************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:04:35 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.80000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.809721 0.000000 1.000000 0.000000 IC 6.809721 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 74214.35 MHz ( 2.475524 cm-1) @ Nuclear repulsion energy : 50.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.61 seconds Total CPU time used in HERMIT: 2.80 seconds Total wall time used in HERMIT: 0.74 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.441656 -2.189683 -0.683623 Huckel EHT eigenvalues for symmetry : 2 -0.925118 Huckel EHT eigenvalues for symmetry : 3 -0.925118 Huckel EHT eigenvalues for symmetry : 5 -26.426873 -1.293692 -0.334873 Huckel EHT eigenvalues for symmetry : 6 -0.534882 Huckel EHT eigenvalues for symmetry : 7 -0.534882 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare092.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -197.247875123 5.51D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975030 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.947032949 1.32D+00 -6.99D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967974 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.000626032 3.84D-01 -5.36D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980185 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.005682632 7.45D-02 -5.06D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976327 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.005979320 8.94D-03 -2.97D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.977000 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.005983377 8.71D-04 -4.06D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976926 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.005983425 1.59D-04 -4.80D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976931 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.005983427 1.32D-05 -1.48D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976930 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.005983427 8.60D-07 -1.16D-11 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.005983426628 8.60D-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 -26.37936258 -2.48420444 -1.01263329 0.46964233 0.60223716 1.31881743 1.79366270 2.03049643 2.77219572 4.22966847 4.55162426 5.09250286 5.15628647 5.64857550 7.69579601 11.00507217 11.50621348 11.64728820 12.53065256 13.62691724 14.83709663 15.11992153 15.35059380 2 B3u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719 4.52166004 5.05777197 6.08017056 10.97549639 12.28129180 14.41784262 14.99914243 15.22624964 17.14205345 30.94436082 33.84360923 3 B2u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719 4.52166004 5.05777197 6.08017056 10.97549639 12.28129180 14.41784262 14.99914243 15.22624964 17.14205345 30.94436082 33.84360923 4 B1g 1.31881751 4.22966847 5.15628651 11.50621348 11.64728818 14.83709691 15.35059345 31.07658264 5 B1u -26.37543095 -1.27769983 0.40665566 1.02202280 1.28777702 1.93480752 1.99795002 2.66966522 3.95570920 5.34820977 5.52631210 5.62436579 6.14916496 6.86170753 9.47378945 11.49064797 12.19554947 14.48867091 14.75819180 15.14918670 15.32948677 16.96355432 6 B2g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636 4.93091307 5.60484889 8.13013985 12.75992568 13.58157310 14.74456969 15.30989796 15.73499932 20.87113103 31.97882452 36.32602938 7 B3g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636 4.93091307 5.60484889 8.13013985 12.75992568 13.58157310 14.74456969 15.30989796 15.73499932 20.87113103 31.97882452 36.32602938 8 Au 1.93480769 5.34820979 6.14916491 12.19554947 14.48867092 15.32948674 16.96355427 31.52623872 E(LUMO) : 0.40665566 au (symmetry 5) - E(HOMO) : -0.42155656 au (symmetry 7) ------------------------------------------ gap : 0.82821222 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 8.60D-04 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.632 0.340 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.005983426628 @ Nuclear repulsion: 50.625000000000 @ Electronic energy: -248.630983426628 @ Final gradient norm: 0.000000859898 Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare092.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7087 -0.0120 0.0019 0.0838 -0.0099 0.0000 0.1265 2 F :s 0.0091 0.6308 0.2629 0.0631 0.0084 0.0000 0.7620 3 F :s -0.0001 0.0123 -0.0331 -0.8566 0.3240 -0.0000 -1.7754 4 F :s -0.0024 -0.0894 0.0634 0.0790 0.0042 0.0000 1.3398 5 F :s -0.0029 -0.1244 0.1984 2.9689 -0.4162 0.0000 2.5629 6 F :pz -0.0131 -0.3664 0.6826 -0.1793 -0.1194 0.0000 -0.2158 7 F :pz 0.0065 -0.0086 -0.0025 0.1798 0.2859 -0.0000 -0.3880 8 F :pz 0.0071 0.1221 -0.0813 -0.8396 -1.6931 -0.0000 2.6097 9 F :pz 0.0030 0.0803 -0.0853 0.2705 1.6964 -0.0000 -1.2463 10 F :dxx -0.0006 -0.0007 0.0020 -0.0306 0.0049 -0.0058 -0.0535 11 F :dyy -0.0006 -0.0007 0.0020 -0.0306 0.0049 0.0058 -0.0535 12 F :dzz -0.0002 0.0039 -0.0035 -0.0298 0.0013 -0.0000 -0.0160 13 F :dxx 0.0002 -0.0073 0.0051 -0.0576 0.0089 -0.0247 -0.1186 14 F :dyy 0.0002 -0.0073 0.0051 -0.0576 0.0089 0.0247 -0.1186 15 F :dzz -0.0005 0.0270 -0.0240 -0.0687 0.0902 -0.0000 -0.2444 16 F :dxx -0.0001 -0.0000 -0.0091 -0.5607 0.1912 -0.3027 -1.0696 17 F :dyy -0.0001 -0.0000 -0.0091 -0.5607 0.1912 0.3027 -1.0696 18 F :dzz 0.0001 0.0078 -0.0234 -0.5668 0.0440 -0.0000 -0.3558 22 F :fxxz -0.0002 -0.0046 0.0009 0.0859 0.1655 0.0004 -0.2197 23 F :fyyz -0.0002 -0.0046 0.0009 0.0859 0.1655 -0.0004 -0.2197 24 F :fzzz -0.0003 -0.0084 0.0040 0.0871 0.2017 0.0000 -0.3421 25 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 0.0060 -0.0180 26 F :g500 -0.0002 0.0009 -0.0005 -0.0203 0.0054 -0.0000 -0.0361 27 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 0.0046 -0.0385 28 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 -0.0060 -0.0180 29 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 -0.0046 -0.0385 Orbital 8 9 10 11 12 13 1 F :s -0.1797 -0.0619 -0.0000 0.1717 -0.3494 -0.0000 2 F :s -1.0399 -0.2786 -0.0000 0.4053 -0.7565 -0.0000 3 F :s 1.4929 0.2326 0.0000 -4.0693 4.1437 0.0000 4 F :s -2.2694 -3.6543 -0.0000 5.1811 -7.5556 -0.0000 5 F :s -2.3013 0.6219 -0.0000 2.0083 -2.1107 -0.0000 6 F :pz -0.4893 0.0963 -0.0000 -0.0464 0.2653 -0.0000 7 F :pz -0.6721 2.5865 0.0000 -0.1173 -0.2249 0.0000 8 F :pz 3.6338 -9.1650 0.0000 3.2693 2.4812 0.0000 9 F :pz -0.7619 -0.1864 -0.0000 -0.9587 -0.5098 0.0000 10 F :dxx 0.0534 0.0126 -0.0250 -0.0743 0.1451 -0.0656 11 F :dyy 0.0534 0.0126 0.0250 -0.0743 0.1451 0.0656 12 F :dzz 0.0713 0.0619 0.0000 -0.0529 0.1588 0.0000 13 F :dxx 0.1137 0.0648 -0.0161 -0.1847 0.3598 -0.0217 14 F :dyy 0.1137 0.0648 0.0161 -0.1847 0.3598 0.0217 15 F :dzz 0.0223 -0.3663 0.0000 -0.9181 0.0339 0.0000 16 F :dxx 0.7383 -0.3875 0.1521 -1.1769 1.0014 0.1755 17 F :dyy 0.7383 -0.3875 -0.1521 -1.1769 1.0014 -0.1755 18 F :dzz 1.2731 1.8639 0.0000 -0.1691 1.5770 0.0000 19 F :fxxz -0.0203 0.0205 -0.0211 -0.0309 -0.0376 0.0197 20 F :fyyz -0.0203 0.0205 0.0211 -0.0309 -0.0376 -0.0197 21 F :fzzz -0.0148 0.0558 0.0000 -0.0052 -0.0193 -0.0000 22 F :fxxz -0.3537 1.0906 0.2750 -0.3528 -0.3383 -0.1649 23 F :fyyz -0.3537 1.0906 -0.2750 -0.3528 -0.3383 0.1649 24 F :fzzz -0.4401 0.8659 -0.0000 -0.6900 -0.5335 -0.0000 25 F :g500 0.0187 0.0040 -0.0181 -0.0335 0.0495 -0.0427 26 F :g500 0.0375 0.0080 0.0000 -0.0670 0.0991 0.0000 27 F :g500 0.0372 0.0183 -0.0127 -0.0714 0.1020 -0.0514 28 F :g500 0.0187 0.0040 0.0181 -0.0335 0.0495 0.0427 29 F :g500 0.0372 0.0183 0.0127 -0.0714 0.1020 0.0514 30 F :g500 0.0286 0.0415 0.0000 0.0110 0.0719 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490 2 F :px 0.0002 0.4479 -0.3408 -1.5193 0.0000 0.0806 1.2506 3 F :px -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470 4 F :px -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575 5 F :dxz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253 6 F :dxz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554 7 F :dxz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464 8 F :fxxx -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710 9 F :fxyy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710 10 F :fxzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748 11 F :fxxx -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546 12 F :fxyy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546 13 F :fxzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414 14 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124 15 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124 16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102 Orbital 8 9 10 11 1 F :px 0.0368 0.0000 -1.6531 4.8898 2 F :px 0.5550 0.0000 0.7771 -2.3628 3 F :px -0.7478 -0.0000 1.3298 -5.3710 4 F :px -0.0175 0.0000 0.3659 -0.9929 5 F :dxz -0.0745 0.0000 0.0775 0.0509 6 F :dxz -0.0779 -0.0000 -1.2230 -1.2747 7 F :dxz 0.5910 -0.0000 -0.1867 -0.0685 8 F :fxxx -0.0154 0.0094 -0.0713 0.0135 9 F :fxyy -0.0154 -0.0282 -0.0713 0.0135 10 F :fxzz 0.0520 -0.0000 0.1872 0.1434 11 F :fxxx 0.2796 -0.0226 -0.0965 0.5281 12 F :fxyy 0.2796 0.0678 -0.0965 0.5281 13 F :fxzz -0.4991 0.0000 -0.1272 0.5158 14 F :g500 -0.0600 -0.1305 0.2829 0.1867 15 F :g500 -0.0600 0.3914 0.2829 0.1867 16 F :g500 -0.0591 0.0000 0.0322 0.1388 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490 2 F :py 0.0002 0.4479 -0.3408 -1.5193 -0.0000 0.0806 1.2506 3 F :py -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470 4 F :py -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575 5 F :dyz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253 6 F :dyz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554 7 F :dyz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464 8 F :fxxy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710 9 F :fyyy -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710 10 F :fyzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748 11 F :fxxy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546 12 F :fyyy -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546 13 F :fyzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414 14 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124 15 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124 16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102 Orbital 8 9 10 11 1 F :py 0.0368 0.0000 -1.6531 4.8898 2 F :py 0.5550 -0.0000 0.7771 -2.3628 3 F :py -0.7478 -0.0000 1.3298 -5.3710 4 F :py -0.0175 0.0000 0.3659 -0.9929 5 F :dyz -0.0745 0.0000 0.0775 0.0509 6 F :dyz -0.0779 -0.0000 -1.2230 -1.2747 7 F :dyz 0.5910 0.0000 -0.1867 -0.0685 8 F :fxxy -0.0154 -0.0282 -0.0713 0.0135 9 F :fyyy -0.0154 0.0094 -0.0713 0.0135 10 F :fyzz 0.0520 -0.0000 0.1872 0.1434 11 F :fxxy 0.2796 0.0678 -0.0965 0.5281 12 F :fyyy 0.2796 -0.0226 -0.0965 0.5281 13 F :fyzz -0.4991 0.0000 -0.1272 0.5158 14 F :g500 -0.0600 0.3914 0.2829 0.1867 15 F :g500 -0.0600 -0.1305 0.2829 0.1867 16 F :g500 -0.0591 0.0000 0.0322 0.1388 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0116 -0.0501 0.1313 -0.0000 -0.0297 -0.1760 -0.0312 2 F :dxy 0.0496 -0.0321 0.0429 0.0000 0.0362 3.9885 0.3494 3 F :dxy 0.6054 0.3042 -0.3509 0.0000 0.0725 0.0930 -0.0093 4 F :fxyz -0.0041 -0.0423 -0.0394 0.0000 -0.2277 -0.0687 0.7919 5 F :fxyz -0.0009 0.5500 0.3297 -0.0000 0.1427 0.0028 -0.3340 6 F :g500 -0.0121 -0.0361 0.0854 -0.1994 -0.0858 -0.5036 -0.0822 7 F :g500 -0.0121 -0.0361 0.0854 0.1994 -0.0858 -0.5036 -0.0822 8 F :g500 -0.0092 -0.0254 0.1029 -0.0000 0.3584 -0.5014 0.1267 Orbital 8 1 F :dxy -3.7864 2 F :dxy 15.3404 3 F :dxy -0.4219 4 F :fxyz -0.0156 5 F :fxyz 0.0215 6 F :g500 -1.6404 7 F :g500 -1.6404 8 F :g500 -1.6291 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7086 -0.0028 -0.0139 0.1044 0.0212 0.0000 -0.0653 2 F :s 0.0075 0.6434 -0.2663 0.2828 -0.3571 0.0000 -0.1880 3 F :s 0.0004 0.0030 0.3747 -1.3830 -0.7893 -0.0000 0.2809 4 F :s -0.0020 0.0283 -3.1467 -5.0748 5.3517 0.0000 16.1263 5 F :s -0.0035 0.0929 -8.5443 20.0416 11.0004 -0.0000 -1.8387 6 F :pz -0.0130 0.2970 -0.0406 -0.2332 0.5268 0.0000 -0.8933 7 F :pz 0.0085 -0.0019 -0.3563 -0.4076 0.6201 0.0000 1.8467 8 F :pz 0.0035 -0.0612 4.4402 3.3997 -7.5040 -0.0000 -19.5665 9 F :pz 0.0033 -0.0458 3.5182 -4.3972 -3.3947 0.0000 -0.5933 10 F :dxx -0.0006 0.0025 0.0080 -0.0381 -0.0246 0.0012 0.0137 11 F :dyy -0.0006 0.0025 0.0080 -0.0381 -0.0246 -0.0012 0.0137 12 F :dzz 0.0000 -0.0008 -0.0047 -0.0435 0.0135 -0.0000 0.0516 13 F :dxx 0.0005 0.0019 0.0216 -0.0950 -0.0626 0.0387 0.0312 14 F :dyy 0.0005 0.0019 0.0216 -0.0950 -0.0626 -0.0387 0.0312 15 F :dzz -0.0019 -0.0024 -0.0037 -0.1675 0.0141 -0.0000 0.2131 16 F :dxx 0.0003 0.0080 0.2310 -1.5249 -0.5379 0.5361 1.0409 17 F :dyy 0.0003 0.0080 0.2310 -1.5249 -0.5379 -0.5361 1.0409 18 F :dzz 0.0004 -0.0029 -0.7968 -2.1763 1.4239 -0.0000 5.0138 19 F :fxxz -0.0003 0.0001 -0.0049 -0.0041 0.0089 0.0043 0.0258 20 F :fyyz -0.0003 0.0001 -0.0049 -0.0041 0.0089 -0.0043 0.0258 21 F :fzzz -0.0002 0.0007 0.0013 0.0060 -0.0025 -0.0000 -0.0102 22 F :fxxz 0.0001 0.0028 -0.2084 -0.1783 0.3562 -0.0344 0.9575 23 F :fyyz 0.0001 0.0028 -0.2084 -0.1783 0.3562 0.0344 0.9575 24 F :fzzz 0.0003 0.0040 -0.1000 -0.1137 0.1637 0.0000 0.5543 25 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 -0.0098 -0.0016 26 F :g500 -0.0002 0.0007 0.0105 -0.0279 -0.0219 -0.0000 -0.0032 27 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 -0.0041 0.0200 28 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 0.0098 -0.0016 29 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 0.0041 0.0200 30 F :g500 0.0000 0.0000 -0.0112 -0.0210 0.0186 -0.0000 0.0562 Orbital 8 9 10 11 12 1 F :s -0.2228 -0.0141 0.0000 -0.0333 -0.3829 2 F :s -1.3754 -0.0896 0.0000 -0.1978 -0.7772 3 F :s 3.3826 -0.8019 -0.0000 -0.8577 7.7655 4 F :s -3.9569 33.2821 0.0000 -12.8026 -11.4487 5 F :s -21.9931 3.1418 0.0000 5.3816 -16.4622 6 F :pz 0.1238 0.5962 0.0000 0.6190 0.0132 7 F :pz 0.0417 6.2813 0.0000 -6.0659 0.3759 8 F :pz 3.5425 -49.6862 -0.0000 30.1428 0.6434 9 F :pz 4.4978 -1.9068 -0.0000 -1.0135 2.8498 10 F :dxx 0.0833 -0.0173 -0.0690 0.0037 0.1781 11 F :dyy 0.0833 -0.0173 0.0690 0.0037 0.1781 12 F :dzz 0.0602 0.0628 -0.0000 0.0073 0.1701 13 F :dxx 0.2416 -0.0586 -0.0260 -0.0047 0.5892 14 F :dyy 0.2416 -0.0586 0.0260 -0.0047 0.5892 15 F :dzz 0.2814 0.4403 -0.0000 -0.4556 0.7854 16 F :dxx 2.6417 1.3599 0.4667 -1.9232 2.9672 17 F :dyy 2.6417 1.3599 -0.4667 -1.9232 2.9672 18 F :dzz 1.1169 8.8645 0.0000 -4.5928 2.2097 19 F :fxxz 0.0000 0.0844 0.0202 -0.0863 0.0004 20 F :fyyz 0.0000 0.0844 -0.0202 -0.0863 0.0004 21 F :fzzz -0.0091 -0.0219 0.0000 0.0090 -0.0162 22 F :fxxz -0.0865 2.8949 -0.2879 -2.0655 0.1739 23 F :fyyz -0.0865 2.8949 0.2879 -2.0655 0.1739 24 F :fzzz 0.0191 2.0435 0.0000 -2.4026 0.0982 25 F :g500 0.0354 -0.0188 -0.0454 -0.0052 0.0731 26 F :g500 0.0709 -0.0376 -0.0000 -0.0103 0.1462 27 F :g500 0.0515 0.0106 -0.0233 0.0060 0.1242 28 F :g500 0.0354 -0.0188 0.0454 -0.0052 0.0731 29 F :g500 0.0515 0.0106 0.0233 0.0060 0.1242 30 F :g500 0.0159 0.1105 -0.0000 -0.0195 0.0673 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863 2 F :px 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891 3 F :px 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693 4 F :px 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810 5 F :dxz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231 6 F :dxz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602 7 F :dxz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366 8 F :fxxx 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600 9 F :fxyy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600 10 F :fxzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699 11 F :fxxx 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646 12 F :fxyy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646 13 F :fxzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410 14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082 15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082 16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832 Orbital 8 9 10 11 1 F :px -0.0803 2.3985 -0.0000 4.1413 2 F :px -0.3281 -0.6697 -0.0000 -1.6388 3 F :px -1.8834 -1.5533 -0.0000 -6.6415 4 F :px -0.5082 -0.0357 -0.0000 -0.8956 5 F :dxz 0.3447 -0.1714 0.0000 -0.0762 6 F :dxz -0.1042 -0.1928 -0.0000 1.6840 7 F :dxz 2.2348 -1.4787 0.0000 0.8770 8 F :fxxx -0.0161 0.0488 0.0107 -0.0268 9 F :fxyy -0.0161 0.0488 -0.0322 -0.0268 10 F :fxzz 0.0125 0.0225 0.0000 0.1606 11 F :fxxx 0.0125 0.2423 0.0312 0.6366 12 F :fxyy 0.0125 0.2423 -0.0935 0.6366 13 F :fxzz -1.4206 1.2006 -0.0000 0.1888 14 F :g500 0.1970 0.0861 -0.1692 -0.2546 15 F :g500 0.1970 0.0861 0.5075 -0.2546 16 F :g500 0.2565 -0.4077 0.0000 -0.0532 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863 2 F :py 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891 3 F :py 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693 4 F :py 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810 5 F :dyz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231 6 F :dyz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602 7 F :dyz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366 8 F :fxxy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600 9 F :fyyy 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600 10 F :fyzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699 11 F :fxxy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646 12 F :fyyy 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646 13 F :fyzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410 14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082 15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082 16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832 Orbital 8 9 10 11 1 F :py -0.0803 2.3985 -0.0000 4.1413 2 F :py -0.3281 -0.6697 -0.0000 -1.6388 3 F :py -1.8834 -1.5533 0.0000 -6.6415 4 F :py -0.5082 -0.0357 -0.0000 -0.8956 5 F :dyz 0.3447 -0.1714 0.0000 -0.0762 6 F :dyz -0.1042 -0.1928 -0.0000 1.6840 7 F :dyz 2.2348 -1.4787 0.0000 0.8770 8 F :fxxy -0.0161 0.0488 -0.0322 -0.0268 9 F :fyyy -0.0161 0.0488 0.0107 -0.0268 10 F :fyzz 0.0125 0.0225 0.0000 0.1606 11 F :fxxy 0.0125 0.2423 -0.0935 0.6366 12 F :fyyy 0.0125 0.2423 0.0312 0.6366 13 F :fyzz -1.4206 1.2006 -0.0000 0.1888 14 F :g500 0.1970 0.0861 0.5075 -0.2546 15 F :g500 0.1970 0.0861 -0.1692 -0.2546 16 F :g500 0.2565 -0.4077 0.0000 -0.0532 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0024 0.1381 -0.1028 -0.0000 -0.0983 0.2065 -0.1608 2 F :dxy 0.0778 0.0513 0.0783 0.0000 2.9316 -2.5210 1.8866 3 F :dxy 1.0723 -0.9334 -0.4404 0.0000 0.4267 0.3510 -0.0924 4 F :fxyz 0.0086 -0.0405 -0.0754 -0.0000 0.1471 0.6146 0.5795 5 F :fxyz -0.0691 0.5759 1.2532 0.0000 -0.6012 -0.9237 0.3000 6 F :g500 -0.0197 0.0908 -0.0611 -0.2092 -0.4178 0.2839 -0.1843 7 F :g500 -0.0197 0.0908 -0.0611 0.2092 -0.4178 0.2839 -0.1843 8 F :g500 -0.0083 0.0466 -0.0868 -0.0000 0.0733 0.6870 -0.7955 Orbital 8 1 F :dxy -3.7958 2 F :dxy 15.3280 3 F :dxy -0.4914 4 F :fxyz 0.0235 5 F :fxyz -0.0327 6 F :g500 -1.6280 7 F :g500 -1.6280 8 F :g500 -1.6366 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare092.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3794 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3754 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -198.5326267039724542 Iter. 1: Coupled cluster CC2 energy : -198.5325946239952088 Iter. 2: Coupled cluster CC2 energy : -198.5345003355925826 Iter. 3: Coupled cluster CC2 energy : -198.5346986253357784 Iter. 4: Coupled cluster CC2 energy : -198.5346454304458916 Iter. 5: Coupled cluster CC2 energy : -198.5346432750621091 Iter. 6: Coupled cluster CC2 energy : -198.5346443705824981 Iter. 7: Coupled cluster CC2 energy : -198.5346444026023107 Iter. 8: Coupled cluster CC2 energy : -198.5346443766909204 Iter. 9: Coupled cluster CC2 energy : -198.5346443764708511 CC2 energy converged to within 0.10D-07 is -198.534644376471 Final 2-norm of the CC vector function: 1.77252585D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.0059834266 Total MP2 energy: -198.5326267040 Total CC2 energy: -198.5346443765 +--------------------------------------------+ ! 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.113 Start vector guessed from diagonal ... selected element no.128 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 0.7374040241 20.0657842188 2 0.8094017054 22.0249407869 3 1.0722156138 29.1764710232 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.797240352333063 @@ 1 2 -197.725242671031651 @@ 1 3 -197.462428762664189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3741 % Double Excitation Contribution : 2.6259 % ||T1||/||T2|| : 6.0895 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 | | -0.695455 | | 7 7 | 1 1 | 128 | | 0.695455 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051077 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4831 % Double Excitation Contribution : 3.5169 % ||T1||/||T2|| : 5.2378 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 | | 0.683607 | | 7 7 | 1 1 | 128 | | 0.683607 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.053779 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089041 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4869 % Double Excitation Contribution : 3.5131 % ||T1||/||T2|| : 5.2407 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 | | 0.956171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043993 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059062 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 -------------------------- 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.113 Start vector guessed from diagonal ... selected element no.128 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 0.7018378724 19.0979799991 2 0.7226732902 19.6649405568 3 1.0135268753 27.5794692108 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.832806504067833 @@ 1 2 -197.811971086311360 @@ 1 3 -197.521117501174473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1332 % Double Excitation Contribution (+/-): 0.4123 % / 0.4544 % ||T1||/||T2|| : 10.6945 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 | | 0.692568 | | 7 7 | 1 1 | 128 | | 0.692568 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.2911 % / 0.6946 % ||T1||/||T2|| : 10.0225 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 | | 0.699405 | | 7 7 | 1 1 | 128 | | -0.699405 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8730 % Double Excitation Contribution (+/-): 0.3854 % / 0.7416 % ||T1||/||T2|| : 9.3664 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 | | 0.957088 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028366 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021232 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4693360011 12.7712822483 2 1.0024714441 27.2786356261 3 1.0975895890 29.8669320102 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.065308375413309 @@ 2 2 -197.532172932328649 @@ 2 3 -197.437054787506554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3209 % Double Excitation Contribution : 3.6791 % ||T1||/||T2|| : 5.1167 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 | | 0.976928 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.039799 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.070403 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.041580 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041944 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.083190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1704 % Double Excitation Contribution : 2.8296 % ||T1||/||T2|| : 5.8601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.887979 | | 5 6 | 3 1 | 83 | | -0.384281 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.062588 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.047548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4035 % Double Excitation Contribution : 3.5965 % ||T1||/||T2|| : 5.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.959956 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.059438 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.055721 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.055820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037929 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4551726929 12.3858790282 2 0.9630985950 26.2072459014 3 1.0815704045 29.4310278270 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.079471683578987 @@ 2 2 -197.571545781440960 @@ 2 3 -197.453073971969502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7527 % Double Excitation Contribution (+/-): 0.4048 % / 0.8425 % ||T1||/||T2|| : 8.8978 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 | | 0.985001 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030883 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.034888 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1911 % Double Excitation Contribution (+/-): 0.2535 % / 0.5553 % ||T1||/||T2|| : 11.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.827125 | | 5 6 | 3 1 | 83 | | -0.485633 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.020976 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.020438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.3771 % / 0.7874 % ||T1||/||T2|| : 9.2127 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 | | 0.335662 | | 2 1 | 1 2 | 16 | | 0.850472 | | 5 6 | 3 1 | 83 | | 0.347287 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.025606 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.024252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021582 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4693360011 12.7712822483 2 1.0024714441 27.2786356261 3 1.0975895890 29.8669320102 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.065308375413281 @@ 3 2 -197.532172932328621 @@ 3 3 -197.437054787506497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3209 % Double Excitation Contribution : 3.6791 % ||T1||/||T2|| : 5.1167 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 | | 0.976928 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.041580 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041944 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.070403 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.039799 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.083190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1704 % Double Excitation Contribution : 2.8296 % ||T1||/||T2|| : 5.8601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.887979 | | 5 7 | 3 1 | 91 | | -0.384281 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.062588 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.047548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4035 % Double Excitation Contribution : 3.5965 % ||T1||/||T2|| : 5.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.959956 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.055721 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.059438 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.055820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037929 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4551726929 12.3858790282 2 0.9630985950 26.2072459014 3 1.0815704045 29.4310278270 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.079471683578959 @@ 3 2 -197.571545781440960 @@ 3 3 -197.453073971969417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7527 % Double Excitation Contribution (+/-): 0.4048 % / 0.8425 % ||T1||/||T2|| : 8.8978 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 | | 0.985001 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.034888 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037626 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1911 % Double Excitation Contribution (+/-): 0.2535 % / 0.5553 % ||T1||/||T2|| : 11.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.827125 | | 5 7 | 3 1 | 91 | | -0.485633 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.020976 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.020438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.3771 % / 0.7874 % ||T1||/||T2|| : 9.2127 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 | | 0.335662 | | 3 1 | 1 2 | 16 | | 0.850472 | | 5 7 | 3 1 | 91 | | 0.347287 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.024252 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.025606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021582 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7366902038 20.0463601788 2 0.7374037750 20.0657774387 3 1.1858244596 32.2679249766 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.797954172688350 @@ 4 2 -197.797240601496043 @@ 4 3 -197.348819916837982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9950 % Double Excitation Contribution : 3.0050 % ||T1||/||T2|| : 5.6814 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 | | 0.693649 | | 7 6 | 1 1 | 55 | | -0.693632 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.046433 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.046433 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.046434 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.046433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7781 % Double Excitation Contribution : 3.2219 % ||T1||/||T2|| : 5.4806 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 | | 0.693325 | | 7 6 | 1 1 | 55 | | 0.693322 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052903 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048936 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052903 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.048936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9428 % Double Excitation Contribution : 5.0572 % ||T1||/||T2|| : 4.3329 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 | | 0.686809 | | 3 2 | 1 1 | 17 | | 0.686728 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.049220 | | 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | -0.045232 | | 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | -0.045239 | | 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.049228 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.046196 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.046197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044977 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7226739287 19.6649579314 2 0.7369997338 20.0547829181 3 1.1781338168 32.0586519392 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.811970447807255 @@ 4 2 -197.797644642706246 @@ 4 3 -197.356510559689355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.2911 % / 0.6946 % ||T1||/||T2|| : 10.0226 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 | | 0.699402 | | 7 6 | 1 1 | 55 | | 0.699408 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021937 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019946 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021936 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9255 % Double Excitation Contribution (+/-): 0.3036 % / 0.7709 % ||T1||/||T2|| : 9.5951 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 | | 0.700596 | | 7 6 | 1 1 | 55 | | -0.700596 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025465 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021452 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025465 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3253 % Double Excitation Contribution (+/-): 0.4916 % / 1.1830 % ||T1||/||T2|| : 7.6625 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 | | 0.697151 | | 3 2 | 1 1 | 17 | | 0.697054 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | 0.006003 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.009841 | | 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | -0.013078 | | 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | 0.010689 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006329 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.009843 | | 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | -0.006004 | | 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | -0.013080 | | 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | 0.010691 | | 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005538 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.007095 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009601 | | 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | 0.007180 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013086 | | 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007745 | | 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013690 | | 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007400 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.008684 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.011972 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.006489 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.006977 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006574 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.007357 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.008827 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.024968 | | 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.010436 | | 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005538 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.007096 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009603 | | 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | 0.007182 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.020503 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.022946 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009598 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.009333 | | 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013687 | | 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007398 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.008685 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.011974 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.006491 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.006978 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006576 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.007359 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.020507 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.022948 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009600 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.009335 | | 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013084 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008801 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007744 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.008828 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.024970 | | 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.010438 | | 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008803 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.012017 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.012022 | | 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005883 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.009323 | | 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | -0.011870 | | 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | 0.011427 | | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.019099 | | 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | -0.012938 | | 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011932 | | 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.006286 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014808 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | 0.010492 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | -0.011298 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008956 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.010180 | | 6 1 3 5 | 12 8 1 1 | 43 94 | (-) 46695 | -0.005251 | | 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.015156 | | 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006818 | | 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.012135 | | 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005500 | | 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | 0.010638 | | 2 1 7 5 | 14 6 1 1 | 83 92 | (-) 46567 | -0.005429 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.011322 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.014177 | | 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.012137 | | 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005501 | | 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | -0.012940 | | 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011934 | | 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.006287 | | 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.015158 | | 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006820 | | 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008957 | | 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | 0.010640 | | 6 2 3 6 | 13 5 1 1 | 44 118 | (-) 48712 | -0.005431 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.011323 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.014179 | | 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005885 | | 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | -0.010495 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.009325 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014802 | | 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | -0.011873 | | 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | 0.011429 | | 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | -0.011301 | | 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.010182 | | 2 2 7 6 | 4 6 1 1 | 73 119 | (-) 48825 | -0.005252 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.019098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.005176 ******************************************************************************* -------------------------- 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 0.5237306399 14.2514356657 2 0.5456549361 14.8480261132 3 1.0258472945 27.9147248706 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.010913736540402 @@ 5 2 -197.988989440337775 @@ 5 3 -197.508797082000228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8784 % Double Excitation Contribution : 3.1216 % ||T1||/||T2|| : 5.5709 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 | | 0.694340 | | 3 7 | 1 1 | 129 | | -0.694340 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039415 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043108 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.052939 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.043108 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.039415 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5618 % Double Excitation Contribution : 3.4382 % ||T1||/||T2|| : 5.2996 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 | | 0.693428 | | 3 7 | 1 1 | 129 | | 0.693428 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042830 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043823 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053829 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043823 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042830 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.053829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0197 % Double Excitation Contribution : 3.9803 % ||T1||/||T2|| : 4.9116 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 | | 0.965185 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.041294 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.067838 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.067838 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039902 ******************************************************************************* -------------------------- 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 0.4957186589 13.4891908874 2 0.5143536546 13.9962749152 3 1.0049130256 27.3450744362 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.038925717570805 @@ 5 2 -198.020290721869657 @@ 5 3 -197.529731350908207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0404 % Double Excitation Contribution (+/-): 0.3380 % / 0.6216 % ||T1||/||T2|| : 10.1591 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 | | 0.698347 | | 3 7 | 1 1 | 129 | | 0.698347 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022555 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9561 % Double Excitation Contribution (+/-): 0.3228 % / 0.7211 % ||T1||/||T2|| : 9.7363 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 | | -0.700934 | | 3 7 | 1 1 | 129 | | 0.700934 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021100 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023068 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021100 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6752 % Double Excitation Contribution (+/-): 0.4750 % / 0.8498 % ||T1||/||T2|| : 8.6304 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 | | 0.963329 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.028770 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.033095 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.028770 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023020 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4681873086 12.7400247377 2 0.6242287709 16.9861289210 3 1.1344460214 30.8698465529 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.066457067829617 @@ 6 2 -197.910415605530005 @@ 6 3 -197.400198355104692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8784 % Double Excitation Contribution : 3.1216 % ||T1||/||T2|| : 5.5709 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 | | 0.965490 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.067544 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055369 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037458 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.037962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5537 % Double Excitation Contribution : 3.4463 % ||T1||/||T2|| : 5.2931 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 | | 0.962964 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.074442 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.063336 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038181 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.039277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3306 % Double Excitation Contribution : 5.6694 % ||T1||/||T2|| : 4.0790 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 | | 0.958249 | +-----------------------------------------------------------------------------+ | 3 1 7 2 | 14 16 1 1 | 142 46 | 6577 | -0.047879 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063525 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.050527 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.081896 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.072490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194248 Printed all double excitations greater than 0.047621 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4534837196 12.3399197265 2 0.6214570570 16.9107067480 3 1.1270720130 30.6691895772 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.081160656889665 @@ 6 2 -197.913187319471547 @@ 6 3 -197.407572363502481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9752 % Double Excitation Contribution (+/-): 0.3272 % / 0.6976 % ||T1||/||T2|| : 9.8276 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 | | 0.978720 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.030286 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.023838 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.027718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.3706 % / 0.8052 % ||T1||/||T2|| : 9.1677 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 | | 0.978274 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.035281 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028617 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.032006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9698 % Double Excitation Contribution (+/-): 0.6465 % / 1.3837 % ||T1||/||T2|| : 6.9466 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 | | 0.974856 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.030900 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.040898 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (+) 20976 | -0.032638 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.036443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028497 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4681873086 12.7400247377 2 0.6242287709 16.9861289210 3 1.1344460214 30.8698465529 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.066457067829589 @@ 7 2 -197.910415605529977 @@ 7 3 -197.400198355104692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8784 % Double Excitation Contribution : 3.1216 % ||T1||/||T2|| : 5.5709 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 | | 0.965490 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037458 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.067544 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.037962 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5537 % Double Excitation Contribution : 3.4463 % ||T1||/||T2|| : 5.2931 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 | | 0.962964 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.063336 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.074442 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038181 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.039277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3306 % Double Excitation Contribution : 5.6694 % ||T1||/||T2|| : 4.0790 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 | | 0.958249 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 21 2 1 | 31 59 | 8325 | -0.047879 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.050527 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063525 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.072490 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.081896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194248 Printed all double excitations greater than 0.047621 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4534837196 12.3399197265 2 0.6214570570 16.9107067480 3 1.1270720130 30.6691895772 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.081160656889637 @@ 7 2 -197.913187319471490 @@ 7 3 -197.407572363502481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9752 % Double Excitation Contribution (+/-): 0.3272 % / 0.6976 % ||T1||/||T2|| : 9.8276 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 | | 0.978720 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.023838 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.030286 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.027718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.3706 % / 0.8052 % ||T1||/||T2|| : 9.1677 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 | | 0.978274 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028617 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.032006 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.035281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9698 % Double Excitation Contribution (+/-): 0.6465 % / 1.3837 % ||T1||/||T2|| : 6.9466 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 | | 0.974856 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.030900 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (+) 31841 | -0.032638 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.036443 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.040898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028497 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237302827 14.2514259447 2 0.5279889404 14.3673099171 3 1.4006035716 38.1123619130 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.010914093779860 @@ 8 2 -198.006655436024005 @@ 8 3 -197.134040804857733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8784 % Double Excitation Contribution : 3.1216 % ||T1||/||T2|| : 5.5709 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 | | 0.694350 | | 3 6 | 1 1 | 55 | | 0.694330 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048076 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.044282 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.048077 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution : 3.0404 % ||T1||/||T2|| : 5.6472 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 | | -0.694511 | | 3 6 | 1 1 | 55 | | 0.694542 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048064 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.042485 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.048061 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8625 % Double Excitation Contribution : 5.1375 % ||T1||/||T2|| : 4.2970 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 | | -0.686490 | | 7 2 | 1 1 | 17 | | -0.686559 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | 0.053814 | | 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | 0.049649 | | 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | 0.049645 | | 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | 0.053810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045332 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5143531836 13.9962620990 2 0.5292764981 14.4023461433 3 1.3930759434 37.9075247289 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.020291192853449 @@ 8 2 -198.005367878365263 @@ 8 3 -197.141568433093482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9561 % Double Excitation Contribution (+/-): 0.3228 % / 0.7211 % ||T1||/||T2|| : 9.7363 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 | | 0.700934 | | 3 6 | 1 1 | 55 | | 0.700934 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023040 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.021129 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023040 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8927 % Double Excitation Contribution (+/-): 0.3412 % / 0.7661 % ||T1||/||T2|| : 9.4504 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 | | -0.701459 | | 3 6 | 1 1 | 55 | | 0.701459 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023401 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.022371 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023401 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2964 % Double Excitation Contribution (+/-): 0.4925 % / 1.2111 % ||T1||/||T2|| : 7.5960 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 | | -0.697820 | | 7 2 | 1 1 | 17 | | -0.697820 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.010587 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.010587 | | 1 4 5 1 | 19 3 1 1 | 105 3 | (-) 391 | -0.005389 | | 2 4 6 1 | 7 3 1 1 | 120 3 | (-) 406 | -0.005389 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.012993 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.011729 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.012993 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.011729 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.010688 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.011401 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.010688 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.011401 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.009785 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.009341 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.009785 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.009341 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | -0.009288 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | 0.013419 | | 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | 0.010354 | | 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | 0.010354 | | 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | 0.013419 | | 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | -0.005582 | | 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | -0.006913 | | 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | -0.006913 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.014408 | | 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | -0.007769 | | 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | -0.005582 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | 0.011338 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | 0.014258 | | 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | 0.005915 | | 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | 0.005915 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | 0.011338 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | 0.014258 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005243 | | 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.012861 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | 0.008911 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | 0.010163 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.010763 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011156 | | 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | 0.021924 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017505 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | 0.017561 | | 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | 0.011945 | | 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | -0.006247 | | 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011156 | | 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.012861 | | 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | -0.006247 | | 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | 0.017561 | | 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | 0.021924 | | 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | 0.010163 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005243 | | 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | 0.011945 | | 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.006088 | | 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | -0.007714 | | 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.006088 | | 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | -0.007714 | | 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | -0.010304 | | 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008244 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.014408 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | -0.013758 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | 0.007769 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | -0.006722 | | 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | -0.014979 | | 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | -0.005403 | | 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | -0.006895 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | 0.009965 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | -0.011426 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | 0.006616 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | -0.008616 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | 0.007029 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | -0.007568 | | 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | -0.024128 | | 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | 0.010729 | | 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | -0.010304 | | 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008244 | | 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | -0.022015 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | -0.011606 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | 0.009548 | | 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | -0.014979 | | 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | -0.005403 | | 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | -0.006895 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | 0.009965 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | -0.011426 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | 0.006616 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | -0.008616 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | 0.007029 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | -0.007568 | | 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | -0.022015 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | -0.011606 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | 0.009548 | | 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | -0.013758 | | 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | -0.006722 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | 0.009288 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | -0.024128 | | 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | 0.010729 | | 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | -0.008911 | | 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.010763 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.005221 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -198.5346443764708511 Iter. 1: Coupled cluster CCSD energy : -198.5313219029117988 Iter. 2: Coupled cluster CCSD energy : -198.5355659216690469 Iter. 3: Coupled cluster CCSD energy : -198.5360555744480848 Iter. 4: Coupled cluster CCSD energy : -198.5360232360463897 Iter. 5: Coupled cluster CCSD energy : -198.5360371941178528 Iter. 6: Coupled cluster CCSD energy : -198.5360366644846408 Iter. 7: Coupled cluster CCSD energy : -198.5360363618192423 Iter. 8: Coupled cluster CCSD energy : -198.5360363305540261 Iter. 9: Coupled cluster CCSD energy : -198.5360363134910244 Iter. 10: Coupled cluster CCSD energy : -198.5360363109750210 CCSD energy converged to within 0.10D-07 is -198.536036310975 Final 2-norm of the CC vector function: 1.60667551D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.0059834266 Total RSTAR energy: -198.5346443765 Total CCSD energy: -198.5360363110 +--------------------------------------------+ ! 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 0.7417327584 20.1835750704 2 0.8234324443 22.4067366123 3 1.0797284326 29.3809052210 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.794303552556812 @@ 1 2 -197.712603866691552 @@ 1 3 -197.456307878407415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3605 % Double Excitation Contribution : 2.6395 % ||T1||/||T2|| : 6.0734 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 | | -0.694909 | | 7 7 | 1 1 | 128 | | 0.694909 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.050937 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.050937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9149 % Double Excitation Contribution : 3.0851 % ||T1||/||T2|| : 5.6048 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 | | 0.682538 | | 7 7 | 1 1 | 128 | | 0.682538 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.049710 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.074620 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.049710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3406 % Double Excitation Contribution : 3.6594 % ||T1||/||T2|| : 5.1310 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 | | 0.947887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043595 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.051108 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.051108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038259 -------------------------- 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 0.7050150683 19.1844358979 2 0.7268664711 19.7790428154 3 1.0174636155 27.6865933598 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.831021242653435 @@ 1 2 -197.809169839838660 @@ 1 3 -197.518572695521271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2223 % Double Excitation Contribution (+/-): 0.3615 % / 0.4161 % ||T1||/||T2|| : 11.2956 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 | | 0.691747 | | 7 7 | 1 1 | 128 | | 0.691747 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2238 % / 0.6733 % ||T1||/||T2|| : 10.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699079 | | 7 7 | 1 1 | 128 | | -0.699079 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9491 % Double Excitation Contribution (+/-): 0.3033 % / 0.7476 % ||T1||/||T2|| : 9.7035 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 | | 0.953083 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025912 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020503 ******************************************************************************* -------------------------- 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 0.4798410150 13.0571382195 2 1.0055037608 27.3611491586 3 1.1025141029 30.0009348520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.056195295952165 @@ 2 2 -197.530532550216378 @@ 2 3 -197.433522208035896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6812 % Double Excitation Contribution : 3.3188 % ||T1||/||T2|| : 5.3974 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 | | 0.977996 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037310 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.060362 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.038057 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.043565 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0172 % Double Excitation Contribution : 2.9828 % ||T1||/||T2|| : 5.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.875449 | | 5 6 | 3 1 | 83 | | -0.402082 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.059943 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.040659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1791 % Double Excitation Contribution : 3.8209 % ||T1||/||T2|| : 5.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.951816 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.053131 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.048501 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.056210 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 ******************************************************************************* -------------------------- 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 0.4647222158 12.6457347640 2 0.9638623746 26.2280294011 3 1.0849469168 29.5229074003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.071314095212699 @@ 2 2 -197.572173936361054 @@ 2 3 -197.451089394182674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9558 % Double Excitation Contribution (+/-): 0.2925 % / 0.7517 % ||T1||/||T2|| : 9.7348 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 | | 0.984838 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.024943 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030607 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.034850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1901 % Double Excitation Contribution (+/-): 0.2067 % / 0.6032 % ||T1||/||T2|| : 11.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.812621 | | 5 6 | 3 1 | 83 | | -0.503911 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.020651 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.018090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.017999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8660 % Double Excitation Contribution (+/-): 0.2961 % / 0.8379 % ||T1||/||T2|| : 9.3372 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 | | 0.354773 | | 2 1 | 1 2 | 16 | | 0.833002 | | 5 6 | 3 1 | 83 | | 0.361094 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.022559 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021298 ******************************************************************************* -------------------------- 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 0.4798410150 13.0571382195 2 1.0055037608 27.3611491586 3 1.1025141029 30.0009348520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.056195295952193 @@ 3 2 -197.530532550216407 @@ 3 3 -197.433522208035811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6812 % Double Excitation Contribution : 3.3188 % ||T1||/||T2|| : 5.3974 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 | | 0.977996 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.038057 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.043565 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.060362 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037310 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0172 % Double Excitation Contribution : 2.9828 % ||T1||/||T2|| : 5.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.875449 | | 5 7 | 3 1 | 91 | | -0.402082 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.059943 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.040659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1791 % Double Excitation Contribution : 3.8209 % ||T1||/||T2|| : 5.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.951816 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.048501 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.053131 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.056210 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.044917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 ******************************************************************************* -------------------------- 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 0.4647222158 12.6457347640 2 0.9638623746 26.2280294011 3 1.0849469168 29.5229074003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.071314095212728 @@ 3 2 -197.572173936361082 @@ 3 3 -197.451089394182617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9558 % Double Excitation Contribution (+/-): 0.2925 % / 0.7517 % ||T1||/||T2|| : 9.7348 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 | | 0.984838 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030607 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.034850 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.024943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1901 % Double Excitation Contribution (+/-): 0.2067 % / 0.6032 % ||T1||/||T2|| : 11.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.812621 | | 5 7 | 3 1 | 91 | | -0.503911 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.020651 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.018090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.017999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8660 % Double Excitation Contribution (+/-): 0.2961 % / 0.8379 % ||T1||/||T2|| : 9.3372 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 | | 0.354773 | | 3 1 | 1 2 | 16 | | 0.833002 | | 5 7 | 3 1 | 91 | | 0.361094 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.021526 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021298 ******************************************************************************* -------------------------- 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 0.7413717492 20.1737515088 2 0.7417323337 20.1835635138 3 1.1908579113 32.4048921651 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.794664561815921 @@ 4 2 -197.794303977256391 @@ 4 3 -197.345178399630583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0499 % Double Excitation Contribution : 2.9501 % ||T1||/||T2|| : 5.7356 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 | | 0.693312 | | 7 6 | 1 1 | 55 | | -0.693314 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.045735 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.045735 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.045735 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.045735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7755 % Double Excitation Contribution : 3.2245 % ||T1||/||T2|| : 5.4784 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 | | 0.692819 | | 7 6 | 1 1 | 55 | | 0.692817 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053699 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.047872 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053699 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.047872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9699 % Double Excitation Contribution : 7.0301 % ||T1||/||T2|| : 3.6366 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 | | 0.678978 | | 3 2 | 1 1 | 17 | | 0.678977 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.081920 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.073180 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.073180 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.081920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053029 ******************************************************************************* -------------------------- 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 0.7268688278 19.7791069443 2 0.7413254479 20.1724915877 3 1.1848388387 32.2411048676 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.809167483146609 @@ 4 2 -197.794710863064097 @@ 4 3 -197.351197472242831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2237 % / 0.6733 % ||T1||/||T2|| : 10.5110 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 | | 0.699078 | | 7 6 | 1 1 | 55 | | 0.699079 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021725 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0128 % Double Excitation Contribution (+/-): 0.2307 % / 0.7565 % ||T1||/||T2|| : 10.0149 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 | | 0.700354 | | 7 6 | 1 1 | 55 | | -0.700354 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025733 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2907 % Double Excitation Contribution (+/-): 0.3575 % / 1.3518 % ||T1||/||T2|| : 7.5831 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 | | 0.696131 | | 3 2 | 1 1 | 17 | | 0.696114 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.035670 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.035671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026148 ******************************************************************************* -------------------------- 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 0.5290547795 14.3963128744 2 0.5535765243 15.0635834919 3 1.0370552236 28.2197081369 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.006981531427954 @@ 5 2 -197.982459786691663 @@ 5 3 -197.498981087354679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9401 % Double Excitation Contribution : 3.0599 % ||T1||/||T2|| : 5.6285 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 | | 0.694337 | | 3 7 | 1 1 | 129 | | -0.694337 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.042250 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054671 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.042250 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7436 % Double Excitation Contribution : 3.2564 % ||T1||/||T2|| : 5.4506 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 | | 0.693963 | | 3 7 | 1 1 | 129 | | 0.693963 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039134 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.041867 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053731 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.041867 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.039134 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.053731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2145 % Double Excitation Contribution : 3.7855 % ||T1||/||T2|| : 5.0415 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 | | 0.962934 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.056917 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.056917 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038913 ******************************************************************************* -------------------------- 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 0.4997026054 13.5975995853 2 0.5194543777 14.1350726519 3 1.0134239660 27.5766689063 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.036333705608826 @@ 5 2 -198.016581933247437 @@ 5 3 -197.522612344979905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1354 % Double Excitation Contribution (+/-): 0.2725 % / 0.5921 % ||T1||/||T2|| : 10.7080 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 | | 0.698217 | | 3 7 | 1 1 | 129 | | 0.698217 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022093 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0605 % Double Excitation Contribution (+/-): 0.2430 % / 0.6966 % ||T1||/||T2|| : 10.2681 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 | | -0.701028 | | 3 7 | 1 1 | 129 | | 0.701028 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.020650 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.022296 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.020650 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8560 % Double Excitation Contribution (+/-): 0.3438 % / 0.8002 % ||T1||/||T2|| : 9.2957 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 | | 0.958869 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.023511 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.028544 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.023511 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.028544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021392 ******************************************************************************* -------------------------- 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 0.4731245005 12.8743725631 2 0.6312712342 17.1777640946 3 1.1473101306 31.2198967722 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.062911810445286 @@ 6 2 -197.904765076771668 @@ 6 3 -197.388726180358418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8843 % Double Excitation Contribution : 3.1157 % ||T1||/||T2|| : 5.5763 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 | | 0.963941 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.068363 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050940 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039408 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.036577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7309 % Double Excitation Contribution : 3.2691 % ||T1||/||T2|| : 5.4396 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 | | 0.961839 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.072243 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056484 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036419 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7664 % Double Excitation Contribution : 6.2336 % ||T1||/||T2|| : 3.8784 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 | | 0.949754 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.107842 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.066359 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.072463 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.049934 ******************************************************************************* -------------------------- 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 0.4579845014 12.4623922306 2 0.6278776926 17.0854211300 3 1.1390903284 30.9962245769 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.078051809544547 @@ 6 2 -197.908158618383027 @@ 6 3 -197.396945982538114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0577 % Double Excitation Contribution (+/-): 0.2574 % / 0.6849 % ||T1||/||T2|| : 10.2527 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 | | 0.977846 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.030613 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.020374 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2772 % / 0.7604 % ||T1||/||T2|| : 9.7663 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 | | 0.977307 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.033807 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.023538 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.028958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9721 % Double Excitation Contribution (+/-): 0.4777 % / 1.5502 % ||T1||/||T2|| : 6.9507 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 | | 0.971424 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.052978 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.035377 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.037549 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.030740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028481 ******************************************************************************* -------------------------- 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 0.4731245005 12.8743725631 2 0.6312712342 17.1777640946 3 1.1473101306 31.2198967722 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.062911810445286 @@ 7 2 -197.904765076771668 @@ 7 3 -197.388726180358447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8843 % Double Excitation Contribution : 3.1157 % ||T1||/||T2|| : 5.5763 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 | | 0.963941 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039408 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.068363 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.036577 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7309 % Double Excitation Contribution : 3.2691 % ||T1||/||T2|| : 5.4396 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 | | 0.961839 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056484 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.072243 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036419 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7664 % Double Excitation Contribution : 6.2336 % ||T1||/||T2|| : 3.8784 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 | | 0.949754 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.066359 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.107842 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.059878 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.072463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.049934 ******************************************************************************* -------------------------- 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 0.4579845014 12.4623922306 2 0.6278776926 17.0854211300 3 1.1390903284 30.9962245769 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.078051809544547 @@ 7 2 -197.908158618383055 @@ 7 3 -197.396945982538114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0577 % Double Excitation Contribution (+/-): 0.2574 % / 0.6849 % ||T1||/||T2|| : 10.2527 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 | | 0.977846 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.020374 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.030613 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2772 % / 0.7604 % ||T1||/||T2|| : 9.7663 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 | | 0.977307 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.023538 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.028958 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.033807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9721 % Double Excitation Contribution (+/-): 0.4777 % / 1.5502 % ||T1||/||T2|| : 6.9507 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 | | 0.971424 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.035377 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.052978 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.030740 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028481 ******************************************************************************* -------------------------- 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 0.5290548535 14.3963148856 2 0.5335946480 14.5198489795 3 1.3656581734 37.1614492564 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.006981457516588 @@ 8 2 -198.002441662959967 @@ 8 3 -197.170378137553541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9401 % Double Excitation Contribution : 3.0599 % ||T1||/||T2|| : 5.6286 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 | | 0.694337 | | 3 6 | 1 1 | 55 | | 0.694337 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047988 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041111 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047988 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.041111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0634 % Double Excitation Contribution : 2.9366 % ||T1||/||T2|| : 5.7492 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 | | -0.694666 | | 3 6 | 1 1 | 55 | | 0.694666 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047751 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.039312 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.047751 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.039312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3341 % Double Excitation Contribution : 99.6659 % ||T1||/||T2|| : 0.0579 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 | | 0.038055 | | 7 2 | 1 1 | 17 | | 0.038109 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.607489 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | -0.258125 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.608247 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | -0.258246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.011561 Printed all double excitations greater than 0.199666 ******************************************************************************* -------------------------- 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 0.5194531636 14.1350396138 2 0.5348281650 14.5534146845 3 1.3444949765 36.5855693726 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.016583147375172 @@ 8 2 -198.001208145959396 @@ 8 3 -197.191541334523123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0604 % Double Excitation Contribution (+/-): 0.2430 % / 0.6966 % ||T1||/||T2|| : 10.2680 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 | | 0.701028 | | 3 6 | 1 1 | 55 | | 0.701028 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022964 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019981 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022964 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0050 % Double Excitation Contribution (+/-): 0.2584 % / 0.7366 % ||T1||/||T2|| : 9.9753 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 | | -0.701617 | | 3 6 | 1 1 | 55 | | 0.701617 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023027 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020732 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023027 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.020732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2985 % Double Excitation Contribution (+/-): 0.0964 % / 99.6051 % ||T1||/||T2|| : 0.0547 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 | | 0.037674 | | 7 2 | 1 1 | 17 | | 0.037674 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.664243 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.664243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.010927 Printed all double excitations greater than 0.199701 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -198.5360363109750210 Iter. 1: Coupled cluster CC3 energy : -198.5483697548298210 Iter. 2: Coupled cluster CC3 energy : -198.5481424461254960 Iter. 3: Coupled cluster CC3 energy : -198.5482550531098127 Iter. 4: Coupled cluster CC3 energy : -198.5482827352368247 Iter. 5: Coupled cluster CC3 energy : -198.5482788501203970 Iter. 6: Coupled cluster CC3 energy : -198.5482787489689542 Iter. 7: Coupled cluster CC3 energy : -198.5482788587919742 Iter. 8: Coupled cluster CC3 energy : -198.5482788529887728 CC3 energy converged to within 0.10D-07 is -198.548278852989 Final 2-norm of the CC vector function: 3.09166176D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.0059834266 Total RSTAR energy: -198.5360363110 Total CC3 energy: -198.5482788530 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.079728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7437342573 20.2380386265 2 0.8243844928 22.4326431715 3 1.0702690349 29.1235019166 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.804544595650896 @@ 1 2 -197.723894360146630 @@ 1 3 -197.478009818093682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6518 % Double Excitation Contribution : 3.3482 % ||T1||/||T2|| : 5.3728 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 | | -0.692332 | | 7 7 | 1 1 | 128 | | 0.692332 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.062845 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6884 % Double Excitation Contribution : 4.3116 % ||T1||/||T2|| : 4.7110 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 | | 0.678199 | | 7 7 | 1 1 | 128 | | 0.678199 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063732 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.101112 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8543 % Double Excitation Contribution : 24.1457 % ||T1||/||T2|| : 1.7724 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 | | 0.838457 | +-----------------------------------------------------------------------------+ | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.275081 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.275081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.174189 Printed all double excitations greater than 0.098277 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.070269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743722 20.237707 2 0.824362 22.432029 3 1.070462 29.128762 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.070462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743723 20.237720 2 0.824363 22.432052 3 1.070460 29.128705 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.477818596557881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6539 % Double Excitation Contribution : 3.3461 % ||T1||/||T2|| : 5.3745 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 | | -0.692340 | | 7 7 | 1 1 | 128 | | 0.692340 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.062813 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6930 % Double Excitation Contribution : 4.3070 % ||T1||/||T2|| : 4.7136 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 | | 0.678219 | | 7 7 | 1 1 | 128 | | 0.678219 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063683 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.101022 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4587 % Double Excitation Contribution : 23.5413 % ||T1||/||T2|| : 1.8022 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 | | 0.841869 | +-----------------------------------------------------------------------------+ | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.270924 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.270924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.174881 Printed all double excitations greater than 0.097039 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= 0.824363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743398 20.228877 2 0.823787 22.416374 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= 0.823787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743396 20.228842 2 0.823784 22.416316 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.724494367117842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7075 % Double Excitation Contribution : 3.2925 % ||T1||/||T2|| : 5.4196 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 | | -0.692534 | | 7 7 | 1 1 | 128 | | 0.692534 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.061815 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8043 % Double Excitation Contribution : 4.1957 % ||T1||/||T2|| : 4.7785 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 | | 0.678718 | | 7 7 | 1 1 | 128 | | 0.678718 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.062412 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.098435 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040967 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743302 20.226271 Converged root to diff. 0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.804977052641362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7231 % Double Excitation Contribution : 3.2769 % ||T1||/||T2|| : 5.4329 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 | | -0.692591 | | 7 7 | 1 1 | 128 | | 0.692591 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.061532 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036204 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.017464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7087844107 19.2870049224 2 0.7297080699 19.8563666498 3 1.0184526831 27.7135072585 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.839494442260502 @@ 1 2 -197.818570783138739 @@ 1 3 -197.529826169926110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.5030 % / 0.4951 % ||T1||/||T2|| : 9.9596 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 | | 0.691102 | | 7 7 | 1 1 | 128 | | 0.691102 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.043436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8372 % Double Excitation Contribution (+/-): 0.2810 % / 0.8818 % ||T1||/||T2|| : 9.2195 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 | | 0.698103 | | 7 7 | 1 1 | 128 | | -0.698103 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.051094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5717 % Double Excitation Contribution (+/-): 0.4324 % / 0.9959 % ||T1||/||T2|| : 8.3073 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 | | 0.951877 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | -0.024261 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.033350 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | -0.024261 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.033350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023903 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708788 19.287099 2 0.729712 19.856462 3 1.018456 27.713604 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.529822612094790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.5030 % / 0.4951 % ||T1||/||T2|| : 9.9596 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 | | 0.691102 | | 7 7 | 1 1 | 128 | | 0.691102 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.043436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8372 % Double Excitation Contribution (+/-): 0.2810 % / 0.8818 % ||T1||/||T2|| : 9.2195 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 | | 0.698103 | | 7 7 | 1 1 | 128 | | -0.698103 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.051094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5717 % Double Excitation Contribution (+/-): 0.4324 % / 0.9959 % ||T1||/||T2|| : 8.3073 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 | | 0.951877 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | -0.024261 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.033350 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | -0.024261 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.033350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023903 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= 0.729712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708269 19.272981 2 0.729258 19.844117 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= 0.729258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708268 19.272945 2 0.729257 19.844080 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.819022297932008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0213 % Double Excitation Contribution (+/-): 0.4890 % / 0.4896 % ||T1||/||T2|| : 10.0588 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 | | 0.691169 | | 7 7 | 1 1 | 128 | | 0.691169 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8605 % Double Excitation Contribution (+/-): 0.2766 % / 0.8628 % ||T1||/||T2|| : 9.3145 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 | | 0.698189 | | 7 7 | 1 1 | 128 | | -0.698189 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.049997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708240 19.272184 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.840039115319797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0226 % Double Excitation Contribution (+/-): 0.4883 % / 0.4891 % ||T1||/||T2|| : 10.0653 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 | | 0.691173 | | 7 7 | 1 1 | 128 | | 0.691173 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.102514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4824817807 13.1289971098 2 1.0057838686 27.3687712817 3 1.0784880715 29.3471532782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.065797072256515 @@ 2 2 -197.542494984351464 @@ 2 3 -197.469790781533447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3120 % Double Excitation Contribution : 4.6880 % ||T1||/||T2|| : 4.5090 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 | | 0.970893 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046923 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.083965 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046297 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051551 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.101529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8787 % Double Excitation Contribution : 4.1213 % ||T1||/||T2|| : 4.8233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.868175 | | 5 6 | 3 1 | 83 | | -0.402538 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072366 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.051212 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0096 % Double Excitation Contribution : 83.9904 % ||T1||/||T2|| : 0.4366 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 | | -0.376727 | | 2 1 | 1 2 | 16 | | -0.092281 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.571532 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.662205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.080024 Printed all double excitations greater than 0.183293 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482418 13.127256 2 1.005774 27.368506 3 1.080388 29.398865 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482424 13.127438 2 1.005776 27.368551 3 1.080240 29.394815 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482424 13.127424 2 1.005776 27.368548 3 1.080250 29.395090 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.468029150578190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3267 % Double Excitation Contribution : 4.6733 % ||T1||/||T2|| : 4.5164 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 | | 0.970969 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046826 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.083698 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046217 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051481 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.101266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8916 % Double Excitation Contribution : 4.1084 % ||T1||/||T2|| : 4.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.868284 | | 5 6 | 3 1 | 83 | | -0.402487 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072279 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.051127 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0347 % Double Excitation Contribution : 82.9653 % ||T1||/||T2|| : 0.4531 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 | | -0.386669 | | 2 1 | 1 2 | 16 | | -0.103238 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.568852 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.657081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.082546 Printed all double excitations greater than 0.182171 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= 1.005776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482237 13.122338 2 1.005744 27.367696 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.542534487175629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 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 | | 0.971190 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046551 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.082904 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.045996 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051282 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.100493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9298 % Double Excitation Contribution : 4.0702 % ||T1||/||T2|| : 4.8548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.868608 | | 5 6 | 3 1 | 83 | | -0.402310 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072042 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.050895 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.058146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040349 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481232 13.094997 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481230 13.094933 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.067048922100270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6061 % Double Excitation Contribution : 4.3939 % ||T1||/||T2|| : 4.6647 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 | | 0.972420 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044958 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.078507 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.044693 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050101 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.096166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041923 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.084947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4681952467 12.7402407431 2 0.9648411725 26.2546638453 3 1.0640049487 28.9530474607 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.080083606292163 @@ 2 2 -197.583437680530807 @@ 2 3 -197.484273904276506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5015 % Double Excitation Contribution (+/-): 0.4282 % / 1.0703 % ||T1||/||T2|| : 8.1075 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 | | 0.982417 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035947 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.042286 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.2637 % / 0.7984 % ||T1||/||T2|| : 9.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.807369 | | 5 6 | 3 1 | 83 | | -0.509078 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025184 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2448 % Double Excitation Contribution (+/-): 83.2121 % / 5.5431 % ||T1||/||T2|| : 0.3559 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 | | -0.234561 | | 2 1 | 1 2 | 16 | | -0.189394 | | 5 6 | 3 1 | 83 | | -0.124138 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.877707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.067067 Printed all double excitations greater than 0.188420 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= 1.064005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468144 12.738844 2 0.964836 26.254514 3 1.065596 28.996338 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= 1.065596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468154 12.739108 2 0.964838 26.254588 3 1.065476 28.993087 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= 1.065476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468153 12.739088 2 0.964838 26.254582 3 1.065484 28.993305 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.482794453871776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.4269 % / 1.0674 % ||T1||/||T2|| : 8.1190 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 | | 0.982440 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035852 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.042184 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.2633 % / 0.7967 % ||T1||/||T2|| : 9.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.807408 | | 5 6 | 3 1 | 83 | | -0.509050 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025155 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0345 % Double Excitation Contribution (+/-): 81.8087 % / 5.1568 % ||T1||/||T2|| : 0.3871 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 | | -0.249628 | | 2 1 | 1 2 | 16 | | -0.207254 | | 5 6 | 3 1 | 83 | | -0.134348 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.870128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.072207 Printed all double excitations greater than 0.186511 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= 0.964838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467865 12.731246 2 0.964788 26.253215 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.583490918815698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5248 % Double Excitation Contribution (+/-): 0.4211 % / 1.0541 % ||T1||/||T2|| : 8.1724 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 | | 0.982546 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035337 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.041663 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.045949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9513 % Double Excitation Contribution (+/-): 0.2612 % / 0.7875 % ||T1||/||T2|| : 9.7135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.807806 | | 5 6 | 3 1 | 83 | | -0.508598 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025024 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020482 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466832 12.703138 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466828 12.703023 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.081451331458624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5995 % Double Excitation Contribution (+/-): 0.3985 % / 1.0020 % ||T1||/||T2|| : 8.3906 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 | | 0.982947 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.033350 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.039655 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.043961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023669 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.102514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4824817807 13.1289971098 2 1.0057838686 27.3687712817 3 1.0784880715 29.3471532782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.065797072256544 @@ 3 2 -197.542494984351464 @@ 3 3 -197.469790781533533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3120 % Double Excitation Contribution : 4.6880 % ||T1||/||T2|| : 4.5090 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 | | 0.970893 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046297 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051551 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.083965 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046923 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.101529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8787 % Double Excitation Contribution : 4.1213 % ||T1||/||T2|| : 4.8233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.868175 | | 5 7 | 3 1 | 91 | | -0.402538 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072366 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.051212 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0096 % Double Excitation Contribution : 83.9904 % ||T1||/||T2|| : 0.4366 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 | | -0.376727 | | 3 1 | 1 2 | 16 | | -0.092281 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.571532 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.662205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.080024 Printed all double excitations greater than 0.183293 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482418 13.127256 2 1.005774 27.368506 3 1.080388 29.398865 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482424 13.127438 2 1.005776 27.368551 3 1.080240 29.394815 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482424 13.127424 2 1.005776 27.368548 3 1.080250 29.395090 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.468029150578246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3267 % Double Excitation Contribution : 4.6733 % ||T1||/||T2|| : 4.5164 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 | | 0.970969 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046217 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051481 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.083698 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046826 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.101266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8916 % Double Excitation Contribution : 4.1084 % ||T1||/||T2|| : 4.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.868284 | | 5 7 | 3 1 | 91 | | -0.402487 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072279 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.051127 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0347 % Double Excitation Contribution : 82.9653 % ||T1||/||T2|| : 0.4531 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 | | -0.386669 | | 3 1 | 1 2 | 16 | | -0.103238 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.568852 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.657081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.082546 Printed all double excitations greater than 0.182171 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= 1.005776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482237 13.122338 2 1.005744 27.367696 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.542534487175658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 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 | | 0.971190 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.045996 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051282 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.082904 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046551 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.100493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9298 % Double Excitation Contribution : 4.0702 % ||T1||/||T2|| : 4.8548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.868608 | | 5 7 | 3 1 | 91 | | -0.402310 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072042 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.050895 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.058146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040349 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481232 13.094997 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481230 13.094933 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.067048922100298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6061 % Double Excitation Contribution : 4.3939 % ||T1||/||T2|| : 4.6647 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 | | 0.972420 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.044693 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050101 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.078507 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044958 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.096166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041923 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.084947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4681952467 12.7402407431 2 0.9648411725 26.2546638453 3 1.0640049487 28.9530474607 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.080083606292163 @@ 3 2 -197.583437680530778 @@ 3 3 -197.484273904276620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5015 % Double Excitation Contribution (+/-): 0.4282 % / 1.0703 % ||T1||/||T2|| : 8.1075 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 | | 0.982417 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.042286 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046555 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.2637 % / 0.7984 % ||T1||/||T2|| : 9.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.807369 | | 5 7 | 3 1 | 91 | | -0.509078 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025184 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2448 % Double Excitation Contribution (+/-): 83.2121 % / 5.5431 % ||T1||/||T2|| : 0.3559 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 | | -0.234561 | | 3 1 | 1 2 | 16 | | -0.189394 | | 5 7 | 3 1 | 91 | | -0.124138 | +-----------------------------------------------------------------------------+ | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.877707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.067067 Printed all double excitations greater than 0.188420 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= 1.064005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468144 12.738844 2 0.964836 26.254514 3 1.065596 28.996338 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= 1.065596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468154 12.739108 2 0.964838 26.254588 3 1.065476 28.993087 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= 1.065476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468153 12.739088 2 0.964838 26.254582 3 1.065484 28.993305 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.482794453871890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.4269 % / 1.0674 % ||T1||/||T2|| : 8.1190 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 | | 0.982440 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.042184 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046458 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.2633 % / 0.7967 % ||T1||/||T2|| : 9.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.807408 | | 5 7 | 3 1 | 91 | | -0.509050 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025155 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0345 % Double Excitation Contribution (+/-): 81.8087 % / 5.1568 % ||T1||/||T2|| : 0.3871 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 | | -0.249628 | | 3 1 | 1 2 | 16 | | -0.207254 | | 5 7 | 3 1 | 91 | | -0.134348 | +-----------------------------------------------------------------------------+ | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.870128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.072207 Printed all double excitations greater than 0.186511 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= 0.964838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467865 12.731246 2 0.964788 26.253215 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.583490918815954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5248 % Double Excitation Contribution (+/-): 0.4211 % / 1.0541 % ||T1||/||T2|| : 8.1724 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 | | 0.982546 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.041663 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.045949 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9513 % Double Excitation Contribution (+/-): 0.2612 % / 0.7875 % ||T1||/||T2|| : 9.7135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.807806 | | 5 7 | 3 1 | 91 | | -0.508598 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025024 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020482 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466832 12.703138 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466828 12.703023 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.081451331458624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5995 % Double Excitation Contribution (+/-): 0.3985 % / 1.0020 % ||T1||/||T2|| : 8.3906 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 | | 0.982947 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.039655 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.043961 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.033350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023669 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.190858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7439045697 20.2426730614 2 0.7440031911 20.2453566861 3 1.0460714265 28.4650514976 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.804374283298728 @@ 4 2 -197.804275661901244 @@ 4 3 -197.502207426488468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7499 % Double Excitation Contribution : 4.2501 % ||T1||/||T2|| : 4.7464 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 | | 0.689093 | | 7 6 | 1 1 | 55 | | 0.689093 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.065981 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.060171 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065981 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.060171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0918 % Double Excitation Contribution : 3.9082 % ||T1||/||T2|| : 4.9586 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 | | 0.689839 | | 7 6 | 1 1 | 55 | | -0.689838 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.058195 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.058195 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058195 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196053 Printed all double excitations greater than 0.039538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5390 % Double Excitation Contribution : 99.4610 % ||T1||/||T2|| : 0.0736 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 | | -0.051756 | | 3 2 | 1 1 | 17 | | -0.051756 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.876668 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.255196 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.255196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.014683 Printed all double excitations greater than 0.199460 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743686 20.236735 2 0.743752 20.238510 3 1.057024 28.763100 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.057024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743699 20.237092 2 0.743767 20.238924 3 1.056236 28.741651 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.056236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743698 20.237052 2 0.743765 20.238879 3 1.056293 28.743201 Converged root to diff. -0.000057 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.491985621293111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7986 % Double Excitation Contribution : 4.2014 % ||T1||/||T2|| : 4.7751 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 | | 0.689269 | | 7 6 | 1 1 | 55 | | 0.689269 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.065362 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059565 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065362 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.059565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1369 % Double Excitation Contribution : 3.8631 % ||T1||/||T2|| : 4.9886 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 | | 0.690002 | | 7 6 | 1 1 | 55 | | -0.690002 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.057566 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.057566 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057566 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6288 % Double Excitation Contribution : 99.3712 % ||T1||/||T2|| : 0.0795 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 | | -0.055910 | | 3 2 | 1 1 | 17 | | -0.055910 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.875070 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.256530 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.256530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.015860 Printed all double excitations greater than 0.199370 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= 0.743765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743304 20.226334 2 0.743313 20.226573 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= 0.743313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743303 20.226315 2 0.743312 20.226552 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.804966731723312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8952 % Double Excitation Contribution : 4.1048 % ||T1||/||T2|| : 4.8334 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 | | 0.689619 | | 7 6 | 1 1 | 55 | | 0.689619 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064147 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.058373 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064147 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2261 % Double Excitation Contribution : 3.7739 % ||T1||/||T2|| : 5.0495 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 | | 0.690325 | | 7 6 | 1 1 | 55 | | -0.690325 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.056343 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.056343 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.056343 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038853 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743303 20.226314 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.804975452866671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8952 % Double Excitation Contribution : 4.1048 % ||T1||/||T2|| : 4.8334 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 | | 0.689619 | | 7 6 | 1 1 | 55 | | 0.689619 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064147 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.058373 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064147 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.184839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7300193635 19.8648373811 2 0.7440117489 20.2455895558 3 0.9972531963 27.1366398789 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.818259489480340 @@ 4 2 -197.804267104096766 @@ 4 3 -197.551025656696538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8212 % Double Excitation Contribution (+/-): 0.2841 % / 0.8947 % ||T1||/||T2|| : 9.1560 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 | | 0.698046 | | 7 6 | 1 1 | 55 | | 0.698046 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027946 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023904 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027946 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6959 % Double Excitation Contribution (+/-): 0.2949 % / 1.0092 % ||T1||/||T2|| : 8.6996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699204 | | 7 6 | 1 1 | 55 | | -0.699204 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.032065 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024875 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032065 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2697 % Double Excitation Contribution (+/-): 0.1113 % / 99.6190 % ||T1||/||T2|| : 0.0520 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 | | 0.035391 | | 3 2 | 1 1 | 17 | | -0.035391 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.884509 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.249668 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.249668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.010387 Printed all double excitations greater than 0.199730 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= 0.997253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729671 19.855366 2 0.743707 20.237295 3 1.012138 27.541663 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729696 19.856031 2 0.743728 20.237871 3 1.011029 27.511492 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.011029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729692 19.855925 2 0.743724 20.237765 3 1.011111 27.513742 Converged root to diff. -0.000083 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.537167392449788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8377 % Double Excitation Contribution (+/-): 0.2810 % / 0.8812 % ||T1||/||T2|| : 9.2217 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 | | 0.698105 | | 7 6 | 1 1 | 55 | | 0.698105 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027540 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023516 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027540 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7149 % Double Excitation Contribution (+/-): 0.2915 % / 0.9935 % ||T1||/||T2|| : 8.7646 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 | | 0.699271 | | 7 6 | 1 1 | 55 | | -0.699271 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031654 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024501 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.031654 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3073 % Double Excitation Contribution (+/-): 0.1163 % / 99.5764 % ||T1||/||T2|| : 0.0555 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 | | 0.038110 | | 3 2 | 1 1 | 17 | | -0.038110 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.883333 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.251038 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.251038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.011088 Printed all double excitations greater than 0.199692 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= 0.743724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729278 19.844652 2 0.743360 20.227866 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= 0.743360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729276 19.844622 2 0.743359 20.227837 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.804919507220802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8595 % Double Excitation Contribution (+/-): 0.2768 % / 0.8637 % ||T1||/||T2|| : 9.3103 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 | | 0.698185 | | 7 6 | 1 1 | 55 | | 0.698185 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027022 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023023 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027022 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7399 % Double Excitation Contribution (+/-): 0.2870 % / 0.9731 % ||T1||/||T2|| : 8.8519 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 | | 0.699362 | | 7 6 | 1 1 | 55 | | -0.699362 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031118 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024010 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.031118 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022451 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729261 19.844190 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.819018260320831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8605 % Double Excitation Contribution (+/-): 0.2766 % / 0.8629 % ||T1||/||T2|| : 9.3145 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 | | 0.698189 | | 7 6 | 1 1 | 55 | | 0.698189 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027002 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023004 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027002 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.037055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5317327092 14.4691830481 2 0.5559523431 15.1282328115 3 1.0369386312 28.2165354947 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.016546143751810 @@ 5 2 -197.992326509853115 @@ 5 3 -197.511340221828476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9396 % Double Excitation Contribution : 4.0604 % ||T1||/||T2|| : 4.8609 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 | | 0.690702 | | 3 7 | 1 1 | 129 | | -0.690702 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046847 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049117 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067954 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049117 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046847 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5885 % Double Excitation Contribution : 4.4115 % ||T1||/||T2|| : 4.6549 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 | | 0.689816 | | 3 7 | 1 1 | 129 | | 0.689816 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052392 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049216 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067760 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.049216 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052392 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.067760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7124 % Double Excitation Contribution : 6.2876 % ||T1||/||T2|| : 3.8606 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 | | 0.949753 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075768 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075768 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063341 | | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.082036 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.082036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193610 Printed all double excitations greater than 0.050150 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.036939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531732 14.469174 2 0.555952 15.128223 3 1.036938 28.216530 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.511340429835968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9396 % Double Excitation Contribution : 4.0604 % ||T1||/||T2|| : 4.8609 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 | | 0.690702 | | 3 7 | 1 1 | 129 | | -0.690702 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046847 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049117 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067954 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049117 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046847 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5885 % Double Excitation Contribution : 4.4115 % ||T1||/||T2|| : 4.6549 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 | | 0.689816 | | 3 7 | 1 1 | 129 | | 0.689816 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052392 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049216 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067760 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.049216 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052392 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.067760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7124 % Double Excitation Contribution : 6.2876 % ||T1||/||T2|| : 3.8606 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 | | 0.949753 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075768 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075768 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063341 | | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.082036 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.082036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193610 Printed all double excitations greater than 0.050150 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= 0.555952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530895 14.446399 2 0.555007 15.102518 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= 0.555007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530894 14.446348 2 0.555005 15.102460 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.993273644547202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0947 % Double Excitation Contribution : 3.9053 % ||T1||/||T2|| : 4.9605 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 | | 0.691264 | | 3 7 | 1 1 | 129 | | -0.691264 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.044664 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048162 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065815 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.048162 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.044664 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.065815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7746 % Double Excitation Contribution : 4.2254 % ||T1||/||T2|| : 4.7609 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 | | 0.690488 | | 3 7 | 1 1 | 129 | | 0.690488 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.050020 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048150 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065420 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048150 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.050020 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.065420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041112 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530864 14.445531 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.017415345206757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1011 % Double Excitation Contribution : 3.8989 % ||T1||/||T2|| : 4.9647 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 | | 0.691288 | | 3 7 | 1 1 | 129 | | -0.691288 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.044590 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048117 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065736 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.048117 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.044590 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.065736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039491 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.013424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5036731572 13.7056437975 2 0.5227378286 14.2244198946 3 1.0145154271 27.6063690740 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.044605695765000 @@ 5 2 -198.025541024408568 @@ 5 3 -197.533763425880636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.3722 % / 0.7899 % ||T1||/||T2|| : 9.2225 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 | | 0.697191 | | 3 7 | 1 1 | 129 | | 0.697191 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022389 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023235 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028395 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023235 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028395 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.3298 % / 0.9365 % ||T1||/||T2|| : 8.8300 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 | | -0.699831 | | 3 7 | 1 1 | 129 | | 0.699831 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026970 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028814 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026970 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2846 % Double Excitation Contribution (+/-): 0.5047 % / 1.2107 % ||T1||/||T2|| : 7.5694 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 | | 0.957140 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.032058 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.037864 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.032058 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.037864 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.026418 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026194 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503678 13.705779 2 0.522743 14.224556 3 1.014520 27.606503 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 -197.533758503395148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.3722 % / 0.7899 % ||T1||/||T2|| : 9.2225 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 | | 0.697191 | | 3 7 | 1 1 | 129 | | 0.697191 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022389 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023235 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028395 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023235 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028395 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.3298 % / 0.9365 % ||T1||/||T2|| : 8.8300 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 | | -0.699831 | | 3 7 | 1 1 | 129 | | 0.699831 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026970 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028814 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026970 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2846 % Double Excitation Contribution (+/-): 0.5047 % / 1.2107 % ||T1||/||T2|| : 7.5694 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 | | 0.957140 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.032058 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.037864 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.032058 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.037864 | | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.026418 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.026418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026194 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= 0.522743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502656 13.677958 2 0.521801 14.198939 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= 0.521801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502653 13.677873 2 0.521798 14.198854 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.026480551896782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8855 % Double Excitation Contribution (+/-): 0.3560 % / 0.7585 % ||T1||/||T2|| : 9.4195 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 | | 0.697359 | | 3 7 | 1 1 | 129 | | 0.697359 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021374 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022195 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027341 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022195 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027341 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.3158 % / 0.8986 % ||T1||/||T2|| : 9.0194 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 | | -0.700019 | | 3 7 | 1 1 | 129 | | 0.700019 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.025890 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027721 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.025890 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502629 13.677228 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.045649943836395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.3555 % / 0.7575 % ||T1||/||T2|| : 9.4262 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 | | 0.697364 | | 3 7 | 1 1 | 129 | | 0.697364 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021348 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022167 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027311 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022167 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027311 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.147310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4752663800 12.9326560690 2 0.6336259712 17.2418397491 3 1.1176918991 30.4139436936 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.073012472962120 @@ 6 2 -197.914652881739471 @@ 6 3 -197.430586953932078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8303 % Double Excitation Contribution : 4.1697 % ||T1||/||T2|| : 4.7940 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 | | 0.959004 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.087778 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.069049 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.048004 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.043118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4936 % Double Excitation Contribution : 4.5064 % ||T1||/||T2|| : 4.6033 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 | | 0.956128 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.092907 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076471 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045162 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.044067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.2740 % Double Excitation Contribution : 39.7260 % ||T1||/||T2|| : 1.2318 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 | | 0.760247 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.408077 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.403315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.155273 Printed all double excitations greater than 0.126057 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.117692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475201 12.930866 2 0.633561 17.240061 3 1.118901 30.446853 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.118901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475204 12.930957 2 0.633564 17.240159 3 1.118865 30.445858 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.429414120562910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8426 % Double Excitation Contribution : 4.1574 % ||T1||/||T2|| : 4.8014 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 | | 0.959061 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.087535 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.068808 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047908 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.043044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5086 % Double Excitation Contribution : 4.4914 % ||T1||/||T2|| : 4.6114 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 | | 0.956197 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.092655 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076216 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045062 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0043 % Double Excitation Contribution : 38.9957 % ||T1||/||T2|| : 1.2508 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 | | 0.764868 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.414632 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.383874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.156210 Printed all double excitations greater than 0.124893 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= 0.633564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474362 12.908053 2 0.632715 17.217045 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= 0.632715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474361 12.908007 2 0.632713 17.216995 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.915565925811137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0076 % Double Excitation Contribution : 3.9924 % ||T1||/||T2|| : 4.9038 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 | | 0.959828 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.084268 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.065569 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046615 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7084 % Double Excitation Contribution : 4.2916 % ||T1||/||T2|| : 4.7224 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 | | 0.957122 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.089241 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.072754 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043743 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041433 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474155 12.902418 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474155 12.902408 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.074124064923751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9312 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 | | 0.960038 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.083432 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064751 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046273 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.041825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.139090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4610292411 12.5452438122 2 0.6309331045 17.1685631186 3 1.1041456290 30.0453309342 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.087249611867207 @@ 6 2 -197.917345748443068 @@ 6 3 -197.444133223998136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7226 % Double Excitation Contribution (+/-): 0.3509 % / 0.9265 % ||T1||/||T2|| : 8.7912 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 | | 0.976285 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039918 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028609 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035350 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5460 % Double Excitation Contribution (+/-): 0.3955 % / 1.0585 % ||T1||/||T2|| : 8.2325 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 | | 0.975512 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.044136 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.033054 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3846 % Double Excitation Contribution (+/-): 13.1499 % / 45.4655 % ||T1||/||T2|| : 0.8403 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 | | 0.627946 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.445969 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.346581 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.446871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.128662 Printed all double excitations greater than 0.153121 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.104146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460943 12.542887 2 0.630849 17.166263 3 1.106762 30.116514 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.106762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460955 12.543219 2 0.630862 17.166627 3 1.106576 30.111473 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.106576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460954 12.543195 2 0.630861 17.166601 3 1.106584 30.111678 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.441695024037955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.3496 % / 0.9232 % ||T1||/||T2|| : 8.8074 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 | | 0.976306 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039781 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028476 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035213 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.3938 % / 1.0542 % ||T1||/||T2|| : 8.2500 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 | | 0.975538 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.043987 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.032906 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.038886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9990 % Double Excitation Contribution (+/-): 12.0153 % / 36.9857 % ||T1||/||T2|| : 1.0202 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 | | 0.698431 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.418530 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.330307 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.379261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.142827 Printed all double excitations greater than 0.140001 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= 0.630861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460012 12.517562 2 0.629937 17.141451 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= 0.629937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460009 12.517476 2 0.629933 17.141355 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.918345637668722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7789 % Double Excitation Contribution (+/-): 0.3352 % / 0.8859 % ||T1||/||T2|| : 8.9941 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 | | 0.976542 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.038226 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026979 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033672 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6191 % Double Excitation Contribution (+/-): 0.3743 % / 1.0066 % ||T1||/||T2|| : 8.4508 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 | | 0.975823 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.042298 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.031239 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023503 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459761 12.510727 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459760 12.510706 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.088518856883582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.3311 % / 0.8753 % ||T1||/||T2|| : 9.0491 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 | | 0.976613 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037786 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026562 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033239 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021968 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.147310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4752663800 12.9326560690 2 0.6336259712 17.2418397491 3 1.1176918991 30.4139436936 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.073012472962120 @@ 7 2 -197.914652881739499 @@ 7 3 -197.430586953932107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8303 % Double Excitation Contribution : 4.1697 % ||T1||/||T2|| : 4.7940 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 | | 0.959004 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.048004 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.087778 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.043118 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.069049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4936 % Double Excitation Contribution : 4.5064 % ||T1||/||T2|| : 4.6033 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 | | 0.956128 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076471 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.092907 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045162 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.044067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.2740 % Double Excitation Contribution : 39.7260 % ||T1||/||T2|| : 1.2318 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 | | 0.760247 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.403315 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.408077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.155273 Printed all double excitations greater than 0.126057 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.117692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475201 12.930866 2 0.633561 17.240061 3 1.118901 30.446853 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.118901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475204 12.930957 2 0.633564 17.240159 3 1.118865 30.445858 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.429414120562939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8426 % Double Excitation Contribution : 4.1574 % ||T1||/||T2|| : 4.8014 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 | | 0.959061 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047908 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.087535 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.043044 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.068808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5086 % Double Excitation Contribution : 4.4914 % ||T1||/||T2|| : 4.6114 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 | | 0.956197 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076216 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.092655 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045062 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0043 % Double Excitation Contribution : 38.9957 % ||T1||/||T2|| : 1.2508 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 | | 0.764868 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.383874 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.414632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.156210 Printed all double excitations greater than 0.124893 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= 0.633564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474362 12.908053 2 0.632715 17.217045 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= 0.632715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474361 12.908007 2 0.632713 17.216995 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.915565925811165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0076 % Double Excitation Contribution : 3.9924 % ||T1||/||T2|| : 4.9038 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 | | 0.959828 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046615 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.084268 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042081 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.065569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7084 % Double Excitation Contribution : 4.2916 % ||T1||/||T2|| : 4.7224 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 | | 0.957122 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.072754 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.089241 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043743 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041433 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474155 12.902418 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474155 12.902408 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.074124064923780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9312 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 | | 0.960038 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046273 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.083432 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.041825 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.139090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4610292411 12.5452438122 2 0.6309331045 17.1685631186 3 1.1041456290 30.0453309342 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.087249611867207 @@ 7 2 -197.917345748443068 @@ 7 3 -197.444133223998165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7226 % Double Excitation Contribution (+/-): 0.3509 % / 0.9265 % ||T1||/||T2|| : 8.7912 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 | | 0.976285 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028609 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039918 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022808 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5460 % Double Excitation Contribution (+/-): 0.3955 % / 1.0585 % ||T1||/||T2|| : 8.2325 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 | | 0.975512 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.033054 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.039036 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.044136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3846 % Double Excitation Contribution (+/-): 13.1499 % / 45.4655 % ||T1||/||T2|| : 0.8403 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 | | 0.627946 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.346581 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.445969 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.446871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.128662 Printed all double excitations greater than 0.153121 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.104146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460943 12.542887 2 0.630849 17.166263 3 1.106762 30.116514 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.106762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460955 12.543219 2 0.630862 17.166627 3 1.106576 30.111473 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.106576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460954 12.543195 2 0.630861 17.166601 3 1.106584 30.111678 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.441695024040058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.3496 % / 0.9232 % ||T1||/||T2|| : 8.8074 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 | | 0.976306 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028476 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039781 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022757 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.3938 % / 1.0542 % ||T1||/||T2|| : 8.2500 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 | | 0.975538 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.032906 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.038886 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.043987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9990 % Double Excitation Contribution (+/-): 12.0153 % / 36.9857 % ||T1||/||T2|| : 1.0202 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 | | 0.698431 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.330307 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.418530 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.379261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.142827 Printed all double excitations greater than 0.140001 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= 0.630861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460012 12.517562 2 0.629937 17.141451 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= 0.629937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460009 12.517476 2 0.629933 17.141355 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.918345637668750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7789 % Double Excitation Contribution (+/-): 0.3352 % / 0.8859 % ||T1||/||T2|| : 8.9941 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 | | 0.976542 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026979 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.038226 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022201 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6191 % Double Excitation Contribution (+/-): 0.3743 % / 1.0066 % ||T1||/||T2|| : 8.4508 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 | | 0.975823 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.031239 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.037202 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.042298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023503 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459761 12.510727 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459760 12.510706 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.088518856883582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.3311 % / 0.8753 % ||T1||/||T2|| : 9.0491 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 | | 0.976613 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026562 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037786 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022042 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021968 ******************************************************************************* -------------------------- 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= 1.365658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5325528667 14.4915006666 2 0.5372748039 14.6199911162 3 1.0171447644 27.6779169804 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.015725986337969 @@ 8 2 -198.011004049055487 @@ 8 3 -197.531134088618387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7911 % Double Excitation Contribution : 4.2089 % ||T1||/||T2|| : 4.7707 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 | | 0.690163 | | 3 6 | 1 1 | 55 | | 0.690166 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063099 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.055874 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.063099 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.055874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9316 % Double Excitation Contribution : 4.0684 % ||T1||/||T2|| : 4.8559 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 | | -0.690564 | | 3 6 | 1 1 | 55 | | 0.690551 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063070 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054035 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063072 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.054036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0051 % Double Excitation Contribution : 99.9949 % ||T1||/||T2|| : 0.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.003486 | | 3 6 | 3 1 | 57 | | 0.003489 | | 6 3 | 1 1 | 32 | | 0.003170 | | 7 2 | 1 1 | 17 | | -0.003163 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.687336 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.687340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.017145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531691 14.468041 2 0.536380 14.595653 3 1.055480 28.721078 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531774 14.470296 2 0.536466 14.597986 3 1.051779 28.620359 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.051779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531763 14.470019 2 0.536456 14.597697 3 1.052141 28.630212 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.052141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531764 14.470046 2 0.536457 14.597725 3 1.052106 28.629252 Converged root to diff. 0.000035 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.496173161389549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9325 % Double Excitation Contribution : 4.0675 % ||T1||/||T2|| : 4.8564 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 | | 0.690676 | | 3 6 | 1 1 | 55 | | 0.690676 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.061113 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.053880 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.061113 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.053880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0711 % Double Excitation Contribution : 3.9289 % ||T1||/||T2|| : 4.9449 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 | | -0.691061 | | 3 6 | 1 1 | 55 | | 0.691061 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.061074 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.052032 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.061074 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.052032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0059 % Double Excitation Contribution : 99.9941 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.003696 | | 3 6 | 3 1 | 57 | | 0.003696 | | 6 3 | 1 1 | 32 | | 0.003692 | | 7 2 | 1 1 | 17 | | -0.003692 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.685430 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.685430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530868 14.445652 2 0.535526 14.572392 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= 0.535526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530866 14.445603 2 0.535524 14.572340 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.012755196783985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0999 % Double Excitation Contribution : 3.9001 % ||T1||/||T2|| : 4.9639 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 | | 0.691283 | | 3 6 | 1 1 | 55 | | 0.691283 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058778 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051558 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058778 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196061 Printed all double excitations greater than 0.039497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2359 % Double Excitation Contribution : 3.7641 % ||T1||/||T2|| : 5.0563 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 | | -0.691658 | | 3 6 | 1 1 | 55 | | 0.691658 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058723 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.049701 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.058723 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.049701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038803 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530857 14.445356 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.017421780133475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0999 % Double Excitation Contribution : 3.9001 % ||T1||/||T2|| : 4.9639 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 | | 0.691283 | | 3 6 | 1 1 | 55 | | 0.691283 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058778 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051558 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058778 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196061 Printed all double excitations greater than 0.039497 ******************************************************************************* -------------------------- 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= 1.344495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5236383698 14.2489248664 2 0.5385825313 14.6555761882 3 1.0446099374 28.4252823548 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.024640483237846 @@ 8 2 -198.009696321681105 @@ 8 3 -197.503668915637263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6840 % Double Excitation Contribution (+/-): 0.3433 % / 0.9727 % ||T1||/||T2|| : 8.6595 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 | | 0.699653 | | 3 6 | 1 1 | 55 | | 0.699653 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030476 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027383 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030476 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6010 % Double Excitation Contribution (+/-): 0.3681 % / 1.0309 % ||T1||/||T2|| : 8.3951 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 | | -0.700144 | | 3 6 | 1 1 | 55 | | 0.700144 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030684 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028371 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030684 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0067 % Double Excitation Contribution (+/-): 0.0471 % / 99.9462 % ||T1||/||T2|| : 0.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.002629 | | 3 6 | 3 1 | 57 | | -0.002629 | | 6 3 | 1 1 | 32 | | 0.004879 | | 7 2 | 1 1 | 17 | | 0.004879 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.682693 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.682693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.001638 Printed all double excitations greater than 0.199993 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.044610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522809 14.226363 2 0.537803 14.634377 3 1.072954 29.196571 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.072954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522873 14.228109 2 0.537863 14.636002 3 1.070555 29.131284 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.070555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522876 14.228189 2 0.537867 14.636097 3 1.070760 29.136864 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.070760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522877 14.228216 2 0.537868 14.636124 3 1.070743 29.136388 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.477536277584790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7263 % Double Excitation Contribution (+/-): 0.3318 % / 0.9419 % ||T1||/||T2|| : 8.8041 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 | | 0.699804 | | 3 6 | 1 1 | 55 | | 0.699804 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029594 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026494 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.029594 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.026494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6464 % Double Excitation Contribution (+/-): 0.3555 % / 0.9981 % ||T1||/||T2|| : 8.5369 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 | | -0.700307 | | 3 6 | 1 1 | 55 | | 0.700307 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029774 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027459 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.029774 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0082 % Double Excitation Contribution (+/-): 0.0510 % / 99.9408 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | -0.002762 | | 3 6 | 3 1 | 57 | | -0.002762 | | 6 3 | 1 1 | 32 | | 0.005418 | | 7 2 | 1 1 | 17 | | 0.005418 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.680980 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.680980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.001816 Printed all double excitations greater than 0.199992 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= 0.537868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521825 14.199573 2 0.536879 14.609233 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= 0.536879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521821 14.199482 2 0.536876 14.609141 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.011402766063071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7843 % Double Excitation Contribution (+/-): 0.3162 % / 0.8995 % ||T1||/||T2|| : 9.0143 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 | | 0.700014 | | 3 6 | 1 1 | 55 | | 0.700014 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028384 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025283 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028384 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.3385 % / 0.9528 % ||T1||/||T2|| : 8.7431 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 | | -0.700533 | | 3 6 | 1 1 | 55 | | 0.700533 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028529 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026216 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.028529 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.026216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022727 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521805 14.199041 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.026473671352022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.3158 % / 0.8986 % ||T1||/||T2|| : 9.0195 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 | | 0.700019 | | 3 6 | 1 1 | 55 | | 0.700019 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028360 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025258 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028360 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.0059834266 Total MP2 energy: -198.5326267040 Total CC2 energy: -198.5346443765 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7374040 | 20.06578 | 161841.475 | 97.37 | | ^1Ag | 2 | 0.8094017 | 22.02494 | 177643.139 | 96.48 | | ^1Ag | 3 | 1.0722156 | 29.17647 | 235324.124 | 96.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7018379 | 19.09798 | 154035.607 | 99.13 | | ^3Ag | 2 | 0.7226733 | 19.66494 | 158608.452 | 99.01 | | ^3Ag | 3 | 1.0135269 | 27.57947 | 222443.435 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4693360 | 12.77128 | 103007.345 | 96.32 | | ^1B3u | 2 | 1.0024714 | 27.27864 | 220017.049 | 97.17 | | ^1B3u | 3 | 1.0975896 | 29.86693 | 240893.068 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4551727 | 12.38588 | 99898.858 | 98.75 | | ^3B3u | 2 | 0.9630986 | 26.20725 | 211375.707 | 99.19 | | ^3B3u | 3 | 1.0815704 | 29.43103 | 237377.264 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4693360 | 12.77128 | 103007.345 | 96.32 | | ^1B2u | 2 | 1.0024714 | 27.27864 | 220017.049 | 97.17 | | ^1B2u | 3 | 1.0975896 | 29.86693 | 240893.068 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4551727 | 12.38588 | 99898.858 | 98.75 | | ^3B2u | 2 | 0.9630986 | 26.20725 | 211375.707 | 99.19 | | ^3B2u | 3 | 1.0815704 | 29.43103 | 237377.264 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7366902 | 20.04636 | 161684.809 | 97.00 | | ^1B1g | 2 | 0.7374038 | 20.06578 | 161841.420 | 96.78 | | ^1B1g | 3 | 1.1858245 | 32.26792 | 260258.384 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7226739 | 19.66496 | 158608.593 | 99.01 | | ^3B1g | 2 | 0.7369997 | 20.05478 | 161752.743 | 98.93 | | ^3B1g | 3 | 1.1781338 | 32.05865 | 258570.483 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5237306 | 14.25144 | 114945.588 | 96.88 | | ^1B1u | 2 | 0.5456549 | 14.84803 | 119757.415 | 96.56 | | ^1B1u | 3 | 1.0258473 | 27.91472 | 225147.455 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4957187 | 13.48919 | 108797.669 | 99.04 | | ^3B1u | 2 | 0.5143537 | 13.99627 | 112887.578 | 98.96 | | ^3B1u | 3 | 1.0049130 | 27.34507 | 220552.914 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4681873 | 12.74002 | 102755.236 | 96.88 | | ^1B2g | 2 | 0.6242288 | 16.98613 | 137002.378 | 96.55 | | ^1B2g | 3 | 1.1344460 | 30.86985 | 248982.120 | 94.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4534837 | 12.33992 | 99528.171 | 98.98 | | ^3B2g | 2 | 0.6214571 | 16.91071 | 136394.057 | 98.82 | | ^3B2g | 3 | 1.1270720 | 30.66919 | 247363.712 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4681873 | 12.74002 | 102755.236 | 96.88 | | ^1B3g | 2 | 0.6242288 | 16.98613 | 137002.378 | 96.55 | | ^1B3g | 3 | 1.1344460 | 30.86985 | 248982.120 | 94.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4534837 | 12.33992 | 99528.171 | 98.98 | | ^3B3g | 2 | 0.6214571 | 16.91071 | 136394.057 | 98.82 | | ^3B3g | 3 | 1.1270720 | 30.66919 | 247363.712 | 97.97 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5237303 | 14.25143 | 114945.510 | 96.88 | | ^1Au | 2 | 0.5279889 | 14.36731 | 115880.177 | 96.96 | | ^1Au | 3 | 1.4006036 | 38.11236 | 307396.950 | 94.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5143532 | 13.99626 | 112887.474 | 98.96 | | ^3Au | 2 | 0.5292765 | 14.40235 | 116162.763 | 98.89 | | ^3Au | 3 | 1.3930759 | 37.90752 | 305744.826 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7972403523 2 ^1Ag -197.7252426710 3 ^1Ag -197.4624287627 1 ^3Ag -197.8328065041 2 ^3Ag -197.8119710863 3 ^3Ag -197.5211175012 1 ^1B3u -198.0653083754 2 ^1B3u -197.5321729323 3 ^1B3u -197.4370547875 1 ^3B3u -198.0794716836 2 ^3B3u -197.5715457814 3 ^3B3u -197.4530739720 1 ^1B2u -198.0653083754 2 ^1B2u -197.5321729323 3 ^1B2u -197.4370547875 1 ^3B2u -198.0794716836 2 ^3B2u -197.5715457814 3 ^3B2u -197.4530739720 1 ^1B1g -197.7979541727 2 ^1B1g -197.7972406015 3 ^1B1g -197.3488199168 1 ^3B1g -197.8119704478 2 ^3B1g -197.7976446427 3 ^3B1g -197.3565105597 1 ^1B1u -198.0109137365 2 ^1B1u -197.9889894403 3 ^1B1u -197.5087970820 1 ^3B1u -198.0389257176 2 ^3B1u -198.0202907219 3 ^3B1u -197.5297313509 1 ^1B2g -198.0664570678 2 ^1B2g -197.9104156055 3 ^1B2g -197.4001983551 1 ^3B2g -198.0811606569 2 ^3B2g -197.9131873195 3 ^3B2g -197.4075723635 1 ^1B3g -198.0664570678 2 ^1B3g -197.9104156055 3 ^1B3g -197.4001983551 1 ^3B3g -198.0811606569 2 ^3B3g -197.9131873195 3 ^3B3g -197.4075723635 1 ^1Au -198.0109140938 2 ^1Au -198.0066554360 3 ^1Au -197.1340408049 1 ^3Au -198.0202911929 2 ^3Au -198.0053678784 3 ^3Au -197.1415684331 Total SCF energy: -198.0059834266 Total RSTAR energy: -198.5346443765 Total CCSD energy: -198.5360363110 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7417328 | 20.18358 | 162791.522 | 97.36 | | ^1Ag | 2 | 0.8234324 | 22.40674 | 180722.530 | 96.91 | | ^1Ag | 3 | 1.0797284 | 29.38091 | 236972.998 | 96.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7050151 | 19.18444 | 154732.921 | 99.22 | | ^3Ag | 2 | 0.7268665 | 19.77904 | 159528.749 | 99.10 | | ^3Ag | 3 | 1.0174636 | 27.68659 | 223307.450 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4798410 | 13.05714 | 105312.929 | 96.68 | | ^1B3u | 2 | 1.0055038 | 27.36115 | 220682.565 | 97.02 | | ^1B3u | 3 | 1.1025141 | 30.00093 | 241973.874 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4647222 | 12.64573 | 101994.736 | 98.96 | | ^3B3u | 2 | 0.9638624 | 26.22803 | 211543.337 | 99.19 | | ^3B3u | 3 | 1.0849469 | 29.52291 | 238118.322 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4798410 | 13.05714 | 105312.929 | 96.68 | | ^1B2u | 2 | 1.0055038 | 27.36115 | 220682.565 | 97.02 | | ^1B2u | 3 | 1.1025141 | 30.00093 | 241973.874 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4647222 | 12.64573 | 101994.736 | 98.96 | | ^3B2u | 2 | 0.9638624 | 26.22803 | 211543.337 | 99.19 | | ^3B2u | 3 | 1.0849469 | 29.52291 | 238118.322 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7413717 | 20.17375 | 162712.290 | 97.05 | | ^1B1g | 2 | 0.7417323 | 20.18356 | 162791.429 | 96.78 | | ^1B1g | 3 | 1.1908579 | 32.40489 | 261363.099 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7268688 | 19.77911 | 159529.267 | 99.10 | | ^3B1g | 2 | 0.7413254 | 20.17249 | 162702.128 | 99.01 | | ^3B1g | 3 | 1.1848388 | 32.24110 | 260042.065 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5290548 | 14.39631 | 116114.102 | 96.94 | | ^1B1u | 2 | 0.5535765 | 15.06358 | 121496.002 | 96.74 | | ^1B1u | 3 | 1.0370552 | 28.21971 | 227607.311 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4997026 | 13.59760 | 109672.044 | 99.14 | | ^3B1u | 2 | 0.5194544 | 14.13507 | 114007.057 | 99.06 | | ^3B1u | 3 | 1.0134240 | 27.57667 | 222420.849 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4731245 | 12.87437 | 103838.824 | 96.88 | | ^1B2g | 2 | 0.6312712 | 17.17776 | 138548.020 | 96.73 | | ^1B2g | 3 | 1.1473101 | 31.21990 | 251805.466 | 93.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4579845 | 12.46239 | 100515.979 | 99.06 | | ^3B2g | 2 | 0.6278777 | 17.08542 | 137803.224 | 98.96 | | ^3B2g | 3 | 1.1390903 | 30.99622 | 250001.428 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4731245 | 12.87437 | 103838.824 | 96.88 | | ^1B3g | 2 | 0.6312712 | 17.17776 | 138548.020 | 96.73 | | ^1B3g | 3 | 1.1473101 | 31.21990 | 251805.466 | 93.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4579845 | 12.46239 | 100515.979 | 99.06 | | ^3B3g | 2 | 0.6278777 | 17.08542 | 137803.224 | 98.96 | | ^3B3g | 3 | 1.1390903 | 30.99622 | 250001.428 | 97.97 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5290549 | 14.39631 | 116114.118 | 96.94 | | ^1Au | 2 | 0.5335946 | 14.51985 | 117110.488 | 97.06 | | ^1Au | 3 | 1.3656582 | 37.16145 | 299727.321 | 0.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5194532 | 14.13504 | 114006.791 | 99.06 | | ^3Au | 2 | 0.5348282 | 14.55341 | 117381.213 | 99.01 | | ^3Au | 3 | 1.3444950 | 36.58557 | 295082.537 | 0.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7943035526 2 ^1Ag -197.7126038667 3 ^1Ag -197.4563078784 1 ^3Ag -197.8310212427 2 ^3Ag -197.8091698398 3 ^3Ag -197.5185726955 1 ^1B3u -198.0561952960 2 ^1B3u -197.5305325502 3 ^1B3u -197.4335222080 1 ^3B3u -198.0713140952 2 ^3B3u -197.5721739364 3 ^3B3u -197.4510893942 1 ^1B2u -198.0561952960 2 ^1B2u -197.5305325502 3 ^1B2u -197.4335222080 1 ^3B2u -198.0713140952 2 ^3B2u -197.5721739364 3 ^3B2u -197.4510893942 1 ^1B1g -197.7946645618 2 ^1B1g -197.7943039773 3 ^1B1g -197.3451783996 1 ^3B1g -197.8091674831 2 ^3B1g -197.7947108631 3 ^3B1g -197.3511974722 1 ^1B1u -198.0069815314 2 ^1B1u -197.9824597867 3 ^1B1u -197.4989810874 1 ^3B1u -198.0363337056 2 ^3B1u -198.0165819332 3 ^3B1u -197.5226123450 1 ^1B2g -198.0629118104 2 ^1B2g -197.9047650768 3 ^1B2g -197.3887261804 1 ^3B2g -198.0780518095 2 ^3B2g -197.9081586184 3 ^3B2g -197.3969459825 1 ^1B3g -198.0629118104 2 ^1B3g -197.9047650768 3 ^1B3g -197.3887261804 1 ^3B3g -198.0780518095 2 ^3B3g -197.9081586184 3 ^3B3g -197.3969459825 1 ^1Au -198.0069814575 2 ^1Au -198.0024416630 3 ^1Au -197.1703781376 1 ^3Au -198.0165831474 2 ^3Au -198.0012081460 3 ^3Au -197.1915413345 Total SCF energy: -198.0059834266 Total RSTAR energy: -198.5360363110 Total CC3 energy: -198.5482788530 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7433018 | 20.22627 | 163135.887 | 96.72 | | ^1Ag | 2 | 0.8237845 | 22.41632 | 180799.795 | 95.80 | | ^1Ag | 3 | 1.0704603 | 29.12871 | 234938.868 | 76.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7082397 | 19.27218 | 155440.654 | 99.02 | | ^3Ag | 2 | 0.7292566 | 19.84408 | 160053.312 | 98.86 | | ^3Ag | 3 | 1.0184562 | 27.71360 | 223525.306 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4812299 | 13.09493 | 105617.761 | 95.61 | | ^1B3u | 2 | 1.0057444 | 27.36770 | 220735.372 | 95.93 | | ^1B3u | 3 | 1.0802497 | 29.39509 | 237087.403 | 17.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4668275 | 12.70302 | 102456.797 | 98.60 | | ^3B3u | 2 | 0.9647879 | 26.25322 | 211746.474 | 98.95 | | ^3B3u | 3 | 1.0654844 | 28.99331 | 233846.794 | 13.03 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4812299 | 13.09493 | 105617.761 | 95.61 | | ^1B2u | 2 | 1.0057444 | 27.36770 | 220735.372 | 95.93 | | ^1B2u | 3 | 1.0802497 | 29.39509 | 237087.403 | 17.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4668275 | 12.70302 | 102456.797 | 98.60 | | ^3B2u | 2 | 0.9647879 | 26.25322 | 211746.474 | 98.95 | | ^3B2u | 3 | 1.0654844 | 28.99331 | 233846.794 | 13.03 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7433034 | 20.22631 | 163136.238 | 95.90 | | ^1B1g | 2 | 0.7433121 | 20.22655 | 163138.152 | 96.23 | | ^1B1g | 3 | 1.0562932 | 28.74320 | 231829.566 | 0.63 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7292606 | 19.84419 | 160054.198 | 98.86 | | ^3B1g | 2 | 0.7433593 | 20.22784 | 163148.517 | 98.74 | | ^3B1g | 3 | 1.0111115 | 27.51374 | 221913.313 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5308635 | 14.44553 | 116511.072 | 96.10 | | ^1B1u | 2 | 0.5550052 | 15.10246 | 121809.562 | 95.77 | | ^1B1u | 3 | 1.0369384 | 28.21653 | 227581.676 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5026289 | 13.67723 | 110314.294 | 98.89 | | ^3B1u | 2 | 0.5217983 | 14.19885 | 114521.489 | 98.79 | | ^3B1u | 3 | 1.0145203 | 27.60650 | 222661.478 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4741548 | 12.90241 | 104064.946 | 96.05 | | ^1B2g | 2 | 0.6327129 | 17.21699 | 138864.435 | 95.71 | | ^1B2g | 3 | 1.1188647 | 30.44586 | 245562.422 | 61.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4597600 | 12.51071 | 100905.655 | 98.79 | | ^3B2g | 2 | 0.6299332 | 17.14135 | 138254.359 | 98.62 | | ^3B2g | 3 | 1.1065838 | 30.11168 | 242867.076 | 51.00 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4741548 | 12.90241 | 104064.946 | 96.05 | | ^1B3g | 2 | 0.6327129 | 17.21699 | 138864.435 | 95.71 | | ^1B3g | 3 | 1.1188647 | 30.44586 | 245562.422 | 61.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4597600 | 12.51071 | 100905.655 | 98.79 | | ^3B3g | 2 | 0.6299332 | 17.14135 | 138254.359 | 98.62 | | ^3B3g | 3 | 1.1065838 | 30.11168 | 242867.076 | 51.00 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5308571 | 14.44536 | 116509.659 | 96.10 | | ^1Au | 2 | 0.5355237 | 14.57234 | 117533.856 | 96.24 | | ^1Au | 3 | 1.0521057 | 28.62925 | 230910.507 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5218052 | 14.19904 | 114522.999 | 98.79 | | ^3Au | 2 | 0.5368761 | 14.60914 | 117830.680 | 98.71 | | ^3Au | 3 | 1.0707426 | 29.13639 | 235000.830 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8049770526 2 ^1Ag -197.7244943671 3 ^1Ag -197.4778185966 1 ^3Ag -197.8400391153 2 ^3Ag -197.8190222979 3 ^3Ag -197.5298226121 1 ^1B3u -198.0670489221 2 ^1B3u -197.5425344872 3 ^1B3u -197.4680291506 1 ^3B3u -198.0814513315 2 ^3B3u -197.5834909188 3 ^3B3u -197.4827944539 1 ^1B2u -198.0670489221 2 ^1B2u -197.5425344872 3 ^1B2u -197.4680291506 1 ^3B2u -198.0814513315 2 ^3B2u -197.5834909188 3 ^3B2u -197.4827944539 1 ^1B1g -197.8049754529 2 ^1B1g -197.8049667317 3 ^1B1g -197.4919856213 1 ^3B1g -197.8190182603 2 ^3B1g -197.8049195072 3 ^3B1g -197.5371673924 1 ^1B1u -198.0174153452 2 ^1B1u -197.9932736445 3 ^1B1u -197.5113404298 1 ^3B1u -198.0456499438 2 ^3B1u -198.0264805519 3 ^3B1u -197.5337585034 1 ^1B2g -198.0741240649 2 ^1B2g -197.9155659258 3 ^1B2g -197.4294141206 1 ^3B2g -198.0885188569 2 ^3B2g -197.9183456377 3 ^3B2g -197.4416950240 1 ^1B3g -198.0741240649 2 ^1B3g -197.9155659258 3 ^1B3g -197.4294141206 1 ^3B3g -198.0885188569 2 ^3B3g -197.9183456377 3 ^3B3g -197.4416950240 1 ^1Au -198.0174217801 2 ^1Au -198.0127551968 3 ^1Au -197.4961731614 1 ^3Au -198.0264736714 2 ^3Au -198.0114027661 3 ^3Au -197.4775362776 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 138636.868 34775.430 Date and time (Linux) : Thu Jan 23 05:44:11 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 38 hours 30 minutes 40 seconds Total wall time used in DALTON: 9 hours 39 minutes 37 seconds Date and time (Linux) : Thu Jan 23 05:44:11 2020 Host name : nazare092.cluster