************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:05:39 2020 Host name : nazare063.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.10000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.874629 0.000000 1.000000 0.000000 IC 12.874629 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39253.87 MHz ( 1.309368 cm-1) @ Nuclear repulsion energy : 36.818181818182 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.43 seconds Total CPU time used in HERMIT: 2.64 seconds Total wall time used in HERMIT: 0.67 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 -26.391465 -1.938391 -0.768459 Huckel EHT eigenvalues for symmetry : 2 -0.840192 Huckel EHT eigenvalues for symmetry : 3 -0.840192 Huckel EHT eigenvalues for symmetry : 5 -26.392756 -1.391026 -0.488304 Huckel EHT eigenvalues for symmetry : 6 -0.619808 Huckel EHT eigenvalues for symmetry : 7 -0.619808 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.479199533 3.08D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997272 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.720345514 6.83D-01 -2.41D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993595 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.734892259 1.51D-01 -1.45D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997924 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.736192675 4.89D-02 -1.30D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996359 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.736302609 7.41D-03 -1.10D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996781 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.736305391 8.89D-04 -2.78D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996729 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.736305444 1.04D-04 -5.28D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996733 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.736305445 1.03D-05 -7.45D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996732 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.736305445 9.76D-07 -7.39D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.736305444891 9.76D-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 -26.40093198 -1.95019314 -0.85411412 0.45932582 0.62921862 1.37954700 1.92789956 2.03051237 2.57980109 4.08401232 4.64552950 5.04402687 5.18702925 5.19902301 6.78855810 10.63324937 11.10395930 11.86371512 11.90605786 14.69803842 14.86529085 15.12996874 15.13714159 2 B3u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297 4.28250507 5.12414170 5.64333385 11.30661721 11.52839618 14.33910924 14.76037361 15.08988177 15.94690158 31.17569342 33.83054159 3 B2u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297 4.28250507 5.12414170 5.64333385 11.30661721 11.52839618 14.33910924 14.76037361 15.08988177 15.94690158 31.17569342 33.83054159 4 B1g 1.37954700 4.08401232 5.18702925 11.10395930 11.86371512 14.86529085 15.12996874 31.16424701 5 B1u -26.40042377 -1.41399076 0.31228639 0.60027431 0.95275859 1.81257622 1.97696709 2.42537258 3.95340115 4.74630273 5.24731671 5.37883549 5.51940484 6.91050298 8.43345506 11.48984541 11.94843148 13.12808101 13.21609001 14.58876499 14.96226038 15.67230146 6 B2g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164 5.22676185 5.59298491 6.75912173 12.23784412 13.80916634 14.36844628 15.26286191 15.71241768 16.93157710 31.77734723 34.30575849 7 B3g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164 5.22676185 5.59298491 6.75912173 12.23784412 13.80916634 14.36844628 15.26286191 15.71241768 16.93157710 31.77734723 34.30575849 8 Au 1.81257622 5.24731671 5.51940484 11.94843148 13.21609001 14.96226038 15.67230146 31.44084644 E(LUMO) : 0.31228639 au (symmetry 5) - E(HOMO) : -0.59919777 au (symmetry 7) ------------------------------------------ gap : 0.91148416 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.594 0.319 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.736305444891 @ Nuclear repulsion: 36.818181818182 @ Electronic energy: -235.554487263073 @ Final gradient norm: 0.000000975581 Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0079 0.0035 0.0867 -0.0153 -0.0000 0.1940 2 F :s 0.0052 0.6235 0.2227 0.0613 -0.0314 -0.0000 1.1033 3 F :s -0.0001 0.0049 -0.0201 -0.8712 0.2132 -0.0000 -2.0214 4 F :s -0.0016 -0.0123 0.0162 0.0626 -0.0141 0.0000 2.0691 5 F :s -0.0020 -0.0635 0.1640 3.0741 -0.4116 0.0000 3.2961 6 F :pz -0.0072 -0.1696 0.6484 -0.1250 -0.1839 -0.0000 -0.0727 7 F :pz 0.0036 -0.0118 -0.0037 0.1089 0.5555 -0.0000 -0.5886 8 F :pz 0.0042 0.0281 0.0039 -0.5574 -2.5309 0.0000 2.4111 9 F :pz 0.0016 0.0314 -0.0446 0.2592 1.4552 0.0000 -0.7126 10 F :dxx -0.0005 0.0008 0.0010 -0.0315 0.0050 0.0042 -0.0679 11 F :dyy -0.0005 0.0008 0.0010 -0.0315 0.0050 -0.0042 -0.0679 12 F :dzz -0.0001 0.0029 -0.0030 -0.0318 0.0077 0.0000 -0.0582 13 F :dxx 0.0010 -0.0026 0.0008 -0.0582 0.0090 0.0262 -0.1535 14 F :dyy 0.0010 -0.0026 0.0008 -0.0582 0.0090 -0.0262 -0.1535 15 F :dzz -0.0008 0.0049 -0.0091 -0.0667 0.0349 -0.0000 -0.1396 16 F :dxx 0.0000 0.0008 -0.0092 -0.5761 0.1573 0.3314 -1.2810 17 F :dyy 0.0000 0.0008 -0.0092 -0.5761 0.1573 -0.3314 -1.2810 18 F :dzz 0.0001 0.0102 -0.0278 -0.5784 0.1384 -0.0000 -0.8843 19 F :fxxz -0.0001 0.0004 -0.0005 0.0032 0.0134 -0.0003 -0.0103 20 F :fyyz -0.0001 0.0004 -0.0005 0.0032 0.0134 0.0003 -0.0103 21 F :fzzz -0.0001 -0.0006 0.0011 0.0034 0.0102 0.0000 -0.0081 22 F :fxxz -0.0002 -0.0012 -0.0032 0.0536 0.2712 -0.0052 -0.2700 23 F :fyyz -0.0002 -0.0012 -0.0032 0.0536 0.2712 0.0052 -0.2700 24 F :fzzz -0.0002 -0.0052 0.0021 0.0588 0.2617 -0.0000 -0.2606 25 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 -0.0067 -0.0217 26 F :g500 -0.0003 0.0005 -0.0001 -0.0212 0.0043 -0.0000 -0.0434 27 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 -0.0069 -0.0491 28 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 0.0067 -0.0217 29 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 0.0069 -0.0491 30 F :g500 0.0000 0.0009 -0.0008 -0.0105 0.0031 0.0000 -0.0258 Orbital 8 9 10 11 12 13 1 F :s -0.1232 -0.0334 0.0000 -0.0336 0.4020 -0.0000 2 F :s -0.7672 -0.2447 0.0000 0.1890 0.8810 -0.0000 3 F :s 1.1203 0.4999 -0.0000 0.8187 -5.6212 0.0000 4 F :s -1.5377 -1.6406 0.0000 -1.8777 9.3177 -0.0000 5 F :s -1.4289 0.2086 -0.0000 0.0514 2.9214 -0.0000 6 F :pz -0.4088 0.4382 -0.0000 -0.6542 -0.0842 0.0000 7 F :pz -1.1573 1.5392 0.0000 0.3486 -0.2109 0.0000 8 F :pz 5.1811 -5.5535 -0.0000 -0.8051 0.7549 -0.0000 9 F :pz -0.9446 0.2046 0.0000 -0.0082 -0.1082 -0.0000 10 F :dxx 0.0369 0.0144 -0.0067 0.0552 -0.1638 0.0733 11 F :dyy 0.0369 0.0144 0.0067 0.0552 -0.1638 -0.0733 12 F :dzz 0.0421 0.0024 -0.0000 -0.0499 -0.1828 0.0000 13 F :dxx 0.0684 0.0048 0.0080 0.0637 -0.4072 0.0190 14 F :dyy 0.0684 0.0048 -0.0080 0.0637 -0.4072 -0.0190 15 F :dzz 0.0971 0.1136 -0.0000 0.0582 -0.4753 0.0000 16 F :dxx 0.4191 -0.0920 0.0816 -0.0838 -1.5031 -0.2222 17 F :dyy 0.4191 -0.0920 -0.0816 -0.0838 -1.5031 0.2222 18 F :dzz 0.8663 0.6609 -0.0000 0.4769 -1.4999 0.0000 19 F :fxxz -0.0252 0.0213 -0.0287 0.0056 -0.0014 -0.0039 20 F :fyyz -0.0252 0.0213 0.0287 0.0056 -0.0014 0.0039 21 F :fzzz -0.0224 0.0205 0.0000 0.0104 0.0027 -0.0000 22 F :fxxz -0.5515 0.6549 0.3266 0.1315 -0.1500 0.0282 23 F :fyyz -0.5515 0.6549 -0.3266 0.1315 -0.1500 -0.0282 24 F :fzzz -0.5505 0.6647 0.0000 0.2283 -0.0406 0.0000 25 F :g500 0.0158 0.0121 -0.0058 0.0295 -0.0582 0.0472 26 F :g500 0.0317 0.0242 -0.0000 0.0590 -0.1163 0.0000 27 F :g500 0.0211 -0.0027 -0.0092 -0.0183 -0.1266 0.0545 28 F :g500 0.0158 0.0121 0.0058 0.0295 -0.0582 -0.0472 29 F :g500 0.0211 -0.0027 0.0092 -0.0183 -0.1266 -0.0545 30 F :g500 0.0082 -0.0093 0.0000 -0.0352 -0.0720 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6733 0.3089 0.1900 -0.7131 0.2505 0.0000 -0.5618 2 F :px -0.0038 -0.4983 0.0054 -1.6209 -0.2719 -0.0000 1.2552 3 F :px 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821 4 F :px -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 -0.0000 0.6513 5 F :dxz -0.0034 -0.0022 0.0100 0.0012 0.0701 -0.0000 0.0322 6 F :dxz -0.0050 -0.0010 0.0670 0.0164 0.0039 0.0000 0.0139 7 F :dxz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204 8 F :fxxx -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701 9 F :fxyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701 10 F :fxzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 0.0000 0.0766 11 F :fxxx -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451 12 F :fxyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451 13 F :fxzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205 14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172 15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172 16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 -0.0000 0.0214 Orbital 8 9 10 11 1 F :px 0.0088 -0.3220 -0.0000 5.3131 2 F :px -0.0931 0.0781 0.0000 -2.5312 3 F :px 0.3639 1.0139 0.0000 -5.7508 4 F :px 0.0024 0.0076 0.0000 -1.0881 5 F :dxz 0.1436 -0.0213 0.0000 -0.0193 6 F :dxz -0.0486 0.5600 -0.0000 0.2694 7 F :dxz -0.4383 -0.0722 -0.0000 -0.0040 8 F :fxxx 0.0011 -0.0434 -0.0025 0.0357 9 F :fxyy 0.0011 -0.0434 0.0074 0.0357 10 F :fxzz -0.0264 0.0727 0.0000 0.0748 11 F :fxxx -0.1520 -0.1139 -0.0070 0.5657 12 F :fxyy -0.1520 -0.1139 0.0210 0.5657 13 F :fxzz 0.2154 -0.1792 -0.0000 0.5289 14 F :g500 0.0839 0.0964 -0.1420 -0.0309 15 F :g500 0.0839 0.0964 0.4260 -0.0309 16 F :g500 0.1134 -0.2477 0.0000 -0.0327 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6733 0.3089 0.1900 -0.7131 0.2505 -0.0000 -0.5618 2 F :py -0.0038 -0.4983 0.0054 -1.6209 -0.2719 0.0000 1.2552 3 F :py 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821 4 F :py -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 0.0000 0.6513 5 F :dyz -0.0034 -0.0022 0.0100 0.0012 0.0701 0.0000 0.0322 6 F :dyz -0.0050 -0.0010 0.0670 0.0164 0.0039 -0.0000 0.0139 7 F :dyz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204 8 F :fxxy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701 9 F :fyyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701 10 F :fyzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 -0.0000 0.0766 11 F :fxxy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451 12 F :fyyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451 13 F :fyzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205 14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172 15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172 16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 0.0000 0.0214 Orbital 8 9 10 11 1 F :py 0.0088 -0.3220 -0.0000 5.3131 2 F :py -0.0931 0.0781 0.0000 -2.5312 3 F :py 0.3639 1.0139 0.0000 -5.7508 4 F :py 0.0024 0.0076 0.0000 -1.0881 5 F :dyz 0.1436 -0.0213 0.0000 -0.0193 6 F :dyz -0.0486 0.5600 -0.0000 0.2694 7 F :dyz -0.4383 -0.0722 -0.0000 -0.0040 8 F :fxxy 0.0011 -0.0434 0.0074 0.0357 9 F :fyyy 0.0011 -0.0434 -0.0025 0.0357 10 F :fyzz -0.0264 0.0727 0.0000 0.0748 11 F :fxxy -0.1520 -0.1139 0.0210 0.5657 12 F :fyyy -0.1520 -0.1139 -0.0070 0.5657 13 F :fyzz 0.2154 -0.1792 -0.0000 0.5289 14 F :g500 0.0839 0.0964 0.4260 -0.0309 15 F :g500 0.0839 0.0964 -0.1420 -0.0309 16 F :g500 0.1134 -0.2477 0.0000 -0.0327 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0084 -0.0134 0.1467 -0.0059 0.0000 -0.1790 -0.0409 2 F :dxy 0.0524 0.0160 0.0381 -0.1399 -0.0000 3.9001 0.9803 3 F :dxy 0.6629 0.1632 -0.4444 0.0004 -0.0000 0.1054 -0.0041 4 F :fxyz -0.0006 -0.0573 -0.0077 -0.0173 0.0000 -0.1989 0.7867 5 F :fxyz -0.0104 0.6531 0.0564 0.0858 -0.0000 0.0785 -0.3059 6 F :g500 -0.0135 -0.0117 0.0945 -0.0596 -0.2038 -0.4977 -0.1244 7 F :g500 -0.0135 -0.0117 0.0945 -0.0596 0.2038 -0.4977 -0.1244 8 F :g500 -0.0138 -0.0183 0.1090 0.4536 0.0000 -0.4696 -0.1242 Orbital 8 1 F :dxy -3.7844 2 F :dxy 15.3286 3 F :dxy -0.4267 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6424 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0037 0.0041 -0.0306 0.0977 -0.0000 -0.0907 2 F :s 0.0052 0.6955 -0.3075 -0.1841 0.1330 -0.0000 -0.4932 3 F :s -0.0001 0.0069 0.0614 0.0879 -1.3835 -0.0000 0.3154 4 F :s -0.0012 0.0108 -0.0118 0.1255 -1.2464 0.0000 0.4634 5 F :s -0.0015 0.0315 -2.0317 1.1640 12.6830 -0.0000 1.6954 6 F :pz -0.0068 0.1640 0.5140 0.6300 0.0811 -0.0000 -0.7571 7 F :pz 0.0041 -0.0014 0.0712 -0.1324 -0.0666 -0.0000 -0.2394 8 F :pz 0.0012 -0.0257 -0.2796 0.6464 0.2326 0.0000 0.6588 9 F :pz 0.0014 -0.0229 1.4644 -1.6882 -3.6923 0.0000 -1.4742 10 F :dxx -0.0005 0.0023 -0.0018 0.0054 -0.0398 -0.0021 0.0172 11 F :dyy -0.0005 0.0023 -0.0018 0.0054 -0.0398 0.0021 0.0172 12 F :dzz -0.0001 0.0002 -0.0046 0.0193 -0.0333 -0.0000 0.0538 13 F :dxx 0.0010 -0.0001 -0.0032 0.0145 -0.0920 -0.0396 0.0489 14 F :dyy 0.0010 -0.0001 -0.0032 0.0145 -0.0920 0.0396 0.0489 15 F :dzz -0.0008 -0.0013 0.0345 -0.0396 -0.1369 -0.0000 -0.1106 16 F :dxx 0.0001 0.0056 0.0743 0.0149 -1.2179 -0.4280 0.0805 17 F :dyy 0.0001 0.0056 0.0743 0.0149 -1.2179 0.4280 0.0805 18 F :dzz 0.0006 -0.0011 -0.0800 0.4103 -0.9726 0.0000 1.5064 19 F :fxxz -0.0001 0.0000 0.0049 -0.0092 -0.0017 0.0000 -0.0251 20 F :fyyz -0.0001 0.0000 0.0049 -0.0092 -0.0017 -0.0000 -0.0251 21 F :fzzz -0.0001 0.0004 0.0025 -0.0046 -0.0004 0.0000 -0.0109 22 F :fxxz 0.0001 0.0010 0.0418 -0.0786 -0.0220 -0.0033 -0.1697 23 F :fyyz 0.0001 0.0010 0.0418 -0.0786 -0.0220 0.0033 -0.1697 24 F :fzzz 0.0000 0.0019 0.0704 -0.1399 -0.0697 -0.0000 -0.3537 25 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 0.0091 0.0035 26 F :g500 -0.0003 0.0008 0.0011 0.0017 -0.0294 -0.0000 0.0070 27 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 0.0078 0.0143 28 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 -0.0091 0.0035 29 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 -0.0078 0.0143 30 F :g500 0.0000 0.0001 -0.0034 0.0096 -0.0087 0.0000 0.0266 Orbital 8 9 10 11 12 1 F :s -0.2166 0.0576 0.0214 -0.0000 0.3904 2 F :s -1.2631 0.2705 0.0204 -0.0000 0.8542 3 F :s 2.9352 -0.9904 1.6329 -0.0000 -6.7434 4 F :s -1.5605 -2.0279 -3.3485 0.0000 9.7785 5 F :s -12.7010 -0.6674 -5.0889 -0.0000 9.2610 6 F :pz 0.0937 0.2813 -0.2702 -0.0000 -0.1663 7 F :pz 0.0356 -5.2680 0.0449 0.0000 0.2209 8 F :pz 0.1948 22.2269 -0.0485 -0.0000 -1.7062 9 F :pz 2.8798 0.3358 1.9600 0.0000 -1.5718 10 F :dxx 0.0810 -0.0230 0.0055 0.0643 -0.1668 11 F :dyy 0.0810 -0.0230 0.0055 -0.0643 -0.1668 12 F :dzz 0.0583 -0.0222 -0.0284 -0.0000 -0.1807 13 F :dxx 0.2134 -0.0750 0.0240 0.0086 -0.4952 14 F :dyy 0.2134 -0.0750 0.0240 -0.0086 -0.4952 15 F :dzz 0.2690 -0.0320 0.5341 -0.0000 -0.6152 16 F :dxx 2.1703 -0.5332 0.8220 -0.1750 -2.3402 17 F :dyy 2.1703 -0.5332 0.8220 0.1750 -2.3402 18 F :dzz 1.2343 -3.6554 -1.0652 0.0000 -1.5861 19 F :fxxz 0.0028 -0.0244 0.0592 0.0170 0.0128 20 F :fyyz 0.0028 -0.0244 0.0592 -0.0170 0.0128 21 F :fzzz -0.0025 -0.0340 0.0276 0.0000 0.0159 22 F :fxxz -0.0027 -1.8713 0.2836 -0.2410 0.2015 23 F :fyyz -0.0027 -1.8713 0.2836 0.2410 0.2015 24 F :fzzz 0.1015 -1.9049 0.7891 -0.0000 0.0704 25 F :g500 0.0300 -0.0133 0.0126 0.0416 -0.0636 26 F :g500 0.0600 -0.0266 0.0251 -0.0000 -0.1271 27 F :g500 0.0589 -0.0059 0.0166 0.0346 -0.1381 28 F :g500 0.0300 -0.0133 0.0126 -0.0416 -0.0636 29 F :g500 0.0589 -0.0059 0.0166 -0.0346 -0.1381 30 F :g500 0.0182 -0.0027 -0.0361 0.0000 -0.0604 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750 2 F :px -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597 3 F :px 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257 4 F :px 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965 5 F :dxz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575 6 F :dxz 0.0006 0.0061 0.0510 -0.0945 -0.0000 0.0439 0.0168 7 F :dxz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380 8 F :fxxx 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201 9 F :fxyy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201 10 F :fxzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471 11 F :fxxx 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323 12 F :fxyy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323 13 F :fxzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827 14 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065 15 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065 16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814 Orbital 8 9 10 11 1 F :px -0.0604 0.0000 1.2403 5.0862 2 F :px -0.6502 -0.0000 -0.4708 -2.3490 3 F :px 2.4108 -0.0000 -1.6251 -5.8250 4 F :px 0.1408 0.0000 -0.3720 -0.8869 5 F :dxz -0.0534 0.0000 -0.1029 0.0317 6 F :dxz 0.0044 -0.0000 2.1968 -0.9995 7 F :dxz -1.3241 -0.0000 0.4875 -0.1685 8 F :fxxx 0.0165 0.0087 0.0287 0.0355 9 F :fxyy 0.0165 -0.0262 0.0287 0.0355 10 F :fxzz -0.0501 0.0000 -0.1009 0.0622 11 F :fxxx -0.3569 0.0036 0.1594 0.5669 12 F :fxyy -0.3569 -0.0108 0.1594 0.5669 13 F :fxzz 0.7028 0.0000 -0.0737 0.6582 14 F :g500 -0.0263 -0.1466 -0.4109 0.1467 15 F :g500 -0.0263 0.4397 -0.4109 0.1467 16 F :g500 -0.0110 0.0000 -0.0761 0.0923 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750 2 F :py -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597 3 F :py 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257 4 F :py 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965 5 F :dyz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575 6 F :dyz 0.0006 0.0061 0.0510 -0.0945 0.0000 0.0439 0.0168 7 F :dyz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380 8 F :fxxy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201 9 F :fyyy 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201 10 F :fyzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471 11 F :fxxy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323 12 F :fyyy 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323 13 F :fyzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827 14 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065 15 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065 16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814 Orbital 8 9 10 11 1 F :py -0.0604 0.0000 1.2403 5.0862 2 F :py -0.6502 -0.0000 -0.4708 -2.3490 3 F :py 2.4108 -0.0000 -1.6251 -5.8250 4 F :py 0.1408 0.0000 -0.3720 -0.8869 5 F :dyz -0.0534 0.0000 -0.1029 0.0317 6 F :dyz 0.0044 -0.0000 2.1968 -0.9995 7 F :dyz -1.3241 -0.0000 0.4875 -0.1685 8 F :fxxy 0.0165 -0.0262 0.0287 0.0355 9 F :fyyy 0.0165 0.0087 0.0287 0.0355 10 F :fyzz -0.0501 0.0000 -0.1009 0.0622 11 F :fxxy -0.3569 -0.0108 0.1594 0.5669 12 F :fyyy -0.3569 0.0036 0.1594 0.5669 13 F :fyzz 0.7028 0.0000 -0.0737 0.6582 14 F :g500 -0.0263 0.4397 -0.4109 0.1467 15 F :g500 -0.0263 -0.1466 -0.4109 0.1467 16 F :g500 -0.0110 0.0000 -0.0761 0.0923 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0042 0.1286 0.0974 0.0000 -0.0030 -0.2047 0.0127 2 F :dxy 0.0791 0.0172 -0.0075 -0.0000 0.2722 4.0946 -0.1663 3 F :dxy 0.8560 -0.3501 -0.5742 -0.0000 0.1000 0.1388 -0.1502 4 F :fxyz -0.0000 0.0341 -0.0581 0.0000 -0.1758 -0.0152 -0.8256 5 F :fxyz 0.0065 -0.4820 0.7682 -0.0000 -0.1029 0.0132 0.5438 6 F :g500 -0.0181 0.0832 0.0623 -0.2044 -0.1163 -0.5107 0.0489 7 F :g500 -0.0181 0.0832 0.0623 0.2044 -0.1163 -0.5107 0.0489 8 F :g500 -0.0155 0.0693 0.0743 0.0000 0.4459 -0.5654 -0.1281 Orbital 8 1 F :dxy -3.7944 2 F :dxy 15.3405 3 F :dxy -0.4849 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6246 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:05:40 2020 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4009 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4004 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.2830472663801515 Iter. 1: Coupled cluster CC2 energy : -199.2830138002482272 Iter. 2: Coupled cluster CC2 energy : -199.2869757477012058 Iter. 3: Coupled cluster CC2 energy : -199.2874250282202127 Iter. 4: Coupled cluster CC2 energy : -199.2873473960049751 Iter. 5: Coupled cluster CC2 energy : -199.2873475477550187 Iter. 6: Coupled cluster CC2 energy : -199.2873514778892741 Iter. 7: Coupled cluster CC2 energy : -199.2873514025032193 Iter. 8: Coupled cluster CC2 energy : -199.2873514123050427 CC2 energy converged to within 0.10D-07 is -199.287351412305 Final 2-norm of the CC vector function: 3.02742501D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7363054449 Total MP2 energy: -199.2830472664 Total CC2 energy: -199.2873514123 +--------------------------------------------+ ! 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 0.8652497049 23.5446421567 2 0.9098065854 24.7570965528 3 0.9492324353 25.8299285012 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.422101707438173 @@ 1 2 -198.377544826878022 @@ 1 3 -198.338118977015426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3894 % Double Excitation Contribution : 3.6106 % ||T1||/||T2|| : 5.1668 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 | | -0.684511 | | 7 7 | 1 1 | 128 | | 0.684511 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.039693 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.039693 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.039415 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.039415 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.040358 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.044760 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.040358 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.044760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2573 % Double Excitation Contribution : 4.7427 % ||T1||/||T2|| : 4.4816 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 | | -0.224982 | | 6 6 | 1 1 | 113 | | 0.642373 | | 7 7 | 1 1 | 128 | | 0.642373 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.063063 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.047838 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.049513 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.047838 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.049513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4355 % Double Excitation Contribution : 3.5645 % ||T1||/||T2|| : 5.2014 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 | | 0.914030 | | 2 2 | 1 1 | 55 | | 0.206167 | | 3 3 | 1 1 | 70 | | 0.206167 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.044754 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.044754 | | 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.039780 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.043951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037760 -------------------------- 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 0.8212309649 22.3468313103 2 0.8498814889 23.1264517270 3 0.9219269463 25.0869083503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.466120447433013 @@ 1 2 -198.437469923419059 @@ 1 3 -198.365424465967720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9542 % Double Excitation Contribution (+/-): 0.4713 % / 0.5745 % ||T1||/||T2|| : 9.7271 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 | | 0.203574 | | 2 2 | 1 1 | 55 | | -0.225548 | | 3 3 | 1 1 | 70 | | -0.225548 | | 6 6 | 1 1 | 113 | | 0.640162 | | 7 7 | 1 1 | 128 | | 0.640162 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7128 % Double Excitation Contribution (+/-): 0.4208 % / 0.8664 % ||T1||/||T2|| : 8.7572 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 | | 0.679995 | | 7 7 | 1 1 | 128 | | -0.679995 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.031697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.4244 % / 0.7997 % ||T1||/||T2|| : 8.9829 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 | | 0.950262 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027666 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.023604 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.023604 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3636735647 9.8960610953 2 0.7123384292 19.3837146837 3 0.8881467482 24.1677024004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.923677847631126 @@ 2 2 -198.575012983133405 @@ 2 3 -198.399204664092196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0296 % Double Excitation Contribution : 2.9704 % ||T1||/||T2|| : 5.7154 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 | | 0.899628 | | 5 6 | 2 1 | 82 | | 0.391564 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.053714 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.057842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6731 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 | | -0.372068 | | 5 6 | 2 1 | 82 | | 0.893751 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.043797 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.050479 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048058 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4150 % Double Excitation Contribution : 5.5850 % ||T1||/||T2|| : 4.1116 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 | | 0.958914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053536 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.087384 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.088633 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.056879 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.047619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194335 Printed all double excitations greater than 0.047265 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076515745 8.3716251952 2 0.6972685734 18.9736430495 3 0.8679645014 23.6185155282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.979699837852792 @@ 2 2 -198.590082838863367 @@ 2 3 -198.419386910904535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2698 % / 0.6669 % ||T1||/||T2|| : 10.2839 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 | | 0.892861 | | 5 6 | 2 1 | 82 | | 0.429367 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.024370 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.027250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4706 % Double Excitation Contribution (+/-): 0.5118 % / 1.0176 % ||T1||/||T2|| : 8.0240 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 | | -0.408249 | | 5 6 | 2 1 | 82 | | 0.882929 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.037121 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.024768 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9586 % Double Excitation Contribution (+/-): 0.7276 % / 1.3138 % ||T1||/||T2|| : 6.9271 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 | | 0.956065 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.038566 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.041271 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.043434 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.044239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3636735647 9.8960610953 2 0.7123384292 19.3837146837 3 0.8881467482 24.1677024004 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.923677847631097 @@ 3 2 -198.575012983133377 @@ 3 3 -198.399204664092167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0296 % Double Excitation Contribution : 2.9704 % ||T1||/||T2|| : 5.7154 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 | | 0.899628 | | 5 7 | 2 1 | 90 | | 0.391564 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.053714 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.057842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6731 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 | | -0.372068 | | 5 7 | 2 1 | 90 | | 0.893751 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.043797 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.050479 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048058 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4150 % Double Excitation Contribution : 5.5850 % ||T1||/||T2|| : 4.1116 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 | | 0.958914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053536 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.047619 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.087384 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.088633 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.056879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194335 Printed all double excitations greater than 0.047265 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076515745 8.3716251952 2 0.6972685734 18.9736430495 3 0.8679645014 23.6185155282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.979699837852763 @@ 3 2 -198.590082838863367 @@ 3 3 -198.419386910904507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2698 % / 0.6669 % ||T1||/||T2|| : 10.2839 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 | | 0.892861 | | 5 7 | 2 1 | 90 | | 0.429367 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.024370 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.027250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4706 % Double Excitation Contribution (+/-): 0.5118 % / 1.0176 % ||T1||/||T2|| : 8.0240 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 | | -0.408249 | | 5 7 | 2 1 | 90 | | 0.882929 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.037121 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.024768 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9586 % Double Excitation Contribution (+/-): 0.7276 % / 1.3138 % ||T1||/||T2|| : 6.9271 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 | | 0.956065 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.041271 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.038566 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.043434 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.044239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8652498409 23.5446458575 2 0.8653715917 23.5479588673 3 0.9842095681 26.7817047011 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.422101571434894 @@ 4 2 -198.421979820562456 @@ 4 3 -198.303141844190151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9941 % Double Excitation Contribution : 4.0059 % ||T1||/||T2|| : 4.8952 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 | | 0.682998 | | 7 6 | 1 1 | 55 | | 0.683214 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.040757 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.040746 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.040269 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044661 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.040282 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.044675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1965 % Double Excitation Contribution : 3.8035 % ||T1||/||T2|| : 5.0291 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 | | -0.682400 | | 7 6 | 1 1 | 55 | | 0.682463 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.040013 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.044436 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.040017 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.044440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3808 % Double Excitation Contribution : 5.6192 % ||T1||/||T2|| : 4.0983 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 | | 0.679273 | | 3 2 | 1 1 | 17 | | 0.679321 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.063647 | | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.064411 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.063638 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.064407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047410 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8498816187 23.1264552605 2 0.8658924026 23.5621308508 3 0.9772977078 26.5936234147 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.437469793564645 @@ 4 2 -198.421459009736765 @@ 4 3 -198.310053704497392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7128 % Double Excitation Contribution (+/-): 0.4208 % / 0.8664 % ||T1||/||T2|| : 8.7572 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 | | 0.679995 | | 7 6 | 1 1 | 55 | | 0.679994 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005143 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004782 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006760 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004639 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005143 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006761 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004639 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004782 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004802 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004802 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007472 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.007077 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.007077 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006651 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006651 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007472 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.012656 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014652 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007891 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006957 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005432 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005232 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009388 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004665 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005248 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007411 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010000 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007904 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009301 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.016552 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.007927 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005748 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006695 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.015147 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008498 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007318 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015891 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008539 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007629 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005748 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006696 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.016552 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.007927 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.012656 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014652 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007891 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006957 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015891 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008539 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007629 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005432 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005232 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009388 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004665 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005248 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.008498 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007411 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010000 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007904 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009301 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015148 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007318 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006862 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018692 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.019078 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019878 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021456 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005301 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006250 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.010892 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007565 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006930 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.006469 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.009545 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004763 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007491 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.013097 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008878 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008075 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006862 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018692 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.019078 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019878 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021456 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.005301 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006250 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.013097 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008878 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008075 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.008419 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004559 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.010892 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007566 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006930 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.006469 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.009545 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.004763 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007491 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.008419 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.004538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.4685 % / 0.9796 % ||T1||/||T2|| : 8.2498 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 | | -0.690923 | | 7 6 | 1 1 | 55 | | 0.690925 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005265 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.005456 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007056 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005265 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007056 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.005456 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.005199 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.005199 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007966 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.008869 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.008869 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.007232 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.007232 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007966 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013626 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.015288 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008193 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007054 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005566 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005364 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009633 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005380 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007628 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010288 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.008124 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009558 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019526 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008202 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005888 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006854 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016655 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009287 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007211 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.016783 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009029 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007825 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005888 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006854 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.019526 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008202 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013626 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.015288 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008193 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007054 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.016783 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009029 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007825 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005566 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005364 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.009633 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.005380 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009287 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007628 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.010288 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.008124 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009558 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.016655 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007211 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.007166 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.019825 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.020279 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.020919 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022512 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005478 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006461 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.011808 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007837 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006939 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.006759 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.009942 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004979 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007783 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.014032 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009374 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008393 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.007165 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.019825 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.020279 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.020919 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022513 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.005478 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006461 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.014032 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009374 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008393 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.010401 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.011808 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007837 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006939 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.006759 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.009942 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.004979 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007783 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.010401 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.006297 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.006297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.004813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8068 % Double Excitation Contribution (+/-): 0.7860 % / 1.4072 % ||T1||/||T2|| : 6.6780 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 | | 0.680247 | | 3 2 | 1 1 | 17 | | 0.680372 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030367 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.030170 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030359 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.030164 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.032680 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.032758 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.032671 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.032751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029619 ******************************************************************************* -------------------------- 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 0.6993129233 19.0292726387 2 0.7223702046 19.6566931793 3 0.8258120585 22.4714892097 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.588038489011012 @@ 5 2 -198.564981207700612 @@ 5 3 -198.461539353783451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1895 % Double Excitation Contribution : 3.8105 % ||T1||/||T2|| : 5.0242 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 | | -0.538599 | | 3 7 | 1 1 | 129 | | -0.538599 | | 5 1 | 1 2 | 29 | | 0.568060 | | 5 1 | 2 2 | 30 | | 0.210861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046501 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046501 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.040052 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048960 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.039861 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.039861 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0305 % Double Excitation Contribution : 3.9695 % ||T1||/||T2|| : 4.9185 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 | | -0.690602 | | 3 7 | 1 1 | 129 | | 0.690602 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.042184 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.042184 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046121 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046121 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.063475 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.063475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0304 % Double Excitation Contribution : 3.9696 % ||T1||/||T2|| : 4.9185 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 | | 0.413637 | | 3 7 | 1 1 | 129 | | 0.413637 | | 5 1 | 1 2 | 29 | | 0.758969 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.045298 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.045298 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.060801 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.040881 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.041828 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.041828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039848 ******************************************************************************* -------------------------- 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 0.5841724823 15.8961418601 2 0.6896408239 18.7660814257 3 0.7102587111 19.3271226749 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.703178930029196 @@ 5 2 -198.597710588418181 @@ 5 3 -198.577092701252127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4067 % Double Excitation Contribution (+/-): 0.1697 % / 0.4236 % ||T1||/||T2|| : 12.9444 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 | | 0.872924 | | 5 1 | 2 2 | 30 | | 0.466189 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003307 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007066 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.006971 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003788 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003760 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.005647 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003847 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004661 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.009726 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.006095 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.003249 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.003249 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004461 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007342 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.006557 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.008194 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004125 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.008194 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004125 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012708 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.005254 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003918 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003918 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.006375 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004069 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.003759 | | 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003195 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.005647 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012577 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.011427 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004924 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006893 | | 6 1 2 1 | 4 3 1 2 | 60 30 | (+) 4207 | 0.003419 | | 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003195 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008309 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006997 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.003110 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006118 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007812 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003399 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005213 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003696 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003983 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003491 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003658 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.003110 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006118 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007812 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003399 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005213 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003696 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003983 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003491 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003658 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003263 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.003670 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005476 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003263 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005916 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004611 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003294 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004611 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003294 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007477 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.003300 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003400 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003348 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.003676 | | 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003117 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003861 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | -0.003200 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.004072 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007658 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010675 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.004988 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003348 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.003676 | | 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003117 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003861 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | -0.003200 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007658 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010675 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.004988 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.004072 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003256 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003303 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.003366 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.003823 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004817 | | 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003285 | | 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003913 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005459 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007118 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003564 | | 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003762 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.003358 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003256 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003303 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.003366 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.003823 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004817 | | 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003285 | | 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003913 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005459 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007118 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003564 | | 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003762 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.003081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.5056 % / 0.7326 % ||T1||/||T2|| : 8.9309 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 | | 0.690534 | | 3 7 | 1 1 | 129 | | 0.690534 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.009904 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.005114 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.021141 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.021141 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021134 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021134 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.006246 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.006246 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.009904 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.005114 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.007133 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.005528 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005212 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.007133 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.005528 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005212 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006638 | | 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | -0.008070 | | 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | -0.004718 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | -0.007967 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | -0.006638 | | 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.008070 | | 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004718 | | 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006666 | | 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006666 | | 5 6 1 6 | 3 1 2 1 | 31 113 | (+) 16047 | -0.004526 | | 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004841 | | 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.008902 | | 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004928 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.011648 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.015126 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.007652 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007197 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.008556 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.007182 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.007630 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004680 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.005696 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006932 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.009497 | | 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.010412 | | 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007497 | | 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006301 | | 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.008436 | | 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008967 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006246 | | 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.004861 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.017676 | | 5 7 1 7 | 16 1 1 1 | 16 128 | (+) 18177 | -0.004526 | | 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004841 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007197 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.008556 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.007182 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.007630 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.004680 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.005696 | | 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.008902 | | 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004928 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.022243 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007345 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.008436 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008967 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006392 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006301 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.006932 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.009497 | | 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.010412 | | 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007497 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006246 | | 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.004861 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.015126 | | 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.007652 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.017676 | | 6 1 1 2 | 1 1 1 1 | 1 31 | (+) 23787 | 0.006590 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.018776 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021702 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.005544 | | 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004898 | | 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007504 | | 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004721 | | 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004459 | | 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004459 | | 7 1 1 3 | 1 1 1 1 | 1 39 | (+) 38171 | 0.006590 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.018776 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021702 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.005544 | | 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004898 | | 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007504 | | 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004459 | | 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004721 | | 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004459 | | 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | 0.007967 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | -0.022243 | | 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007345 | | 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006392 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.011648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.004451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6187 % Double Excitation Contribution (+/-): 0.4690 % / 0.9122 % ||T1||/||T2|| : 8.4496 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 | | -0.697983 | | 3 7 | 1 1 | 129 | | 0.697983 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.025828 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.025828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023506 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6168244476 16.7846470338 2 0.6266620548 17.0523419439 3 0.8009042594 21.7937135180 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.670526964702077 @@ 6 2 -198.660689357471142 @@ 6 3 -198.486447152903111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8389 % Double Excitation Contribution : 4.1611 % ||T1||/||T2|| : 4.7992 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 | | 0.822027 | | 5 2 | 1 1 | 31 | | -0.449542 | | 5 2 | 2 1 | 32 | | -0.245924 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.050799 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.042573 | | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.052530 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.051634 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.041414 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.045168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8052 % Double Excitation Contribution : 4.1948 % ||T1||/||T2|| : 4.7790 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 | | 0.537587 | | 5 2 | 1 1 | 31 | | 0.757951 | | 5 2 | 2 1 | 32 | | 0.290920 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.057123 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.063247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8812 % Double Excitation Contribution : 4.1188 % ||T1||/||T2|| : 4.8248 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 | | 0.960236 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062828 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.055943 | | 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.043210 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.054345 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.046145 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.047638 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.041742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040590 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5767102102 15.6930831062 2 0.6074366506 16.5291920838 3 0.7973916628 21.6981309012 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.710641202154619 @@ 6 2 -198.679914761665799 @@ 6 3 -198.489959749545960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8243 % Double Excitation Contribution (+/-): 0.3022 % / 0.8735 % ||T1||/||T2|| : 9.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.892485 | | 5 2 | 2 1 | 32 | | 0.412107 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.031367 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.035135 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.023090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5643 % Double Excitation Contribution (+/-): 0.5015 % / 0.9342 % ||T1||/||T2|| : 8.2858 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 | | 0.973813 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031208 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.028703 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029584 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.028393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5221 % Double Excitation Contribution (+/-): 0.4979 % / 0.9800 % ||T1||/||T2|| : 8.1648 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 | | 0.973075 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031327 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.027922 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028297 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.029347 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.026039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6168244476 16.7846470338 2 0.6266620548 17.0523419439 3 0.8009042594 21.7937135180 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.670526964702049 @@ 7 2 -198.660689357471114 @@ 7 3 -198.486447152903082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8389 % Double Excitation Contribution : 4.1611 % ||T1||/||T2|| : 4.7992 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 | | 0.822027 | | 5 3 | 1 1 | 39 | | -0.449542 | | 5 3 | 2 1 | 40 | | -0.245924 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.050799 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.042573 | | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.052530 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.051634 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.041414 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.045168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8052 % Double Excitation Contribution : 4.1948 % ||T1||/||T2|| : 4.7790 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 | | 0.537587 | | 5 3 | 1 1 | 39 | | 0.757951 | | 5 3 | 2 1 | 40 | | 0.290920 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.057123 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.063247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8812 % Double Excitation Contribution : 4.1188 % ||T1||/||T2|| : 4.8248 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 | | 0.960236 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062828 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.055943 | | 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.043210 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.046145 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.054345 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.041742 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.047638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040590 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5767102102 15.6930831062 2 0.6074366506 16.5291920838 3 0.7973916628 21.6981309012 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.710641202154591 @@ 7 2 -198.679914761665771 @@ 7 3 -198.489959749545932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8243 % Double Excitation Contribution (+/-): 0.3022 % / 0.8735 % ||T1||/||T2|| : 9.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.892485 | | 5 3 | 2 1 | 40 | | 0.412107 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.031367 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.035135 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.023090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5643 % Double Excitation Contribution (+/-): 0.5015 % / 0.9342 % ||T1||/||T2|| : 8.2858 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 | | 0.973813 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031208 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.028703 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.028393 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5221 % Double Excitation Contribution (+/-): 0.4979 % / 0.9800 % ||T1||/||T2|| : 8.1648 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 | | 0.973075 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031327 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.027922 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.029347 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028297 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.026039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7223704137 19.6566988678 2 0.7248390398 19.7238736019 3 1.1273059910 30.6755564427 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.564980998654420 @@ 8 2 -198.562512372521297 @@ 8 3 -198.160045421328334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0305 % Double Excitation Contribution : 3.9695 % ||T1||/||T2|| : 4.9186 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 | | 0.690603 | | 3 6 | 1 1 | 55 | | 0.690601 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046123 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046123 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.042184 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.042184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1636 % Double Excitation Contribution : 3.8364 % ||T1||/||T2|| : 5.0066 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 | | 0.690893 | | 3 6 | 1 1 | 55 | | -0.690857 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046143 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046145 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.042209 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.042211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3881 % Double Excitation Contribution : 5.6119 % ||T1||/||T2|| : 4.1011 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 | | 0.685164 | | 7 2 | 1 1 | 17 | | 0.685136 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.063788 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.063790 | | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.062216 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.062220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194307 Printed all double excitations greater than 0.047379 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7102597432 19.3271507622 2 0.7253453822 19.7376518813 3 1.1202375154 30.4832134371 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.577091669064032 @@ 8 2 -198.562006030056295 @@ 8 3 -198.167113896937877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6187 % Double Excitation Contribution (+/-): 0.4690 % / 0.9122 % ||T1||/||T2|| : 8.4497 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 | | 0.697964 | | 3 6 | 1 1 | 55 | | 0.698002 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.010122 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010121 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005097 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005097 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022975 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022973 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006530 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005220 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004738 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.020934 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005220 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004737 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.020933 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.006787 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.007438 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.006788 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.007439 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006530 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009565 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007919 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004727 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004726 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006353 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007920 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009565 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007881 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007880 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.009556 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007871 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008308 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.012378 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.010071 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008522 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006152 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007347 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.014962 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007635 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.010071 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012377 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.006153 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.007348 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008522 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007872 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.008309 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008050 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009556 | | 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | 0.006916 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.020423 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021414 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005540 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005244 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004838 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007188 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.004793 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004814 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004752 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004833 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006543 | | 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.006915 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.020422 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021412 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.005539 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005245 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007189 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004794 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004839 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.004752 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004833 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004814 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006353 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014234 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007040 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005636 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.007481 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.005218 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008955 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.006850 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.009459 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007420 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007781 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.016933 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.007304 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004828 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005741 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.014963 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.015238 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007636 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006551 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.014974 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008051 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007583 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004828 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005741 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.016931 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007304 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014233 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007039 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.014973 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007583 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005635 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.007481 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005217 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008955 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006850 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009458 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007420 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007781 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015237 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.004701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5186 % Double Excitation Contribution (+/-): 0.4980 % / 0.9834 % ||T1||/||T2|| : 8.1550 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 | | 0.699317 | | 3 6 | 1 1 | 55 | | -0.699293 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.010259 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010258 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.005170 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005170 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023364 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023363 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006602 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005747 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005310 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.021370 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005748 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005311 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.021370 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.007322 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.008018 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007321 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008018 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006602 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.009796 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.008082 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.006651 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.008082 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009796 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007991 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007991 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009739 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008432 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008524 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014729 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.011652 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008697 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006995 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007040 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015827 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008165 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.005103 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.011651 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014729 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006995 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.007040 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008697 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008433 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008524 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008203 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009739 | | 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.007011 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.020835 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.021794 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005599 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005321 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007294 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004887 | | 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.007011 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.020836 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021793 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.005599 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005321 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007295 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004887 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006651 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.014443 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007087 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005692 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.007568 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005273 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009092 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006948 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.009586 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007515 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007882 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.017331 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007392 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.004876 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005796 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.015825 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.015871 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008165 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006302 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017521 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008203 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007732 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.005103 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004876 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005796 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.017334 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007392 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014444 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007087 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017521 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007732 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005692 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.007568 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005273 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009093 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006950 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009588 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007515 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007882 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015874 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.004869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8545 % Double Excitation Contribution (+/-): 0.7554 % / 1.3901 % ||T1||/||T2|| : 6.7535 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 | | 0.696430 | | 7 2 | 1 1 | 17 | | 0.696346 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.029583 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.032336 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.029587 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.032339 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.029493 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.031625 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.029498 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029295 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.2873514123050427 Iter. 1: Coupled cluster CCSD energy : -199.2778408846037053 Iter. 2: Coupled cluster CCSD energy : -199.2843216023250363 Iter. 3: Coupled cluster CCSD energy : -199.2851680471852944 Iter. 4: Coupled cluster CCSD energy : -199.2851896001548937 Iter. 5: Coupled cluster CCSD energy : -199.2852094194155086 Iter. 6: Coupled cluster CCSD energy : -199.2852018562275873 Iter. 7: Coupled cluster CCSD energy : -199.2852008936881418 Iter. 8: Coupled cluster CCSD energy : -199.2852006819434223 Iter. 9: Coupled cluster CCSD energy : -199.2852005661055443 Iter. 10: Coupled cluster CCSD energy : -199.2852005515417488 Iter. 11: Coupled cluster CCSD energy : -199.2852005396316315 Iter. 12: Coupled cluster CCSD energy : -199.2852005388927239 CCSD energy converged to within 0.10D-07 is -199.285200538893 Final 2-norm of the CC vector function: 4.34783911D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7363054449 Total RSTAR energy: -199.2873514123 Total CCSD energy: -199.2852005389 +--------------------------------------------+ ! 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 0.8696373615 23.6640363670 2 0.9112164347 24.7954605026 3 0.9260213230 25.1983220067 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.415563177397161 @@ 1 2 -198.373984104208176 @@ 1 3 -198.359179215896660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2092 % Double Excitation Contribution : 6.7908 % ||T1||/||T2|| : 3.7048 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 | | -0.667326 | | 7 7 | 1 1 | 128 | | 0.667326 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.083112 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.092420 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.083112 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.092420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193090 Printed all double excitations greater than 0.052118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5381 % Double Excitation Contribution : 28.4619 % ||T1||/||T2|| : 1.5854 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 | | -0.281459 | | 6 6 | 1 1 | 113 | | 0.533960 | | 7 7 | 1 1 | 128 | | 0.533960 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.236746 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.228612 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.236746 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.228612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.169160 Printed all double excitations greater than 0.106699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9454 % Double Excitation Contribution : 89.0546 % ||T1||/||T2|| : 0.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.140285 | | 3 3 | 1 1 | 70 | | -0.140285 | | 6 6 | 1 1 | 113 | | -0.186566 | | 7 7 | 1 1 | 128 | | 0.186566 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.458614 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.415477 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.458614 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.415477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.066168 Printed all double excitations greater than 0.188737 -------------------------- 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 0.8242514973 22.4290241786 2 0.8559766168 23.2923085947 3 0.9238212592 25.1384552262 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.460949041593608 @@ 1 2 -198.429223922084446 @@ 1 3 -198.361379279664078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0721 % Double Excitation Contribution (+/-): 0.3933 % / 0.5346 % ||T1||/||T2|| : 10.3328 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 | | 0.218547 | | 2 2 | 1 1 | 55 | | -0.254927 | | 3 3 | 1 1 | 70 | | -0.254927 | | 6 6 | 1 1 | 113 | | 0.625711 | | 7 7 | 1 1 | 128 | | 0.625711 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.2945 % / 0.8153 % ||T1||/||T2|| : 9.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.204672 | | 3 3 | 1 1 | 70 | | 0.204672 | | 6 6 | 1 1 | 113 | | 0.670002 | | 7 7 | 1 1 | 128 | | -0.670002 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.030072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.3107 % / 0.8342 % ||T1||/||T2|| : 9.2921 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 | | 0.948103 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023914 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.021790 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.021790 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.022802 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 ******************************************************************************* -------------------------- 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 0.3632666653 9.8849888001 2 0.7218996653 19.6438891524 3 0.8985454207 24.4506646718 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.921933873595265 @@ 2 2 -198.563300873634887 @@ 2 3 -198.386655118229555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4742 % Double Excitation Contribution : 3.5258 % ||T1||/||T2|| : 5.2309 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 | | 0.891910 | | 5 6 | 2 1 | 82 | | 0.401627 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.066899 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.063067 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.037638 | | 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.038288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7023 % Double Excitation Contribution : 4.2977 % ||T1||/||T2|| : 4.7189 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 | | -0.387086 | | 5 6 | 2 1 | 82 | | 0.883678 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.044272 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.056535 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044914 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.063114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0680 % Double Excitation Contribution : 5.9320 % ||T1||/||T2|| : 3.9822 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 | | 0.952005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.050333 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.105720 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.098721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193977 Printed all double excitations greater than 0.048712 ******************************************************************************* -------------------------- 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 0.3052043771 8.3050335684 2 0.7052940977 19.1920286743 3 0.8767657412 23.8580094466 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.979996161772476 @@ 2 2 -198.579906441163018 @@ 2 3 -198.408434797669372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9672 % Double Excitation Contribution (+/-): 0.2204 % / 0.8124 % ||T1||/||T2|| : 9.7890 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 | | 0.886902 | | 5 6 | 2 1 | 82 | | 0.439940 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.027662 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.029425 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.022520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6233 % Double Excitation Contribution (+/-): 0.3706 % / 1.0062 % ||T1||/||T2|| : 8.4638 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 | | -0.421701 | | 5 6 | 2 1 | 82 | | 0.869900 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031506 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.026869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0000 % Double Excitation Contribution (+/-): 0.5710 % / 1.4290 % ||T1||/||T2|| : 7.0000 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 | | 0.944537 | | 1 2 | 2 1 | 32 | | -0.199500 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.037493 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.036617 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.053639 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.050351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028284 ******************************************************************************* -------------------------- 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 0.3632666653 9.8849888001 2 0.7218996653 19.6438891524 3 0.8985454207 24.4506646718 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.921933873595265 @@ 3 2 -198.563300873634887 @@ 3 3 -198.386655118229555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4742 % Double Excitation Contribution : 3.5258 % ||T1||/||T2|| : 5.2309 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 | | 0.891910 | | 5 7 | 2 1 | 90 | | 0.401627 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.066899 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.063067 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.037638 | | 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.038288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7023 % Double Excitation Contribution : 4.2977 % ||T1||/||T2|| : 4.7189 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 | | -0.387086 | | 5 7 | 2 1 | 90 | | 0.883678 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.044272 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.056535 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044914 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.063114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0680 % Double Excitation Contribution : 5.9320 % ||T1||/||T2|| : 3.9822 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 | | 0.952005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.050333 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.105720 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.098721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193977 Printed all double excitations greater than 0.048712 ******************************************************************************* -------------------------- 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 0.3052043771 8.3050335684 2 0.7052940977 19.1920286743 3 0.8767657412 23.8580094466 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.979996161772476 @@ 3 2 -198.579906441163018 @@ 3 3 -198.408434797669372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9672 % Double Excitation Contribution (+/-): 0.2204 % / 0.8124 % ||T1||/||T2|| : 9.7890 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 | | 0.886902 | | 5 7 | 2 1 | 90 | | 0.439940 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.027662 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.029425 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.022520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6233 % Double Excitation Contribution (+/-): 0.3706 % / 1.0062 % ||T1||/||T2|| : 8.4638 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 | | -0.421701 | | 5 7 | 2 1 | 90 | | 0.869900 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031506 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.026869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0000 % Double Excitation Contribution (+/-): 0.5710 % / 1.4290 % ||T1||/||T2|| : 7.0000 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 | | 0.944537 | | 1 3 | 2 1 | 40 | | -0.199500 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.036617 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.037493 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.053639 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.050351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028284 ******************************************************************************* -------------------------- 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 0.8696372956 23.6640345735 2 0.8732118283 23.7613025557 3 0.9260227465 25.1983607428 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.415563243306849 @@ 4 2 -198.411988710625593 @@ 4 3 -198.359177792371440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4198 % Double Excitation Contribution : 8.5802 % ||T1||/||T2|| : 3.2642 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 | | 0.660890 | | 7 6 | 1 1 | 55 | | 0.660890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.164619 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.091528 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.091528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191227 Printed all double excitations greater than 0.058584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4467 % Double Excitation Contribution : 3.5533 % ||T1||/||T2|| : 5.2099 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 | | -0.675100 | | 7 6 | 1 1 | 55 | | 0.675100 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.038326 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.041514 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.038326 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.041514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4073 % Double Excitation Contribution : 92.5927 % ||T1||/||T2|| : 0.2828 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 | | -0.115405 | | 3 2 | 1 1 | 17 | | -0.115405 | | 6 7 | 1 1 | 70 | | 0.153479 | | 7 6 | 1 1 | 55 | | 0.153479 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.754524 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.341778 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.341778 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.259971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.054433 Printed all double excitations greater than 0.192450 ******************************************************************************* -------------------------- 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 0.8559777805 23.2923402610 2 0.8674013257 23.6031907370 3 0.9031638279 24.5763379260 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.429222758368127 @@ 4 2 -198.417799213224328 @@ 4 3 -198.382036710976251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.2945 % / 0.8153 % ||T1||/||T2|| : 9.4395 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 | | -0.204666 | | 3 2 | 1 1 | 17 | | -0.204666 | | 6 7 | 1 1 | 70 | | 0.670005 | | 7 6 | 1 1 | 55 | | 0.670005 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005333 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004751 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004253 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004381 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005333 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004253 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004381 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004751 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005254 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004955 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004955 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005254 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.005559 | | 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.004261 | | 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.004261 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004450 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004450 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.005559 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010254 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013505 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006411 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006699 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005752 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005168 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010923 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005679 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.006739 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010177 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006560 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008258 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.016297 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008217 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.004711 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006221 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.013779 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.006701 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.006962 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.004817 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015502 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007136 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007991 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.004711 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006221 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.016297 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008217 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010254 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013505 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006411 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006699 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004817 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015502 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007136 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007991 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005752 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005168 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010923 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005679 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.006701 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.006739 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010177 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006560 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008258 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.013779 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.006962 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.016010 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.018403 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.016370 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.020322 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.004556 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006313 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.007340 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005699 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005615 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007784 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004290 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.005751 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010373 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007326 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007611 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.016010 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.018403 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.016370 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.020322 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.004556 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006313 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.010373 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007326 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007611 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006137 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.007340 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005699 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005615 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007784 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.004290 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.005751 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7465 % Double Excitation Contribution (+/-): 0.3234 % / 4.9301 % ||T1||/||T2|| : 4.2467 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 | | -0.672231 | | 7 6 | 1 1 | 55 | | 0.672231 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.155128 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.079245 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.079245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2440 % Double Excitation Contribution (+/-): 0.3980 % / 51.3580 % ||T1||/||T2|| : 0.9655 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 | | 0.188617 | | 3 2 | 1 1 | 17 | | -0.188617 | | 6 7 | 1 1 | 70 | | -0.452583 | | 7 6 | 1 1 | 55 | | 0.452583 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.572369 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.254495 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.254495 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.166086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.138916 Printed all double excitations greater than 0.143883 ******************************************************************************* -------------------------- 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 0.7058295187 19.2065982212 2 0.7301007840 19.8670529443 3 0.8337580509 22.6877106600 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.579371020150688 @@ 5 2 -198.555099754932655 @@ 5 3 -198.451442488037969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1360 % Double Excitation Contribution : 3.8640 % ||T1||/||T2|| : 4.9880 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 | | -0.513530 | | 3 7 | 1 1 | 129 | | -0.513530 | | 5 1 | 1 2 | 29 | | 0.605958 | | 5 1 | 2 2 | 30 | | 0.221768 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.041255 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.041255 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.047407 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.041734 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.041774 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.041774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196098 Printed all double excitations greater than 0.039314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1816 % Double Excitation Contribution : 3.8184 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.690226 | | 3 7 | 1 1 | 129 | | 0.690226 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.041747 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.041747 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.044318 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.044318 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057939 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.039405 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057939 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.039405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8187 % Double Excitation Contribution : 4.1813 % ||T1||/||T2|| : 4.7870 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 | | 0.449577 | | 3 7 | 1 1 | 129 | | 0.449577 | | 5 1 | 1 2 | 29 | | 0.715290 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.044050 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.044050 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.063559 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.050126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040897 ******************************************************************************* -------------------------- 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 0.5748618198 15.6427858473 2 0.6942984101 18.8928207945 3 0.7168640314 19.5068625834 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.710338719052402 @@ 5 2 -198.590902128758898 @@ 5 3 -198.568336507540408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3116 % Double Excitation Contribution (+/-): 0.1489 % / 0.5394 % ||T1||/||T2|| : 12.0112 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 | | 0.867169 | | 5 1 | 2 2 | 30 | | 0.474638 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005406 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007663 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008416 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003660 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003631 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.005708 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004470 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004791 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006065 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004254 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.009642 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005346 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004663 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004663 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004301 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007363 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005753 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.008088 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004252 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.008088 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004252 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014448 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.006931 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005104 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004043 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004043 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007725 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005623 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004489 | | 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003398 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.005708 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011218 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009506 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004097 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.008544 | | 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003398 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007941 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007925 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006131 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008110 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003460 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005695 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003633 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004206 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003388 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003765 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006131 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008110 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003460 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005695 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003633 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004206 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003388 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003765 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003396 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005161 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003396 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008420 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004234 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003577 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004234 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003577 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007703 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004237 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003489 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003554 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.003520 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003586 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003434 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007724 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004276 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011707 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.006497 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003554 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.003520 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003586 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007724 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004276 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011707 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.006497 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003434 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006352 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003527 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005547 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.006832 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003396 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004465 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005089 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003994 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.005514 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004724 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007307 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004177 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004258 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004066 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.003336 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003336 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006352 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003527 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005547 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.006832 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003396 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004465 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005089 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003994 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.005514 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004724 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007307 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004177 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004258 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003336 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004066 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.003336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.003319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8827 % Double Excitation Contribution (+/-): 0.3932 % / 0.7241 % ||T1||/||T2|| : 9.4077 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 | | 0.688881 | | 3 7 | 1 1 | 129 | | 0.688881 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.021654 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.021654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7628 % Double Excitation Contribution (+/-): 0.3434 % / 0.8938 % ||T1||/||T2|| : 8.9345 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 | | -0.697277 | | 3 7 | 1 1 | 129 | | 0.697277 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022462 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.022462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022246 ******************************************************************************* -------------------------- 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 0.6140162559 16.7082322500 2 0.6290457448 17.1172054486 3 0.8094056762 22.0250488376 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.671184283010064 @@ 6 2 -198.656154794046671 @@ 6 3 -198.475794862662013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3530 % Double Excitation Contribution : 6.6470 % ||T1||/||T2|| : 3.7476 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 | | -0.218827 | | 5 2 | 1 1 | 31 | | 0.844959 | | 5 2 | 2 1 | 32 | | 0.401375 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.121047 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.063607 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.096735 | | 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.055032 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193239 Printed all double excitations greater than 0.051564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7705 % Double Excitation Contribution : 4.2295 % ||T1||/||T2|| : 4.7585 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 | | 0.935068 | | 5 2 | 1 1 | 31 | | 0.245948 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.060557 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.054530 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.042555 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.053668 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.044121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0157 % Double Excitation Contribution : 3.9843 % ||T1||/||T2|| : 4.9090 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 | | 0.957550 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059066 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.053709 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.054583 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.042801 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.045063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039922 ******************************************************************************* -------------------------- 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 0.5719723390 15.5641590728 2 0.6146786859 16.7262578865 3 0.8042259349 21.8841009055 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.713228199937845 @@ 6 2 -198.670521853035808 @@ 6 3 -198.480974604018115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5185 % Double Excitation Contribution (+/-): 0.2299 % / 1.2515 % ||T1||/||T2|| : 8.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.885039 | | 5 2 | 2 1 | 32 | | 0.424791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.044144 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.044005 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.028846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7204 % Double Excitation Contribution (+/-): 0.3695 % / 0.9102 % ||T1||/||T2|| : 8.7834 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 | | 0.974024 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030289 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.029077 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.025006 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.025688 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.023883 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.024400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6544 % Double Excitation Contribution (+/-): 0.3653 % / 0.9803 % ||T1||/||T2|| : 8.5625 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 | | 0.969655 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.029516 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.027041 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.023694 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.025902 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.025739 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.024420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023200 ******************************************************************************* -------------------------- 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 0.6140162559 16.7082322500 2 0.6290457448 17.1172054486 3 0.8094056762 22.0250488376 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.671184283010064 @@ 7 2 -198.656154794046671 @@ 7 3 -198.475794862662013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3530 % Double Excitation Contribution : 6.6470 % ||T1||/||T2|| : 3.7476 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 | | -0.218827 | | 5 3 | 1 1 | 39 | | 0.844959 | | 5 3 | 2 1 | 40 | | 0.401375 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.121047 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.063607 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.096735 | | 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.055032 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193239 Printed all double excitations greater than 0.051564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7705 % Double Excitation Contribution : 4.2295 % ||T1||/||T2|| : 4.7585 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 | | 0.935068 | | 5 3 | 1 1 | 39 | | 0.245948 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.060557 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.054530 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.042555 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.053668 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.044121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0157 % Double Excitation Contribution : 3.9843 % ||T1||/||T2|| : 4.9090 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 | | 0.957550 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059066 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.053709 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.042801 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.054583 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.045063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039922 ******************************************************************************* -------------------------- 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 0.5719723390 15.5641590728 2 0.6146786859 16.7262578865 3 0.8042259349 21.8841009055 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.713228199937845 @@ 7 2 -198.670521853035808 @@ 7 3 -198.480974604018115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5185 % Double Excitation Contribution (+/-): 0.2299 % / 1.2515 % ||T1||/||T2|| : 8.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.885039 | | 5 3 | 2 1 | 40 | | 0.424791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.044144 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.044005 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.028846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7204 % Double Excitation Contribution (+/-): 0.3695 % / 0.9102 % ||T1||/||T2|| : 8.7834 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 | | 0.974024 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030289 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.029077 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.025688 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.025006 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.023883 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.024400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6544 % Double Excitation Contribution (+/-): 0.3653 % / 0.9803 % ||T1||/||T2|| : 8.5625 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 | | 0.969655 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.029516 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.027041 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.025902 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.023694 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.025739 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.024420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023200 ******************************************************************************* -------------------------- 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 0.7301012582 19.8670658502 2 0.7325504963 19.9337130073 3 1.0489658898 28.5438138507 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.555099280652144 @@ 8 2 -198.552650042619916 @@ 8 3 -198.236234649086327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1815 % Double Excitation Contribution : 3.8185 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690226 | | 3 6 | 1 1 | 55 | | 0.690226 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044318 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044318 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.041747 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.041747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 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 : 19.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2668 % Double Excitation Contribution : 3.7332 % ||T1||/||T2|| : 5.0780 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 | | 0.690341 | | 3 6 | 1 1 | 55 | | -0.690341 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044306 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044306 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.041948 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.041948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6614 % Double Excitation Contribution : 98.3386 % ||T1||/||T2|| : 0.1300 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 | | -0.087480 | | 7 2 | 1 1 | 17 | | 0.087480 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.582736 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.262677 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.264277 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.582736 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.264277 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.262677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.025779 Printed all double excitations greater than 0.198332 ******************************************************************************* -------------------------- 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 0.7168643399 19.5068709797 2 0.7329517091 19.9446305624 3 1.0524046872 28.6373882876 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.568336198981655 @@ 8 2 -198.552248829840295 @@ 8 3 -198.232795851700189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7627 % Double Excitation Contribution (+/-): 0.3434 % / 0.8938 % ||T1||/||T2|| : 8.9344 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 | | 0.697277 | | 3 6 | 1 1 | 55 | | 0.697277 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022462 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6966 % Double Excitation Contribution (+/-): 0.3643 % / 0.9390 % ||T1||/||T2|| : 8.7020 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 | | 0.698910 | | 3 6 | 1 1 | 55 | | -0.698910 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008817 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008817 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.004940 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.004940 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.022525 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022525 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006631 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.004804 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.021203 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.004804 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.021203 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.006552 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.007633 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.006552 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.007633 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006631 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007543 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005331 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005331 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007543 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006361 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006361 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008210 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006496 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006573 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012118 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007318 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008311 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.004911 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005654 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.012625 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006769 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004649 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.007318 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012118 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.004911 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005654 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008311 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006496 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006573 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.006955 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008210 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.018446 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.018354 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.004764 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005708 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004851 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.004912 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.004851 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006496 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005058 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005058 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.005314 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.006195 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005579 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.018446 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018354 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.004764 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005707 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.004912 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004851 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004851 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006496 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005058 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005058 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.005579 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012997 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.006891 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006172 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008972 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005799 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007646 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006138 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.009849 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006253 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006816 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.017694 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007849 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005184 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.012625 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.015100 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.006769 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.005993 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017798 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.006955 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008225 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004649 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005184 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.017694 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007849 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.012997 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.006891 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017798 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008225 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006172 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008972 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005799 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007646 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006138 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009849 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006253 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006816 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015100 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.005993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.004567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3326 % Double Excitation Contribution (+/-): 0.4350 % / 91.2324 % ||T1||/||T2|| : 0.3015 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 | | -0.199463 | | 7 2 | 1 1 | 17 | | -0.199464 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.561808 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.251309 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.254143 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.561808 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.254143 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.251309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.057732 Printed all double excitations greater than 0.191486 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.2852005388927239 Iter. 1: Coupled cluster CC3 energy : -199.3016155048985922 Iter. 2: Coupled cluster CC3 energy : -199.3010202504290760 Iter. 3: Coupled cluster CC3 energy : -199.3014089585600743 Iter. 4: Coupled cluster CC3 energy : -199.3014468666062271 Iter. 5: Coupled cluster CC3 energy : -199.3014329398902760 Iter. 6: Coupled cluster CC3 energy : -199.3014341626384294 Iter. 7: Coupled cluster CC3 energy : -199.3014342232569902 Iter. 8: Coupled cluster CC3 energy : -199.3014338999493873 Iter. 9: Coupled cluster CC3 energy : -199.3014339380370075 Iter. 10: Coupled cluster CC3 energy : -199.3014339267015487 Iter. 11: Coupled cluster CC3 energy : -199.3014339307267164 CC3 energy converged to within 0.10D-07 is -199.301433930727 Final 2-norm of the CC vector function: 1.20334344D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7363054449 Total RSTAR energy: -199.2852005389 Total CC3 energy: -199.3014339307 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.926021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7425823141 20.2066926578 2 0.7635206983 20.7764550744 3 0.8751668704 23.8145019586 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.558851616577613 @@ 1 2 -198.537913232399546 @@ 1 3 -198.426267060315098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5959 % Double Excitation Contribution : 98.4041 % ||T1||/||T2|| : 0.1273 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 | | 0.087177 | | 7 7 | 1 1 | 128 | | -0.087177 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.491971 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448520 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.491971 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.025265 Printed all double excitations greater than 0.198398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1352 % Double Excitation Contribution : 96.8648 % ||T1||/||T2|| : 0.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.120747 | | 5 5 | 2 1 | 86 | | 0.049628 | | 6 6 | 1 1 | 113 | | -0.078996 | | 7 7 | 1 1 | 128 | | -0.078996 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.480576 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.438761 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.480576 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.438761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.035413 Printed all double excitations greater than 0.196840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1140 % Double Excitation Contribution : 4.8860 % ||T1||/||T2|| : 4.4121 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 | | -0.671324 | | 7 7 | 1 1 | 128 | | 0.671324 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.049252 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.049252 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.046540 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.046540 | | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.047343 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.047343 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.044707 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.047096 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.044707 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.047096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044208 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= 0.875167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744257 20.252255 2 0.765041 20.817817 3 0.875133 23.813585 Converged root to diff. 0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.426300755750759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6415 % Double Excitation Contribution : 98.3585 % ||T1||/||T2|| : 0.1292 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 | | 0.088465 | | 7 7 | 1 1 | 128 | | -0.088465 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.491307 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448675 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.491307 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.025624 Printed all double excitations greater than 0.198352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1775 % Double Excitation Contribution : 96.8225 % ||T1||/||T2|| : 0.1812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.121099 | | 5 5 | 2 1 | 86 | | 0.049794 | | 6 6 | 1 1 | 113 | | -0.079916 | | 7 7 | 1 1 | 128 | | -0.079916 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.480004 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.438898 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.480004 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.438898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.035651 Printed all double excitations greater than 0.196797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1147 % Double Excitation Contribution : 4.8853 % ||T1||/||T2|| : 4.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.671326 | | 7 7 | 1 1 | 128 | | 0.671326 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.049129 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.049129 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.046393 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.046393 | | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.047744 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.047744 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.044624 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.047034 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.044624 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.047034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044205 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= 0.765041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.747746 20.347199 2 0.768209 20.904041 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= 0.768209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.747649 20.344560 2 0.768129 20.901846 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.533305197159422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7423 % Double Excitation Contribution : 98.2577 % ||T1||/||T2|| : 0.1332 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 | | 0.091242 | | 7 7 | 1 1 | 128 | | -0.091242 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.489956 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448958 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.489956 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.026399 Printed all double excitations greater than 0.198250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2710 % Double Excitation Contribution : 96.7290 % ||T1||/||T2|| : 0.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.121892 | | 5 5 | 2 1 | 86 | | 0.050136 | | 6 6 | 1 1 | 113 | | -0.081900 | | 7 7 | 1 1 | 128 | | -0.081900 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.478843 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.439136 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.478843 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.439136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.036172 Printed all double excitations greater than 0.196702 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.747649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748277 20.361639 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748259 20.361162 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.553174962498105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7583 % Double Excitation Contribution : 98.2417 % ||T1||/||T2|| : 0.1338 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 | | 0.091676 | | 7 7 | 1 1 | 128 | | -0.091676 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.489732 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.449000 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.489732 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.449000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.026520 Printed all double excitations greater than 0.198234 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.923821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8268921097 22.5008788973 2 0.8577647416 23.3409659441 3 0.9227291891 25.1087384860 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.474541821024360 @@ 1 2 -198.443669189174443 @@ 1 3 -198.378704741639439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.5216 % / 0.6542 % ||T1||/||T2|| : 9.1678 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 | | 0.222220 | | 2 2 | 1 1 | 55 | | -0.254564 | | 3 3 | 1 1 | 70 | | -0.254564 | | 6 6 | 1 1 | 113 | | 0.624216 | | 7 7 | 1 1 | 128 | | 0.624216 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.3801 % / 1.0473 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.204189 | | 3 3 | 1 1 | 70 | | 0.204189 | | 6 6 | 1 1 | 113 | | 0.668898 | | 7 7 | 1 1 | 128 | | -0.668898 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5136 % Double Excitation Contribution (+/-): 0.4093 % / 1.0771 % ||T1||/||T2|| : 8.1411 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 | | 0.946424 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027567 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026997 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026997 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025965 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024383 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826889 22.500790 2 0.857761 23.340865 3 0.922727 25.108667 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.378707373137331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.5216 % / 0.6542 % ||T1||/||T2|| : 9.1678 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 | | 0.222216 | | 2 2 | 1 1 | 55 | | -0.254564 | | 3 3 | 1 1 | 70 | | -0.254564 | | 6 6 | 1 1 | 113 | | 0.624217 | | 7 7 | 1 1 | 128 | | 0.624217 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.3801 % / 1.0473 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.204189 | | 3 3 | 1 1 | 70 | | 0.204189 | | 6 6 | 1 1 | 113 | | 0.668898 | | 7 7 | 1 1 | 128 | | -0.668898 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5136 % Double Excitation Contribution (+/-): 0.4093 % / 1.0771 % ||T1||/||T2|| : 8.1411 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 | | 0.946424 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027567 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026997 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026997 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025965 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024383 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= 0.857761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826798 22.498304 2 0.857679 23.338645 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.443754495314209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.5188 % / 0.6523 % ||T1||/||T2|| : 9.1862 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 | | 0.222190 | | 2 2 | 1 1 | 55 | | -0.254516 | | 3 3 | 1 1 | 70 | | -0.254516 | | 6 6 | 1 1 | 113 | | 0.624263 | | 7 7 | 1 1 | 128 | | 0.624263 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5787 % Double Excitation Contribution (+/-): 0.3785 % / 1.0428 % ||T1||/||T2|| : 8.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.204121 | | 3 3 | 1 1 | 70 | | 0.204121 | | 6 6 | 1 1 | 113 | | 0.668943 | | 7 7 | 1 1 | 128 | | -0.668943 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023843 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826758 22.497238 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.474675629717751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8308 % Double Excitation Contribution (+/-): 0.5178 % / 0.6514 % ||T1||/||T2|| : 9.1940 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 | | 0.222175 | | 2 2 | 1 1 | 55 | | -0.254489 | | 3 3 | 1 1 | 70 | | -0.254489 | | 6 6 | 1 1 | 113 | | 0.624287 | | 7 7 | 1 1 | 128 | | 0.624287 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.898545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3619489072 9.8491307772 2 0.7209520962 19.6181044866 3 0.8950041208 24.3543010012 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.939485023563066 @@ 2 2 -198.580481834528001 @@ 2 3 -198.406429809904523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7308 % Double Excitation Contribution : 4.2692 % ||T1||/||T2|| : 4.7354 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 | | 0.886944 | | 5 6 | 2 1 | 82 | | 0.403418 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078380 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072049 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1386 % Double Excitation Contribution : 5.8614 % ||T1||/||T2|| : 4.0076 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 | | -0.389049 | | 5 6 | 2 1 | 82 | | 0.874267 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.060379 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048678 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.048721 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048708 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.073958 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052908 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2852 % Double Excitation Contribution : 8.7148 % ||T1||/||T2|| : 3.2365 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 | | 0.940179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.061333 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.142314 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.122755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059042 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361951 9.849188 2 0.720946 19.617940 3 0.894997 24.354106 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.406436992969788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7308 % Double Excitation Contribution : 4.2692 % ||T1||/||T2|| : 4.7354 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 | | 0.886948 | | 5 6 | 2 1 | 82 | | 0.403408 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078381 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072050 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1385 % Double Excitation Contribution : 5.8615 % ||T1||/||T2|| : 4.0076 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 | | -0.389029 | | 5 6 | 2 1 | 82 | | 0.874276 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.060379 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048678 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.048721 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048707 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.073958 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052909 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2852 % Double Excitation Contribution : 8.7148 % ||T1||/||T2|| : 3.2365 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 | | 0.940181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.061333 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.142314 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.122755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059042 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= 0.720946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362114 9.853624 2 0.720866 19.615764 Converged root to diff. 0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.580567850191727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7570 % Double Excitation Contribution : 4.2430 % ||T1||/||T2|| : 4.7506 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 | | 0.887267 | | 5 6 | 2 1 | 82 | | 0.403037 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078020 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071787 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2297 % Double Excitation Contribution : 5.7703 % ||T1||/||T2|| : 4.0410 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 | | -0.388492 | | 5 6 | 2 1 | 82 | | 0.875050 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.059328 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048341 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.072875 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052638 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048043 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362434 9.862317 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362433 9.862313 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.939000603106479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8042 % Double Excitation Contribution : 4.1958 % ||T1||/||T2|| : 4.7784 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 | | 0.887822 | | 5 6 | 2 1 | 82 | | 0.402412 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.077352 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071302 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040967 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.876766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3044600669 8.2847798562 2 0.7049399069 19.1823906511 3 0.8739155608 23.7804520933 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.996973863855828 @@ 2 2 -198.596494023843064 @@ 2 3 -198.427518369877703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2593 % / 0.9905 % ||T1||/||T2|| : 8.8887 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 | | 0.884116 | | 5 6 | 2 1 | 82 | | 0.443046 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032599 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033504 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0941 % Double Excitation Contribution (+/-): 0.5192 % / 1.3867 % ||T1||/||T2|| : 7.1742 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 | | -0.426452 | | 5 6 | 2 1 | 82 | | 0.864848 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.031281 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027814 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036745 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9993 % Double Excitation Contribution (+/-): 0.8523 % / 2.1484 % ||T1||/||T2|| : 5.6856 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 | | 0.943792 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.049472 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.044560 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.072399 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.062821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034645 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= 0.873916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304459 8.284755 2 0.704928 19.182074 3 0.873900 23.780042 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.427533458352428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2593 % / 0.9905 % ||T1||/||T2|| : 8.8887 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 | | 0.884121 | | 5 6 | 2 1 | 82 | | 0.443036 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032599 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033505 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0941 % Double Excitation Contribution (+/-): 0.5192 % / 1.3867 % ||T1||/||T2|| : 7.1742 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 | | -0.426438 | | 5 6 | 2 1 | 82 | | 0.864860 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.031281 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027814 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036745 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9993 % Double Excitation Contribution (+/-): 0.8523 % / 2.1484 % ||T1||/||T2|| : 5.6856 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 | | 0.943796 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.049472 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.044560 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.072399 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.062820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034645 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= 0.704928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304612 8.288916 2 0.704823 19.179219 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= 0.704823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304612 8.288916 2 0.704823 19.179208 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.596610979150626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2579 % / 0.9841 % ||T1||/||T2|| : 8.9171 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 | | 0.884354 | | 5 6 | 2 1 | 82 | | 0.442667 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032438 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033386 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1238 % Double Excitation Contribution (+/-): 0.5106 % / 1.3655 % ||T1||/||T2|| : 7.2319 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 | | -0.425853 | | 5 6 | 2 1 | 82 | | 0.865366 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.030764 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027466 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036505 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027395 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304959 8.298349 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304959 8.298350 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.996475162193548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.2551 % / 0.9705 % ||T1||/||T2|| : 8.9774 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 | | 0.884817 | | 5 6 | 2 1 | 82 | | 0.441941 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032082 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033132 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.025670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.898545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3619489072 9.8491307772 2 0.7209520962 19.6181044866 3 0.8950041208 24.3543010012 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.939485023563094 @@ 3 2 -198.580481834528001 @@ 3 3 -198.406429809904523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7308 % Double Excitation Contribution : 4.2692 % ||T1||/||T2|| : 4.7354 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 | | 0.886944 | | 5 7 | 2 1 | 90 | | 0.403418 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078380 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072049 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1386 % Double Excitation Contribution : 5.8614 % ||T1||/||T2|| : 4.0076 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 | | -0.389049 | | 5 7 | 2 1 | 90 | | 0.874267 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.048721 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048678 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048708 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.060379 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.073958 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052908 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2852 % Double Excitation Contribution : 8.7148 % ||T1||/||T2|| : 3.2365 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 | | 0.940179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.061333 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.142314 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.122755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059042 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361951 9.849188 2 0.720946 19.617940 3 0.894997 24.354106 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.406436992969759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7308 % Double Excitation Contribution : 4.2692 % ||T1||/||T2|| : 4.7354 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 | | 0.886948 | | 5 7 | 2 1 | 90 | | 0.403408 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078381 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072050 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1385 % Double Excitation Contribution : 5.8615 % ||T1||/||T2|| : 4.0076 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 | | -0.389029 | | 5 7 | 2 1 | 90 | | 0.874276 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.048721 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048678 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048707 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.060379 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.073958 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052909 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2852 % Double Excitation Contribution : 8.7148 % ||T1||/||T2|| : 3.2365 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 | | 0.940181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.061333 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.142314 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.122755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059042 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= 0.720946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362114 9.853624 2 0.720866 19.615764 Converged root to diff. 0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.580567850191727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7570 % Double Excitation Contribution : 4.2430 % ||T1||/||T2|| : 4.7506 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 | | 0.887267 | | 5 7 | 2 1 | 90 | | 0.403037 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078020 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071787 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2297 % Double Excitation Contribution : 5.7703 % ||T1||/||T2|| : 4.0410 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 | | -0.388492 | | 5 7 | 2 1 | 90 | | 0.875050 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048341 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.059328 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.072875 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052638 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048043 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362434 9.862317 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362433 9.862313 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.939000603106479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8042 % Double Excitation Contribution : 4.1958 % ||T1||/||T2|| : 4.7784 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 | | 0.887822 | | 5 7 | 2 1 | 90 | | 0.402412 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.077352 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071302 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040967 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.876766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3044600669 8.2847798562 2 0.7049399069 19.1823906511 3 0.8739155608 23.7804520933 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.996973863855857 @@ 3 2 -198.596494023843064 @@ 3 3 -198.427518369877703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2593 % / 0.9905 % ||T1||/||T2|| : 8.8887 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 | | 0.884116 | | 5 7 | 2 1 | 90 | | 0.443046 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032599 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033504 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0941 % Double Excitation Contribution (+/-): 0.5192 % / 1.3867 % ||T1||/||T2|| : 7.1742 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 | | -0.426452 | | 5 7 | 2 1 | 90 | | 0.864848 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027814 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.031281 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036745 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9993 % Double Excitation Contribution (+/-): 0.8523 % / 2.1484 % ||T1||/||T2|| : 5.6856 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 | | 0.943792 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.044560 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.049472 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.072399 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.062821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034645 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= 0.873916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304459 8.284755 2 0.704928 19.182074 3 0.873900 23.780042 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.427533458352428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2593 % / 0.9905 % ||T1||/||T2|| : 8.8887 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 | | 0.884121 | | 5 7 | 2 1 | 90 | | 0.443036 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032599 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033505 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0941 % Double Excitation Contribution (+/-): 0.5192 % / 1.3867 % ||T1||/||T2|| : 7.1742 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 | | -0.426438 | | 5 7 | 2 1 | 90 | | 0.864860 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027814 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.031281 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036745 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9993 % Double Excitation Contribution (+/-): 0.8523 % / 2.1484 % ||T1||/||T2|| : 5.6856 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 | | 0.943796 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.044560 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.049472 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.072399 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.062820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034645 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= 0.704928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304612 8.288916 2 0.704823 19.179219 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= 0.704823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304612 8.288916 2 0.704823 19.179208 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.596610979150626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2579 % / 0.9841 % ||T1||/||T2|| : 8.9171 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 | | 0.884354 | | 5 7 | 2 1 | 90 | | 0.442667 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032438 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033386 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1238 % Double Excitation Contribution (+/-): 0.5106 % / 1.3655 % ||T1||/||T2|| : 7.2319 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 | | -0.425853 | | 5 7 | 2 1 | 90 | | 0.865366 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027466 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.030764 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036505 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027395 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304959 8.298349 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304959 8.298350 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.996475162193576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.2551 % / 0.9705 % ||T1||/||T2|| : 8.9774 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 | | 0.884817 | | 5 7 | 2 1 | 90 | | 0.441941 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032082 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033132 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.025670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.926023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7425827029 20.2067032372 2 0.8746233155 23.7997110771 3 0.8751672462 23.8145121845 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.558851227792161 @@ 4 2 -198.426810615224809 @@ 4 3 -198.426266684520499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0451 % Double Excitation Contribution : 98.9549 % ||T1||/||T2|| : 0.1028 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 | | -0.070548 | | 7 6 | 1 1 | 55 | | -0.070548 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.796252 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.362965 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.362965 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.207819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.020446 Printed all double excitations greater than 0.198952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4421 % Double Excitation Contribution : 4.5579 % ||T1||/||T2|| : 4.5760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.671817 | | 7 6 | 1 1 | 55 | | 0.671817 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042972 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042972 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042972 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042972 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044546 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046790 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044546 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1436 % Double Excitation Contribution : 5.8564 % ||T1||/||T2|| : 4.0094 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 | | 0.667890 | | 7 6 | 1 1 | 55 | | 0.667890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.094201 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048465 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.048400 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= 0.875167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744258 20.252281 2 0.874562 23.798039 3 0.875135 23.813623 Converged root to diff. 0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.426299351880260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0756 % Double Excitation Contribution : 98.9244 % ||T1||/||T2|| : 0.1043 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 | | -0.071613 | | 7 6 | 1 1 | 55 | | -0.071613 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.795438 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363207 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363207 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.208730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020742 Printed all double excitations greater than 0.198921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4574 % Double Excitation Contribution : 4.5426 % ||T1||/||T2|| : 4.5841 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 | | -0.671887 | | 7 6 | 1 1 | 55 | | 0.671887 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042842 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042842 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042842 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042842 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044472 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046733 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044472 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1385 % Double Excitation Contribution : 5.8615 % ||T1||/||T2|| : 4.0076 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 | | 0.667875 | | 7 6 | 1 1 | 55 | | 0.667875 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.095012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048421 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= 0.874562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744277 20.252816 2 0.874561 23.798007 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.426873227298046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0756 % Double Excitation Contribution : 98.9244 % ||T1||/||T2|| : 0.1043 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 | | -0.071613 | | 7 6 | 1 1 | 55 | | -0.071613 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.795438 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363207 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363207 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.208730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020742 Printed all double excitations greater than 0.198921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4574 % Double Excitation Contribution : 4.5426 % ||T1||/||T2|| : 4.5841 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 | | -0.671887 | | 7 6 | 1 1 | 55 | | 0.671887 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042842 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042842 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042842 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042842 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044472 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046733 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044472 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748380 20.364467 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748255 20.361059 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748259 20.361163 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.553174920749314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1559 % Double Excitation Contribution : 98.8441 % ||T1||/||T2|| : 0.1081 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 | | -0.074335 | | 7 6 | 1 1 | 55 | | -0.074335 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.793481 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363756 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363756 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.210846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.021503 Printed all double excitations greater than 0.198841 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.903164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7099663935 19.3191683107 2 0.8577381621 23.3402426803 3 0.8756535710 23.8277457546 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.591467537188890 @@ 4 2 -198.443695768631102 @@ 4 3 -198.425780359752594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6954 % Double Excitation Contribution (+/-): 0.3939 % / 96.9106 % ||T1||/||T2|| : 0.1664 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 | | 0.112356 | | 7 6 | 1 1 | 55 | | -0.112356 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.803339 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.360996 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.360996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.032836 Printed all double excitations greater than 0.197286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5746 % Double Excitation Contribution (+/-): 0.3796 % / 1.0458 % ||T1||/||T2|| : 8.3160 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 | | -0.204176 | | 3 2 | 1 1 | 17 | | -0.204176 | | 6 7 | 1 1 | 70 | | 0.668909 | | 7 6 | 1 1 | 55 | | 0.668909 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005746 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005168 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005218 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004916 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004833 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005746 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004916 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004833 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005218 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006051 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005385 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005168 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005385 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006051 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006101 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006101 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013086 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016527 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006964 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007083 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006402 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005833 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012317 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006206 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008416 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012316 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007623 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009619 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020006 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008688 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005019 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006615 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017204 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007211 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007398 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005979 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018649 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007661 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008393 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005019 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006615 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020006 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008688 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013086 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016527 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006964 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007083 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005979 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018649 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007661 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008393 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006402 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005833 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012317 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006206 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007211 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008416 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012316 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007623 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009619 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017204 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007398 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018584 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021310 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018471 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022863 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008984 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006232 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005845 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008348 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006397 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012326 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007975 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007925 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018584 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021310 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018471 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022863 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012326 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007975 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007925 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006900 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008984 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006232 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005845 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008348 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006397 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.004776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2009 % Double Excitation Contribution (+/-): 0.4283 % / 1.3709 % ||T1||/||T2|| : 7.3880 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 | | -0.680518 | | 7 6 | 1 1 | 55 | | 0.680518 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.041488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026826 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= 0.875654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710963 19.346280 2 0.857705 23.339339 3 0.875634 23.827203 Converged root to diff. 0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.425800296108775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7342 % Double Excitation Contribution (+/-): 0.3935 % / 96.8723 % ||T1||/||T2|| : 0.1677 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 | | 0.113206 | | 7 6 | 1 1 | 55 | | -0.113206 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.802797 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361116 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.033071 Printed all double excitations greater than 0.197247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5770 % Double Excitation Contribution (+/-): 0.3789 % / 1.0441 % ||T1||/||T2|| : 8.3231 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 | | -0.204142 | | 3 2 | 1 1 | 17 | | -0.204142 | | 6 7 | 1 1 | 70 | | 0.668930 | | 7 6 | 1 1 | 55 | | 0.668930 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005743 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005162 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005214 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004909 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004829 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005743 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004909 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004829 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005214 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006047 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005382 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005162 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005382 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006047 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006095 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006095 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013062 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016502 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006960 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007082 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006397 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005830 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012311 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006203 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008402 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012300 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007614 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009608 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019976 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008685 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005017 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006612 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017176 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007207 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007396 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005970 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018624 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007656 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008392 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005017 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006612 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019976 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008685 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013062 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016502 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006960 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007082 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005970 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018624 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007656 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008392 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006397 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005830 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012311 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006203 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007207 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008402 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012300 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007614 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009608 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017176 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007396 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018567 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021294 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018457 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022849 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008969 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006227 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005844 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008342 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006390 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012308 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007968 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007923 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018567 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021294 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018457 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022849 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012308 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007968 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007923 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006891 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008969 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006227 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005844 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008342 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006390 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.004772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2021 % Double Excitation Contribution (+/-): 0.4275 % / 1.3704 % ||T1||/||T2|| : 7.3906 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 | | -0.680527 | | 7 6 | 1 1 | 55 | | 0.680527 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.041641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026817 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= 0.857705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711605 19.363757 2 0.857684 23.338762 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.443750176876875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7596 % Double Excitation Contribution (+/-): 0.3929 % / 96.8475 % ||T1||/||T2|| : 0.1685 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 | | 0.113754 | | 7 6 | 1 1 | 55 | | -0.113754 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.802428 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361214 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.033224 Printed all double excitations greater than 0.197221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5788 % Double Excitation Contribution (+/-): 0.3784 % / 1.0428 % ||T1||/||T2|| : 8.3285 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 | | -0.204124 | | 3 2 | 1 1 | 17 | | -0.204124 | | 6 7 | 1 1 | 70 | | 0.668942 | | 7 6 | 1 1 | 55 | | 0.668942 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005742 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005156 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005213 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004905 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004828 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005742 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004905 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004828 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005213 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006044 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005381 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005156 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005381 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006044 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006093 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006093 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013042 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016481 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006959 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007081 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006393 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005827 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012305 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006201 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008390 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012285 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007608 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009601 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019951 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008684 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005016 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006612 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017152 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007206 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007395 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005963 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018602 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007655 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008391 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005016 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006612 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019951 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008684 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013042 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016481 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006959 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007081 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005963 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018602 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007655 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008391 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006393 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005827 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012305 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006201 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007206 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008390 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012285 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007608 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009601 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017152 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007395 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018554 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021282 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018448 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022840 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008957 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006225 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005844 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008340 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006386 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012295 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007966 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007923 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018554 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021282 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018448 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022840 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012295 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007966 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007923 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006887 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008957 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006225 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005844 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008340 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006386 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004769 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716621 19.500255 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716456 19.495766 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716462 19.495910 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.584972387751947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9645 % Double Excitation Contribution (+/-): 0.3902 % / 96.6453 % ||T1||/||T2|| : 0.1748 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 | | 0.118115 | | 7 6 | 1 1 | 55 | | -0.118115 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.799745 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361773 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.034435 Printed all double excitations greater than 0.197013 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.833758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7063861045 19.2217436895 2 0.7313915474 19.9021764048 3 0.8295111800 22.5721474258 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.595047826250493 @@ 5 2 -198.570042383307197 @@ 5 3 -198.471922750714384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1621 % Double Excitation Contribution : 4.8379 % ||T1||/||T2|| : 4.4351 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 | | -0.490792 | | 3 7 | 1 1 | 129 | | -0.490792 | | 5 1 | 1 2 | 29 | | 0.632979 | | 5 1 | 2 2 | 30 | | 0.227055 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046442 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046442 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055267 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048868 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048368 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0556 % Double Excitation Contribution : 4.9444 % ||T1||/||T2|| : 4.3846 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 | | -0.686086 | | 3 7 | 1 1 | 129 | | 0.686086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048865 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048865 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.050121 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050121 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068789 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045868 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068789 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4530 % Double Excitation Contribution : 5.5470 % ||T1||/||T2|| : 4.1265 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 | | 0.451122 | | 3 7 | 1 1 | 129 | | 0.451122 | | 5 1 | 1 2 | 29 | | 0.705906 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.051803 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.051803 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.070914 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057452 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047539 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.829511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706387 19.221758 2 0.731383 19.901942 3 0.829513 22.572186 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.471921341483323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1632 % Double Excitation Contribution : 4.8368 % ||T1||/||T2|| : 4.4357 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 | | -0.490842 | | 3 7 | 1 1 | 129 | | -0.490842 | | 5 1 | 1 2 | 29 | | 0.632917 | | 5 1 | 2 2 | 30 | | 0.227045 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046437 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046437 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055257 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048861 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048358 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0556 % Double Excitation Contribution : 4.9444 % ||T1||/||T2|| : 4.3846 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 | | -0.686086 | | 3 7 | 1 1 | 129 | | 0.686086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048865 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048865 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.050121 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050121 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068789 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045868 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068789 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4545 % Double Excitation Contribution : 5.5455 % ||T1||/||T2|| : 4.1271 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 | | 0.451114 | | 3 7 | 1 1 | 129 | | 0.451114 | | 5 1 | 1 2 | 29 | | 0.705926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.051792 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.051792 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.070910 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057450 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047525 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194375 Printed all double excitations greater than 0.047098 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= 0.731383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706385 19.221719 2 0.731278 19.899096 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= 0.731278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706385 19.221717 2 0.731278 19.899090 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.570155801394321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1892 % Double Excitation Contribution : 4.8108 % ||T1||/||T2|| : 4.4482 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 | | -0.491947 | | 3 7 | 1 1 | 129 | | -0.491947 | | 5 1 | 1 2 | 29 | | 0.631575 | | 5 1 | 2 2 | 30 | | 0.226665 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046340 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046340 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055035 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048670 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048173 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0919 % Double Excitation Contribution : 4.9081 % ||T1||/||T2|| : 4.4017 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 | | -0.686221 | | 3 7 | 1 1 | 129 | | 0.686221 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048677 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048677 | | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.049987 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.049987 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068411 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045647 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068411 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044308 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706387 19.221765 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.595047051886780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1959 % Double Excitation Contribution : 4.8041 % ||T1||/||T2|| : 4.4515 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 | | -0.492200 | | 3 7 | 1 1 | 129 | | -0.492200 | | 5 1 | 1 2 | 29 | | 0.631273 | | 5 1 | 2 2 | 30 | | 0.226571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046315 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046315 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.054982 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048625 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048129 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.043836 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5752771630 15.6540879087 2 0.6964458338 18.9512551647 3 0.7182703460 19.5451303526 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.726156767761495 @@ 5 2 -198.604988096937461 @@ 5 3 -198.583163584690510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2057 % Double Excitation Contribution (+/-): 0.1682 % / 0.6261 % ||T1||/||T2|| : 11.1757 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 | | 0.867462 | | 5 1 | 2 2 | 30 | | 0.474095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009223 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009223 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004262 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004262 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007998 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005367 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005940 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007110 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007998 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005367 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005940 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007110 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5339 % Double Excitation Contribution (+/-): 0.5157 % / 0.9504 % ||T1||/||T2|| : 8.1981 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 | | 0.687802 | | 3 7 | 1 1 | 129 | | 0.687802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025100 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3514 % Double Excitation Contribution (+/-): 0.4481 % / 1.2006 % ||T1||/||T2|| : 7.7237 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 | | -0.695775 | | 3 7 | 1 1 | 129 | | 0.695775 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.026582 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.026582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025680 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575276 15.654065 2 0.696451 18.951383 3 0.718275 19.545266 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.583158615768696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2057 % Double Excitation Contribution (+/-): 0.1682 % / 0.6261 % ||T1||/||T2|| : 11.1757 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 | | 0.867462 | | 5 1 | 2 2 | 30 | | 0.474095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009223 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009223 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004262 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004262 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007998 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005367 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005940 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007110 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007998 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005367 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005940 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007110 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5339 % Double Excitation Contribution (+/-): 0.5157 % / 0.9504 % ||T1||/||T2|| : 8.1981 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 | | 0.687802 | | 3 7 | 1 1 | 129 | | 0.687802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025100 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3514 % Double Excitation Contribution (+/-): 0.4481 % / 1.2006 % ||T1||/||T2|| : 7.7237 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 | | -0.695775 | | 3 7 | 1 1 | 129 | | 0.695775 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.026582 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.026582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025680 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= 0.696451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575290 15.654424 2 0.696418 18.950510 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.605015470562080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2057 % Double Excitation Contribution (+/-): 0.1682 % / 0.6261 % ||T1||/||T2|| : 11.1757 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 | | 0.867456 | | 5 1 | 2 2 | 30 | | 0.474097 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009224 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009224 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004263 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004263 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007997 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005366 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005941 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007111 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007997 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005366 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005941 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007111 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5356 % Double Excitation Contribution (+/-): 0.5150 % / 0.9494 % ||T1||/||T2|| : 8.2029 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 | | 0.687811 | | 3 7 | 1 1 | 129 | | 0.687811 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025085 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024202 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575441 15.658552 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575441 15.658550 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.725992792916145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2085 % Double Excitation Contribution (+/-): 0.1677 % / 0.6239 % ||T1||/||T2|| : 11.1953 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 | | 0.867524 | | 5 1 | 2 2 | 30 | | 0.473990 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005891 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008397 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008862 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003879 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003767 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006144 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004855 | | 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005130 | | 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006344 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004458 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010177 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005627 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004861 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004861 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004485 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007697 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005967 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009188 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004438 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009188 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004438 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015867 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007410 | | 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005374 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004257 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004257 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008021 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005818 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004549 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006144 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012903 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010381 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004237 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009433 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008490 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008408 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007133 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009380 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003617 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006017 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003894 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004482 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003912 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007133 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009380 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003617 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006017 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003894 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004482 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003912 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003596 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005198 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003596 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009248 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004478 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003620 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004478 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003620 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008054 | | 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004389 | | 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003595 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003902 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003730 | | 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003626 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008542 | | 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004639 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012689 | | 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.006993 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003902 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003730 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008542 | | 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004639 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012689 | | 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.006993 | | 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003626 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007507 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003673 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006410 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007966 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003634 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005340 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005812 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005911 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007078 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005301 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007911 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004472 | | 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004587 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005082 | | 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004061 | | 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004061 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007507 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003673 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006410 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007966 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003634 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005340 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005812 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005911 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007078 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005301 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007911 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004472 | | 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004587 | | 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004061 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005082 | | 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.003559 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.809406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6080303699 16.5453480071 2 0.6292887425 17.1238177508 3 0.8100483778 22.0425376370 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.693403560809458 @@ 6 2 -198.672145188239483 @@ 6 3 -198.491385552924640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2660 % Double Excitation Contribution : 9.7340 % ||T1||/||T2|| : 3.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.840498 | | 5 2 | 2 1 | 32 | | 0.399710 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.161456 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.086600 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.121270 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.081590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190017 Printed all double excitations greater than 0.062399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6004 % Double Excitation Contribution : 5.3996 % ||T1||/||T2|| : 4.1857 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 | | 0.946074 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069509 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065822 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051559 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.066202 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.051205 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.054385 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.047412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6413 % Double Excitation Contribution : 5.3587 % ||T1||/||T2|| : 4.2025 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 | | 0.951556 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066539 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.062528 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.065710 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053552 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.054583 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.047394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046298 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608030 16.545325 2 0.629290 17.123855 3 0.810050 22.042573 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.491384254454431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2660 % Double Excitation Contribution : 9.7340 % ||T1||/||T2|| : 3.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.840501 | | 5 2 | 2 1 | 32 | | 0.399710 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.161457 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.086601 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.121270 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.081590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190017 Printed all double excitations greater than 0.062399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6005 % Double Excitation Contribution : 5.3995 % ||T1||/||T2|| : 4.1857 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 | | 0.946076 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069509 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065822 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051559 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.066202 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.051206 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.054385 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.047412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6413 % Double Excitation Contribution : 5.3587 % ||T1||/||T2|| : 4.2025 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 | | 0.951556 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066539 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.062528 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.065710 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053552 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.054583 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.047394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046298 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= 0.629290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608332 16.553557 2 0.629092 17.118463 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= 0.629092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608332 16.553564 2 0.629092 17.118453 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.672342333421170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3915 % Double Excitation Contribution : 9.6085 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.840711 | | 5 2 | 2 1 | 32 | | 0.399593 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159962 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.085840 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.120479 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.080644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6630 % Double Excitation Contribution : 5.3370 % ||T1||/||T2|| : 4.2116 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 | | 0.945887 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069151 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065314 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051026 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065465 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050512 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.053775 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.046802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046204 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608364 16.554425 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.693069981305342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4053 % Double Excitation Contribution : 9.5947 % ||T1||/||T2|| : 3.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.840790 | | 5 2 | 2 1 | 32 | | 0.399580 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159788 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.085759 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.120396 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.080546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190163 Printed all double excitations greater than 0.061951 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.804226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684241010 15.4676066059 2 0.6159095965 16.7597526702 3 0.8055070427 21.9189616219 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.733009829750216 @@ 6 2 -198.685524334181906 @@ 6 3 -198.495926888056658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9207 % Double Excitation Contribution (+/-): 0.2794 % / 1.8000 % ||T1||/||T2|| : 6.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.881696 | | 5 2 | 2 1 | 32 | | 0.430777 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.060500 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.055049 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.037105 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.4912 % / 1.1955 % ||T1||/||T2|| : 7.6345 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 | | 0.972891 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034456 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.034095 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028598 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030303 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029445 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026517 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1925 % Double Excitation Contribution (+/-): 0.4902 % / 1.3173 % ||T1||/||T2|| : 7.3706 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 | | 0.968332 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033353 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.031395 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.030382 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031430 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027213 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.029391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026889 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.805507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568425 15.467635 2 0.615915 16.759897 3 0.805512 21.919101 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.495921748884285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9207 % Double Excitation Contribution (+/-): 0.2794 % / 1.8000 % ||T1||/||T2|| : 6.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.881696 | | 5 2 | 2 1 | 32 | | 0.430779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.060501 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.055049 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.037105 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.4912 % / 1.1955 % ||T1||/||T2|| : 7.6345 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 | | 0.972892 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034456 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.034095 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028598 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030303 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029445 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026517 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1925 % Double Excitation Contribution (+/-): 0.4902 % / 1.3173 % ||T1||/||T2|| : 7.3706 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 | | 0.968333 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033353 | | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.031395 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.030382 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031430 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027213 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.029391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026889 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= 0.615915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568667 15.474213 2 0.615667 16.753151 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= 0.615667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568667 15.474208 2 0.615666 16.753126 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.685767861318027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9482 % Double Excitation Contribution (+/-): 0.2768 % / 1.7750 % ||T1||/||T2|| : 6.9092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.881930 | | 5 2 | 2 1 | 32 | | 0.430203 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.059810 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054660 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.036645 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3363 % Double Excitation Contribution (+/-): 0.4844 % / 1.1793 % ||T1||/||T2|| : 7.6881 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 | | 0.972895 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034273 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.033855 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028444 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030071 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029083 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026162 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025797 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568727 15.475860 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.732706539793554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9549 % Double Excitation Contribution (+/-): 0.2763 % / 1.7689 % ||T1||/||T2|| : 6.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.882006 | | 5 2 | 2 1 | 32 | | 0.430101 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.059638 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054564 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.036537 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.809406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6080303699 16.5453480071 2 0.6292887425 17.1238177508 3 0.8100483778 22.0425376370 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.693403560809458 @@ 7 2 -198.672145188239483 @@ 7 3 -198.491385552924640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2660 % Double Excitation Contribution : 9.7340 % ||T1||/||T2|| : 3.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.840498 | | 5 3 | 2 1 | 40 | | 0.399710 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.161456 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.086600 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.121270 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.081590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190017 Printed all double excitations greater than 0.062399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6004 % Double Excitation Contribution : 5.3996 % ||T1||/||T2|| : 4.1857 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 | | 0.946074 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069509 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065822 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051559 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.066202 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.047412 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.054385 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.051205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6413 % Double Excitation Contribution : 5.3587 % ||T1||/||T2|| : 4.2025 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 | | 0.951556 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066539 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.062528 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053552 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.065710 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.047394 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046298 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608030 16.545325 2 0.629290 17.123855 3 0.810050 22.042573 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.491384254454459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2660 % Double Excitation Contribution : 9.7340 % ||T1||/||T2|| : 3.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.840501 | | 5 3 | 2 1 | 40 | | 0.399710 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.161457 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.086601 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.121270 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.081590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190017 Printed all double excitations greater than 0.062399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6005 % Double Excitation Contribution : 5.3995 % ||T1||/||T2|| : 4.1857 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 | | 0.946076 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069509 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065822 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051559 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.066202 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.047412 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.054385 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.051206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6413 % Double Excitation Contribution : 5.3587 % ||T1||/||T2|| : 4.2025 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 | | 0.951556 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066539 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.062528 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053552 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.065710 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.047394 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046298 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= 0.629290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608332 16.553557 2 0.629092 17.118463 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= 0.629092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608332 16.553564 2 0.629092 17.118453 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.672342333421199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3915 % Double Excitation Contribution : 9.6085 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.840711 | | 5 3 | 2 1 | 40 | | 0.399593 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159962 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.085840 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.120479 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.080644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6630 % Double Excitation Contribution : 5.3370 % ||T1||/||T2|| : 4.2116 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 | | 0.945887 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069151 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065314 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051026 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065465 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.046802 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.053775 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046204 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608364 16.554425 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.693069981305342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4053 % Double Excitation Contribution : 9.5947 % ||T1||/||T2|| : 3.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.840790 | | 5 3 | 2 1 | 40 | | 0.399580 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159788 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.085759 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.120396 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.080546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190163 Printed all double excitations greater than 0.061951 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.804226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684241010 15.4676066059 2 0.6159095965 16.7597526702 3 0.8055070427 21.9189616219 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.733009829750188 @@ 7 2 -198.685524334181935 @@ 7 3 -198.495926888056658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9207 % Double Excitation Contribution (+/-): 0.2794 % / 1.8000 % ||T1||/||T2|| : 6.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.881696 | | 5 3 | 2 1 | 40 | | 0.430777 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.060500 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.055049 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029571 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.037105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.4912 % / 1.1955 % ||T1||/||T2|| : 7.6345 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 | | 0.972891 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034456 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.034095 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030303 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028598 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029445 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029766 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1925 % Double Excitation Contribution (+/-): 0.4902 % / 1.3173 % ||T1||/||T2|| : 7.3706 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 | | 0.968332 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033353 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.031395 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.030382 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027213 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031430 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.029391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026889 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.805507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568425 15.467635 2 0.615915 16.759897 3 0.805512 21.919101 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.495921748884285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9207 % Double Excitation Contribution (+/-): 0.2794 % / 1.8000 % ||T1||/||T2|| : 6.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.881696 | | 5 3 | 2 1 | 40 | | 0.430779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.060501 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.055049 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029571 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.037105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.4912 % / 1.1955 % ||T1||/||T2|| : 7.6345 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 | | 0.972892 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034456 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.034095 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030303 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028598 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029445 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029766 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1925 % Double Excitation Contribution (+/-): 0.4902 % / 1.3173 % ||T1||/||T2|| : 7.3706 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 | | 0.968333 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033353 | | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.031395 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.030382 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027213 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031430 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.029391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026889 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= 0.615915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568667 15.474213 2 0.615667 16.753151 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= 0.615667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568667 15.474208 2 0.615666 16.753126 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.685767861318055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9482 % Double Excitation Contribution (+/-): 0.2768 % / 1.7750 % ||T1||/||T2|| : 6.9092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.881930 | | 5 3 | 2 1 | 40 | | 0.430203 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.059810 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054660 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029165 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.036645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3363 % Double Excitation Contribution (+/-): 0.4844 % / 1.1793 % ||T1||/||T2|| : 7.6881 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 | | 0.972895 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034273 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.033855 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030071 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028444 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029083 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029429 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025797 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568727 15.475860 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.732706539793526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9549 % Double Excitation Contribution (+/-): 0.2763 % / 1.7689 % ||T1||/||T2|| : 6.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.882006 | | 5 3 | 2 1 | 40 | | 0.430101 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.059638 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054564 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029072 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.036537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 ******************************************************************************* -------------------------- 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= 1.048966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7316745748 19.9098779717 2 0.7339303253 19.9712600655 3 0.8953312505 24.3632026512 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.569759355920212 @@ 8 2 -198.567503605412242 @@ 8 3 -198.406102680274216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9702 % Double Excitation Contribution : 5.0298 % ||T1||/||T2|| : 4.3453 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 | | 0.685766 | | 3 6 | 1 1 | 55 | | 0.685766 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050422 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050422 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.049289 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194905 Printed all double excitations greater than 0.044855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8213 % Double Excitation Contribution : 5.1787 % ||T1||/||T2|| : 4.2790 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 | | 0.685084 | | 3 6 | 1 1 | 55 | | -0.685084 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050279 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050279 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.049401 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7085 % Double Excitation Contribution : 99.2915 % ||T1||/||T2|| : 0.0845 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 | | 0.046884 | | 3 6 | 1 1 | 55 | | -0.046884 | | 6 3 | 1 1 | 32 | | -0.034815 | | 7 2 | 1 1 | 17 | | 0.034815 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.582326 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.265289 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.268596 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.582326 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.268596 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.265289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.016835 Printed all double excitations greater than 0.199290 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= 0.895331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731467 19.904234 2 0.733723 19.965631 3 0.898971 24.462249 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= 0.898971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731475 19.904444 2 0.733731 19.965848 3 0.898888 24.459975 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.402546379799759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0325 % Double Excitation Contribution : 4.9675 % ||T1||/||T2|| : 4.3739 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 | | 0.685999 | | 3 6 | 1 1 | 55 | | 0.685999 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050202 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050202 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048979 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8973 % Double Excitation Contribution : 5.1027 % ||T1||/||T2|| : 4.3125 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 | | 0.685363 | | 3 6 | 1 1 | 55 | | -0.685363 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050069 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050069 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.049098 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6995 % Double Excitation Contribution : 99.3005 % ||T1||/||T2|| : 0.0839 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 | | 0.045986 | | 3 6 | 1 1 | 55 | | -0.045986 | | 6 3 | 1 1 | 32 | | -0.035343 | | 7 2 | 1 1 | 17 | | 0.035343 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.581864 | | 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.265841 | | 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.269042 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.581864 | | 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.269042 | | 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.265841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.016727 Printed all double excitations greater than 0.199299 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= 0.733731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731280 19.899144 2 0.733537 19.960565 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= 0.733537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731280 19.899134 2 0.733537 19.960554 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.567897039810333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0911 % Double Excitation Contribution : 4.9089 % ||T1||/||T2|| : 4.4013 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 | | 0.686218 | | 3 6 | 1 1 | 55 | | 0.686218 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049991 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049991 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048684 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9691 % Double Excitation Contribution : 5.0309 % ||T1||/||T2|| : 4.3448 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 | | 0.685628 | | 3 6 | 1 1 | 55 | | -0.685628 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.049870 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049870 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.048813 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044859 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.731280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731275 19.899017 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.570158484679041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0911 % Double Excitation Contribution : 4.9089 % ||T1||/||T2|| : 4.4013 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 | | 0.686218 | | 3 6 | 1 1 | 55 | | 0.686218 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049991 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049991 | | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048684 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044312 ******************************************************************************* -------------------------- 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= 1.052405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7187321644 19.5576970683 2 0.7346137657 19.9898574242 3 0.8995434953 24.4778236628 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.582701766373873 @@ 8 2 -198.566820165032851 @@ 8 3 -198.401890435476218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3035 % Double Excitation Contribution (+/-): 0.4595 % / 1.2369 % ||T1||/||T2|| : 7.6122 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 | | 0.695594 | | 3 6 | 1 1 | 55 | | 0.695594 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009526 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009526 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005300 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005300 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025549 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025549 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006937 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005299 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024955 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005299 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024955 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007870 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008714 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007870 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008714 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006937 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008132 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006020 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.006020 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008132 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006723 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006723 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008892 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006663 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007331 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011724 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007704 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008438 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006154 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015997 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006759 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007704 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011724 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006154 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008438 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006663 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007331 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007323 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008892 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021933 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021113 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.015124 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.009001 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009486 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005947 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005278 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005671 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005454 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007342 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005608 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006971 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005735 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007486 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005447 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021933 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021113 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.015124 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009486 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.009001 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005947 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005671 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005278 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007342 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005454 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006971 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005735 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005608 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005447 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016490 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007340 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006871 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009740 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006239 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008103 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007957 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011936 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007313 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.008047 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021341 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008218 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005480 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015997 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018554 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006759 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006680 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018536 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007323 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008453 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005480 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021341 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008218 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016490 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007340 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018536 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008453 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006871 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009740 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006239 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008103 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007957 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011936 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007313 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.008047 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018554 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.005210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2319 % Double Excitation Contribution (+/-): 0.5059 % / 1.2622 % ||T1||/||T2|| : 7.4537 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 | | 0.697162 | | 3 6 | 1 1 | 55 | | -0.697162 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009429 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009429 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025724 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025724 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006934 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005879 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005446 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.025134 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005879 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005446 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.025134 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008466 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009627 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008466 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009627 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006934 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008386 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006138 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006138 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008386 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007154 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007154 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009045 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007284 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007311 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014391 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009265 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008688 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005883 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016905 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007477 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009265 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014391 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005883 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008688 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007284 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007311 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007454 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009045 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021970 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.021094 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.006113 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006161 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005357 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005764 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005357 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007788 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005736 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.006106 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005736 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010811 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.006009 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.010353 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008901 | | 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006630 | | 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006277 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005692 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021970 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021094 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.006113 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006161 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005764 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005357 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005357 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007788 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006106 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005736 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005736 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.006009 | | 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006277 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008901 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016451 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007335 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006941 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009885 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006358 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008228 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007931 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012177 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007277 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007971 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021805 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008311 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005478 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016905 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.019095 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007477 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006408 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021577 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007454 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008707 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005478 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021805 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008311 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016451 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007335 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021577 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008707 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006941 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009885 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006358 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008228 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007931 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012177 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007277 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007971 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019095 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.005319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4574 % Double Excitation Contribution (+/-): 0.3573 % / 97.1854 % ||T1||/||T2|| : 0.1587 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 | | 0.078326 | | 3 6 | 1 1 | 55 | | 0.078326 | | 6 3 | 1 1 | 32 | | -0.074580 | | 7 2 | 1 1 | 17 | | -0.074580 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.576379 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.261040 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.265335 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.576379 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.265335 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.261040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.031352 Printed all double excitations greater than 0.197527 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= 0.899543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718504 19.551477 2 0.734403 19.984129 3 0.903146 24.575858 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= 0.903146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718518 19.551861 2 0.734418 19.984534 3 0.903065 24.573643 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.398369137147625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3267 % Double Excitation Contribution (+/-): 0.4540 % / 1.2193 % ||T1||/||T2|| : 7.6656 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 | | 0.695683 | | 3 6 | 1 1 | 55 | | 0.695683 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009504 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009504 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005297 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005297 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025441 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025441 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006936 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005258 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024801 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005258 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024801 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007781 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008629 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007781 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008629 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006936 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008085 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005975 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005975 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008085 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006687 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006687 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008861 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006636 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007302 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011596 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007595 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008428 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006149 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015757 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006741 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007595 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011596 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006149 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008428 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006636 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007302 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007309 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008861 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021785 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021013 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014783 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008835 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009315 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005933 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005263 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005632 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005440 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007297 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005584 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006888 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005707 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007453 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005427 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021785 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021013 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014783 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009315 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008835 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005933 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005632 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005263 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007297 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005440 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006888 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005707 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005584 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005427 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016298 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007328 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006837 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009716 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006219 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008091 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007857 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011817 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007263 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007991 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021119 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008205 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005474 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015757 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018340 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006741 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006670 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018339 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007309 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008441 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005474 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021119 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008205 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016298 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007328 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018339 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008441 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006837 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009716 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006219 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008091 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007857 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011817 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007263 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007991 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018340 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.005174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2563 % Double Excitation Contribution (+/-): 0.4983 % / 1.2453 % ||T1||/||T2|| : 7.5067 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 | | 0.697257 | | 3 6 | 1 1 | 55 | | -0.697257 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009411 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009411 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025607 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025607 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006932 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005840 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005409 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.024970 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005840 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005409 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024970 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008379 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009538 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008379 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009538 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006932 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008340 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006094 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006094 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008340 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007113 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007113 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009012 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007252 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007282 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014258 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009149 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008678 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005877 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016650 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007454 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009149 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014258 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005877 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008678 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007252 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007282 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007438 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009012 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021815 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020989 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.005900 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006147 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005341 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005723 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005341 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007733 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005715 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.006022 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005715 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010414 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.005814 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.010096 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008750 | | 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006472 | | 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006165 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005594 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021815 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020989 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.005900 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006147 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005723 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005341 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005341 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007733 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006022 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005715 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005715 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.005814 | | 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006165 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008750 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016261 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007324 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006906 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009856 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006337 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008214 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007827 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012053 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007229 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007915 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021574 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008298 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005472 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016650 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.018874 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007454 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006397 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021370 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007438 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008695 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005472 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021574 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008298 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016261 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007324 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021370 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008695 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006906 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009856 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006337 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008214 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007827 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012053 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007229 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007915 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018874 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.005282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4531 % Double Excitation Contribution (+/-): 0.3552 % / 97.1917 % ||T1||/||T2|| : 0.1586 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 | | 0.076938 | | 3 6 | 1 1 | 55 | | 0.076938 | | 6 3 | 1 1 | 32 | | -0.075837 | | 7 2 | 1 1 | 17 | | -0.075837 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.575953 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.261592 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.265777 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.575953 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.265777 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.261592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.031325 Printed all double excitations greater than 0.197532 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= 0.734418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718294 19.545776 2 0.734208 19.978825 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= 0.734208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718293 19.545756 2 0.734208 19.978804 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.567226364726508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3489 % Double Excitation Contribution (+/-): 0.4486 % / 1.2025 % ||T1||/||T2|| : 7.7179 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 | | 0.695764 | | 3 6 | 1 1 | 55 | | 0.695764 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009482 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009482 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005294 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005294 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025331 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025331 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006935 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005216 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024649 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005216 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024649 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007693 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008541 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007693 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008541 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006935 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008039 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005930 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005930 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008039 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006650 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006650 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008829 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006607 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007271 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011473 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007489 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008418 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006145 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015529 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006722 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007489 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011473 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006145 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008418 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006607 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007271 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007293 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008829 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021640 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020914 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014476 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008693 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009163 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005920 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005246 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005592 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005427 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007253 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005559 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006804 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005680 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007419 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005407 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021640 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020914 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014476 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009163 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008693 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005920 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005592 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005246 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007253 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005427 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006804 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005680 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005559 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005407 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016117 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007316 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006802 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009689 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006199 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008077 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007762 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011702 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007215 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007936 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020905 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008193 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005468 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015529 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018133 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006722 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006659 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018150 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007293 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008429 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005468 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020905 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008193 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016117 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007316 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018150 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008429 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006802 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009689 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006199 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008077 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007762 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011702 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007215 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007936 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018133 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.005140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2797 % Double Excitation Contribution (+/-): 0.4912 % / 1.2290 % ||T1||/||T2|| : 7.5585 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 | | 0.697348 | | 3 6 | 1 1 | 55 | | -0.697348 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009392 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009392 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025493 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025493 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006931 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005801 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005372 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.024813 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005801 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005372 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024813 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008294 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009451 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008294 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009451 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006931 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008294 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006050 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006050 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008294 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007074 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007074 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008980 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007222 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007255 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014128 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009035 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008666 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005871 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016406 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007431 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009035 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014128 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005871 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008666 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007222 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007255 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007422 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008980 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021666 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020887 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.005718 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006134 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005325 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005683 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005325 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007679 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005693 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005942 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005693 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010068 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.005586 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.009868 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008575 | | 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006332 | | 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006055 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005504 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021666 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020887 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.005718 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006134 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005683 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005325 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005325 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007679 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005942 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005693 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005693 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.005586 | | 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006055 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008575 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016075 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007313 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006872 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009829 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006317 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008200 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007726 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011932 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007180 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007859 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021353 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008285 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005465 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016406 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.018661 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007431 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006386 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021169 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007422 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008681 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005465 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021353 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008285 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016075 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007313 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021169 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008681 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006872 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009829 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006317 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008200 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007726 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011932 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007180 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007859 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018661 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.005246 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718274 19.545226 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.583160053216204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3506 % Double Excitation Contribution (+/-): 0.4481 % / 1.2013 % ||T1||/||T2|| : 7.7218 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 | | 0.695773 | | 3 6 | 1 1 | 55 | | 0.695773 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009480 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009480 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005293 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005293 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025323 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025323 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006934 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005213 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024639 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005213 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024639 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007686 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008535 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007686 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008535 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006934 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008033 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005926 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005926 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008033 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006646 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006646 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008825 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006605 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007269 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011462 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007480 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008417 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006144 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015510 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006721 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007480 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011462 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006144 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008417 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006605 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007269 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007291 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008825 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021628 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020906 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014466 | | 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008688 | | 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009159 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005918 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005244 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005588 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005425 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007251 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005557 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006801 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005677 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007416 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005405 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021628 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020906 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014466 | | 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009159 | | 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008688 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005918 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005588 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005244 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007251 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005425 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006801 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005677 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005557 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005405 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016100 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007315 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006799 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009688 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006197 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008076 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007754 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011692 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007210 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007931 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020888 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008192 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005467 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015510 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018117 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006721 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006658 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018133 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007291 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008428 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005467 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020888 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008192 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016100 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007315 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018133 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008428 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006799 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009688 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006197 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008076 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007754 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011692 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007210 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007931 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018117 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.005137 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7363054449 Total MP2 energy: -199.2830472664 Total CC2 energy: -199.2873514123 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8652497 | 23.54464 | 189900.358 | 96.39 | | ^1Ag | 2 | 0.9098066 | 24.75710 | 199679.463 | 95.26 | | ^1Ag | 3 | 0.9492324 | 25.82993 | 208332.437 | 96.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8212310 | 22.34683 | 180239.362 | 98.95 | | ^3Ag | 2 | 0.8498815 | 23.12645 | 186527.425 | 98.71 | | ^3Ag | 3 | 0.9219269 | 25.08691 | 202339.575 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3636736 | 9.89606 | 79817.121 | 97.03 | | ^1B3u | 2 | 0.7123384 | 19.38371 | 156340.213 | 95.62 | | ^1B3u | 3 | 0.8881467 | 24.16770 | 194925.678 | 94.42 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3076516 | 8.37163 | 67521.715 | 99.06 | | ^3B3u | 2 | 0.6972686 | 18.97364 | 153032.762 | 98.47 | | ^3B3u | 3 | 0.8679645 | 23.61852 | 190496.187 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3636736 | 9.89606 | 79817.121 | 97.03 | | ^1B2u | 2 | 0.7123384 | 19.38371 | 156340.213 | 95.62 | | ^1B2u | 3 | 0.8881467 | 24.16770 | 194925.678 | 94.42 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3076516 | 8.37163 | 67521.715 | 99.06 | | ^3B2u | 2 | 0.6972686 | 18.97364 | 153032.762 | 98.47 | | ^3B2u | 3 | 0.8679645 | 23.61852 | 190496.187 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8652498 | 23.54465 | 189900.388 | 95.99 | | ^1B1g | 2 | 0.8653716 | 23.54796 | 189927.109 | 96.20 | | ^1B1g | 3 | 0.9842096 | 26.78170 | 216009.030 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8498816 | 23.12646 | 186527.453 | 98.71 | | ^3B1g | 2 | 0.8658924 | 23.56213 | 190041.414 | 98.55 | | ^3B1g | 3 | 0.9772977 | 26.59362 | 214492.052 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6993129 | 19.02927 | 153481.445 | 96.19 | | ^1B1u | 2 | 0.7223702 | 19.65669 | 158541.933 | 96.03 | | ^1B1u | 3 | 0.8258121 | 22.47149 | 181244.795 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5841725 | 15.89614 | 128211.039 | 99.41 | | ^3B1u | 2 | 0.6896408 | 18.76608 | 151358.664 | 98.76 | | ^3B1u | 3 | 0.7102587 | 19.32712 | 155883.767 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6168244 | 16.78465 | 135377.317 | 95.84 | | ^1B2g | 2 | 0.6266621 | 17.05234 | 137536.422 | 95.81 | | ^1B2g | 3 | 0.8009043 | 21.79371 | 175778.165 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5767102 | 15.69308 | 126573.260 | 98.82 | | ^3B2g | 2 | 0.6074367 | 16.52919 | 133316.934 | 98.56 | | ^3B2g | 3 | 0.7973917 | 21.69813 | 175007.240 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6168244 | 16.78465 | 135377.317 | 95.84 | | ^1B3g | 2 | 0.6266621 | 17.05234 | 137536.422 | 95.81 | | ^1B3g | 3 | 0.8009043 | 21.79371 | 175778.165 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5767102 | 15.69308 | 126573.260 | 98.82 | | ^3B3g | 2 | 0.6074367 | 16.52919 | 133316.934 | 98.56 | | ^3B3g | 3 | 0.7973917 | 21.69813 | 175007.240 | 98.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7223704 | 19.65670 | 158541.979 | 96.03 | | ^1Au | 2 | 0.7248390 | 19.72387 | 159083.780 | 96.16 | | ^1Au | 3 | 1.1273060 | 30.67556 | 247415.065 | 94.39 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7102597 | 19.32715 | 155883.994 | 98.62 | | ^3Au | 2 | 0.7253454 | 19.73765 | 159194.909 | 98.52 | | ^3Au | 3 | 1.1202375 | 30.48321 | 245863.713 | 97.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4221017074 2 ^1Ag -198.3775448269 3 ^1Ag -198.3381189770 1 ^3Ag -198.4661204474 2 ^3Ag -198.4374699234 3 ^3Ag -198.3654244660 1 ^1B3u -198.9236778476 2 ^1B3u -198.5750129831 3 ^1B3u -198.3992046641 1 ^3B3u -198.9796998379 2 ^3B3u -198.5900828389 3 ^3B3u -198.4193869109 1 ^1B2u -198.9236778476 2 ^1B2u -198.5750129831 3 ^1B2u -198.3992046641 1 ^3B2u -198.9796998379 2 ^3B2u -198.5900828389 3 ^3B2u -198.4193869109 1 ^1B1g -198.4221015714 2 ^1B1g -198.4219798206 3 ^1B1g -198.3031418442 1 ^3B1g -198.4374697936 2 ^3B1g -198.4214590097 3 ^3B1g -198.3100537045 1 ^1B1u -198.5880384890 2 ^1B1u -198.5649812077 3 ^1B1u -198.4615393538 1 ^3B1u -198.7031789300 2 ^3B1u -198.5977105884 3 ^3B1u -198.5770927013 1 ^1B2g -198.6705269647 2 ^1B2g -198.6606893575 3 ^1B2g -198.4864471529 1 ^3B2g -198.7106412022 2 ^3B2g -198.6799147617 3 ^3B2g -198.4899597495 1 ^1B3g -198.6705269647 2 ^1B3g -198.6606893575 3 ^1B3g -198.4864471529 1 ^3B3g -198.7106412022 2 ^3B3g -198.6799147617 3 ^3B3g -198.4899597495 1 ^1Au -198.5649809987 2 ^1Au -198.5625123725 3 ^1Au -198.1600454213 1 ^3Au -198.5770916691 2 ^3Au -198.5620060301 3 ^3Au -198.1671138969 Total SCF energy: -198.7363054449 Total RSTAR energy: -199.2873514123 Total CCSD energy: -199.2852005389 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8696374 | 23.66404 | 190863.338 | 93.21 | | ^1Ag | 2 | 0.9112164 | 24.79546 | 199988.889 | 71.54 | | ^1Ag | 3 | 0.9260213 | 25.19832 | 203238.187 | 10.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8242515 | 22.42902 | 180902.292 | 99.07 | | ^3Ag | 2 | 0.8559766 | 23.29231 | 187865.151 | 98.89 | | ^3Ag | 3 | 0.9238213 | 25.13846 | 202755.328 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3632667 | 9.88499 | 79727.817 | 96.47 | | ^1B3u | 2 | 0.7218997 | 19.64389 | 158438.661 | 95.70 | | ^1B3u | 3 | 0.8985454 | 24.45066 | 197207.923 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3052044 | 8.30503 | 66984.618 | 98.97 | | ^3B3u | 2 | 0.7052941 | 19.19203 | 154794.161 | 98.62 | | ^3B3u | 3 | 0.8767657 | 23.85801 | 192427.836 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3632667 | 9.88499 | 79727.817 | 96.47 | | ^1B2u | 2 | 0.7218997 | 19.64389 | 158438.661 | 95.70 | | ^1B2u | 3 | 0.8985454 | 24.45066 | 197207.923 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3052044 | 8.30503 | 66984.618 | 98.97 | | ^3B2u | 2 | 0.7052941 | 19.19203 | 154794.161 | 98.62 | | ^3B2u | 3 | 0.8767657 | 23.85801 | 192427.836 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8696373 | 23.66403 | 190863.323 | 91.42 | | ^1B1g | 2 | 0.8732118 | 23.76130 | 191647.842 | 96.45 | | ^1B1g | 3 | 0.9260227 | 25.19836 | 203238.499 | 7.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8559778 | 23.29234 | 187865.406 | 98.89 | | ^3B1g | 2 | 0.8674013 | 23.60319 | 190372.584 | 94.75 | | ^3B1g | 3 | 0.9031638 | 24.57634 | 198221.546 | 48.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7058295 | 19.20660 | 154911.672 | 96.14 | | ^1B1u | 2 | 0.7301008 | 19.86705 | 160238.599 | 96.18 | | ^1B1u | 3 | 0.8337581 | 22.68771 | 182988.739 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5748618 | 15.64279 | 126167.585 | 99.31 | | ^3B1u | 2 | 0.6942984 | 18.89282 | 152380.886 | 98.88 | | ^3B1u | 3 | 0.7168640 | 19.50686 | 157333.468 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6140163 | 16.70823 | 134760.990 | 93.35 | | ^1B2g | 2 | 0.6290457 | 17.11721 | 138059.582 | 95.77 | | ^1B2g | 3 | 0.8094057 | 22.02505 | 177644.011 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5719723 | 15.56416 | 125533.417 | 98.52 | | ^3B2g | 2 | 0.6146787 | 16.72626 | 134906.377 | 98.72 | | ^3B2g | 3 | 0.8042259 | 21.88410 | 176507.189 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6140163 | 16.70823 | 134760.990 | 93.35 | | ^1B3g | 2 | 0.6290457 | 17.11721 | 138059.582 | 95.77 | | ^1B3g | 3 | 0.8094057 | 22.02505 | 177644.011 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5719723 | 15.56416 | 125533.417 | 98.52 | | ^3B3g | 2 | 0.6146787 | 16.72626 | 134906.377 | 98.72 | | ^3B3g | 3 | 0.8042259 | 21.88410 | 176507.189 | 98.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7301013 | 19.86707 | 160238.703 | 96.18 | | ^1Au | 2 | 0.7325505 | 19.93371 | 160776.249 | 96.27 | | ^1Au | 3 | 1.0489659 | 28.54381 | 230221.400 | 1.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7168643 | 19.50687 | 157333.535 | 98.76 | | ^3Au | 2 | 0.7329517 | 19.94463 | 160864.305 | 98.70 | | ^3Au | 3 | 1.0524047 | 28.63739 | 230976.129 | 8.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4155631774 2 ^1Ag -198.3739841042 3 ^1Ag -198.3591792159 1 ^3Ag -198.4609490416 2 ^3Ag -198.4292239221 3 ^3Ag -198.3613792797 1 ^1B3u -198.9219338736 2 ^1B3u -198.5633008736 3 ^1B3u -198.3866551182 1 ^3B3u -198.9799961618 2 ^3B3u -198.5799064412 3 ^3B3u -198.4084347977 1 ^1B2u -198.9219338736 2 ^1B2u -198.5633008736 3 ^1B2u -198.3866551182 1 ^3B2u -198.9799961618 2 ^3B2u -198.5799064412 3 ^3B2u -198.4084347977 1 ^1B1g -198.4155632433 2 ^1B1g -198.4119887106 3 ^1B1g -198.3591777924 1 ^3B1g -198.4292227584 2 ^3B1g -198.4177992132 3 ^3B1g -198.3820367110 1 ^1B1u -198.5793710202 2 ^1B1u -198.5550997549 3 ^1B1u -198.4514424880 1 ^3B1u -198.7103387191 2 ^3B1u -198.5909021288 3 ^3B1u -198.5683365075 1 ^1B2g -198.6711842830 2 ^1B2g -198.6561547940 3 ^1B2g -198.4757948627 1 ^3B2g -198.7132281999 2 ^3B2g -198.6705218530 3 ^3B2g -198.4809746040 1 ^1B3g -198.6711842830 2 ^1B3g -198.6561547940 3 ^1B3g -198.4757948627 1 ^3B3g -198.7132281999 2 ^3B3g -198.6705218530 3 ^3B3g -198.4809746040 1 ^1Au -198.5550992807 2 ^1Au -198.5526500426 3 ^1Au -198.2362346491 1 ^3Au -198.5683361990 2 ^3Au -198.5522488298 3 ^3Au -198.2327958517 Total SCF energy: -198.7363054449 Total RSTAR energy: -199.2852005389 Total CC3 energy: -199.3014339307 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7482590 | 20.36116 | 164223.860 | 1.76 | | ^1Ag | 2 | 0.7681287 | 20.90185 | 168584.769 | 3.27 | | ^1Ag | 3 | 0.8751332 | 23.81359 | 192069.529 | 95.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8267583 | 22.49724 | 181452.472 | 98.83 | | ^3Ag | 2 | 0.8576794 | 23.33864 | 188238.876 | 98.58 | | ^3Ag | 3 | 0.9227266 | 25.10867 | 202515.069 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3624333 | 9.86231 | 79544.920 | 95.80 | | ^1B3u | 2 | 0.7208661 | 19.61576 | 158211.816 | 94.23 | | ^1B3u | 3 | 0.8949969 | 24.35411 | 196429.121 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3049588 | 8.29835 | 66930.713 | 98.77 | | ^3B3u | 2 | 0.7048230 | 19.17921 | 154690.756 | 98.12 | | ^3B3u | 3 | 0.8739005 | 23.78004 | 191798.982 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3624333 | 9.86231 | 79544.920 | 95.80 | | ^1B2u | 2 | 0.7208661 | 19.61576 | 158211.816 | 94.23 | | ^1B2u | 3 | 0.8949969 | 24.35411 | 196429.121 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3049588 | 8.29835 | 66930.713 | 98.77 | | ^3B2u | 2 | 0.7048230 | 19.17921 | 154690.756 | 98.12 | | ^3B2u | 3 | 0.8739005 | 23.78004 | 191798.982 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7482590 | 20.36116 | 164223.869 | 1.16 | | ^1B1g | 2 | 0.8745607 | 23.79801 | 191943.886 | 95.46 | | ^1B1g | 3 | 0.8751346 | 23.81362 | 192069.837 | 94.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7164615 | 19.49591 | 157245.132 | 2.96 | | ^3B1g | 2 | 0.8576838 | 23.33876 | 188239.824 | 98.58 | | ^3B1g | 3 | 0.8756336 | 23.82720 | 192179.367 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7063869 | 19.22176 | 155033.998 | 95.20 | | ^1B1u | 2 | 0.7312781 | 19.89909 | 160496.996 | 95.09 | | ^1B1u | 3 | 0.8295126 | 22.57219 | 182056.968 | 94.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5754411 | 15.65855 | 126294.730 | 99.21 | | ^3B1u | 2 | 0.6964185 | 18.95051 | 152846.183 | 98.54 | | ^3B1u | 3 | 0.7182753 | 19.54527 | 157643.209 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6083639 | 16.55443 | 133520.452 | 90.41 | | ^1B2g | 2 | 0.6290916 | 17.11845 | 138069.645 | 94.66 | | ^1B2g | 3 | 0.8100497 | 22.04257 | 177785.352 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5687274 | 15.47586 | 124821.233 | 97.95 | | ^3B2g | 2 | 0.6156661 | 16.75313 | 135123.082 | 98.34 | | ^3B2g | 3 | 0.8055122 | 21.91910 | 176789.488 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6083639 | 16.55443 | 133520.452 | 90.41 | | ^1B3g | 2 | 0.6290916 | 17.11845 | 138069.645 | 94.66 | | ^1B3g | 3 | 0.8100497 | 22.04257 | 177785.352 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5687274 | 15.47586 | 124821.233 | 97.95 | | ^3B3g | 2 | 0.6156661 | 16.75313 | 135123.082 | 98.34 | | ^3B3g | 3 | 0.8055122 | 21.91910 | 176789.488 | 98.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7312754 | 19.89902 | 160496.407 | 95.09 | | ^1Au | 2 | 0.7335369 | 19.96055 | 160992.737 | 94.97 | | ^1Au | 3 | 0.8988876 | 24.45997 | 197283.012 | 0.70 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7182739 | 19.54523 | 157642.893 | 98.35 | | ^3Au | 2 | 0.7342076 | 19.97880 | 161139.933 | 98.28 | | ^3Au | 3 | 0.9030648 | 24.57364 | 198199.811 | 2.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5531749625 2 ^1Ag -198.5333051972 3 ^1Ag -198.4263007558 1 ^3Ag -198.4746756297 2 ^3Ag -198.4437544953 3 ^3Ag -198.3787073731 1 ^1B3u -198.9390006031 2 ^1B3u -198.5805678502 3 ^1B3u -198.4064369930 1 ^3B3u -198.9964751622 2 ^3B3u -198.5966109792 3 ^3B3u -198.4275334584 1 ^1B2u -198.9390006031 2 ^1B2u -198.5805678502 3 ^1B2u -198.4064369930 1 ^3B2u -198.9964751622 2 ^3B2u -198.5966109792 3 ^3B2u -198.4275334584 1 ^1B1g -198.5531749207 2 ^1B1g -198.4268732273 3 ^1B1g -198.4262993519 1 ^3B1g -198.5849723878 2 ^3B1g -198.4437501769 3 ^3B1g -198.4258002961 1 ^1B1u -198.5950470519 2 ^1B1u -198.5701558014 3 ^1B1u -198.4719213415 1 ^3B1u -198.7259927929 2 ^3B1u -198.6050154706 3 ^3B1u -198.5831586158 1 ^1B2g -198.6930699813 2 ^1B2g -198.6723423334 3 ^1B2g -198.4913842545 1 ^3B2g -198.7327065398 2 ^3B2g -198.6857678613 3 ^3B2g -198.4959217489 1 ^1B3g -198.6930699813 2 ^1B3g -198.6723423334 3 ^1B3g -198.4913842545 1 ^3B3g -198.7327065398 2 ^3B3g -198.6857678613 3 ^3B3g -198.4959217489 1 ^1Au -198.5701584847 2 ^1Au -198.5678970398 3 ^1Au -198.4025463798 1 ^3Au -198.5831600532 2 ^3Au -198.5672263647 3 ^3Au -198.3983691371 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 89778.074 22655.440 Date and time (Linux) : Thu Jan 23 02:23:16 2020 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 56 minutes 21 seconds Total wall time used in DALTON: 6 hours 17 minutes 36 seconds Date and time (Linux) : Thu Jan 23 02:23:16 2020 Host name : nazare063.cluster