212322.346 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4686474 | 12.75255 | 102856.224 | 98.80 | | ^3Au | 2 | 0.4838100 | 13.16514 | 106184.010 | 98.72 | | ^3Au | 3 | 0.9877063 | 26.87686 | 216776.471 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.4922827536 2 ^1Ag -197.4047212216 3 ^1Ag -197.1981100116 1 ^3Ag -197.5273677590 2 ^3Ag -197.5068050348 3 ^3Ag -197.1585304768 1 ^1B3u -197.7602481944 2 ^1B3u -197.2146583229 3 ^1B3u -197.1833489844 1 ^3B3u -197.7731521836 2 ^3B3u -197.2318537254 3 ^3B3u -197.2100933669 1 ^1B2u -197.7602481944 2 ^1B2u -197.2146583229 3 ^1B2u -197.1833489844 1 ^3B2u -197.7731521836 2 ^3B2u -197.2318537254 3 ^3B2u -197.2100933669 1 ^1B1g -197.4925497881 2 ^1B1g -197.4922836161 3 ^1B1g -197.2323643800 1 ^3B1g -197.5068007344 2 ^3B1g -197.4926191882 3 ^3B1g -197.2783621286 1 ^1B1u -197.7230544041 2 ^1B1u -197.7007361671 3 ^1B1u -197.1575194824 1 ^3B1u -197.7505768849 2 ^3B1u -197.7316846282 3 ^3B1u -197.1784437054 1 ^1B2g -197.7660182875 2 ^1B2g -197.6136223479 3 ^1B2g -197.1689108833 1 ^3B2g -197.7810990342 2 ^3B2g -197.6163227332 3 ^3B2g -197.1843354688 1 ^1B3g -197.7660182875 2 ^1B3g -197.6136223479 3 ^1B3g -197.1689108833 1 ^3B3g -197.7810990342 2 ^3B3g -197.6163227332 3 ^3B3g -197.1843354688 1 ^1Au -197.7230607679 2 ^1Au -197.7180530724 3 ^1Au -197.2329125444 1 ^3Au -197.7316768977 2 ^3Au -197.7165143892 3 ^3Au -197.2126180547 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 144955.983 36368.784 Date and time (Linux) : Thu Jan 23 06:10:45 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 40 hours 15 minutes 59 seconds Total wall time used in DALTON: 10 hours 6 minutes 10 seconds Date and time (Linux) : Thu Jan 23 06:10:45 2020 Host name : nazare092.cluster