************************************************************************ *************** 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) : Thu Jan 23 20:04:57 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 0.50000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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: N _2 N _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.960630 0.000000 1.000000 0.000000 IC 1.960630 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 257763.57 MHz ( 8.598067 cm-1) @ Nuclear repulsion energy : 49.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.43 seconds Total CPU time used in HERMIT: 2.62 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.348879 -1.433010 -0.191877 Huckel EHT eigenvalues for symmetry : 2 -0.789252 Huckel EHT eigenvalues for symmetry : 3 -0.789252 Huckel EHT eigenvalues for symmetry : 5 -15.543917 -0.747379 -0.012537 Huckel EHT eigenvalues for symmetry : 6 -0.228148 Huckel EHT eigenvalues for symmetry : 7 -0.228148 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:04:57 2020 Host name : nazare053.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 14 @ 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 7 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -100.814299841 8.09D+00 -1.01D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.897457 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.200786310 4.12D+00 -3.39D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.815911 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -104.543804764 5.71D-01 -3.43D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.858428 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.557455707 9.07D-02 -1.37D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863546 @ MULPOP N _1 0.00; N _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -104.558230982 1.70D-02 -7.75D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863787 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -104.558260678 3.75D-03 -2.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863830 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -104.558261456 3.27D-04 -7.78D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863802 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -104.558261467 6.22D-05 -1.07D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863803 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -104.558261467 5.98D-06 -3.68D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863802 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 10 -104.558261467 7.26D-07 -4.97D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -104.558261466966 7.26D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -16.06125280 -1.43311152 -0.59184284 0.28464700 0.39864857 0.80046776 1.09052168 1.14960586 1.96075007 2.52089519 2.80261107 3.08313393 3.23411761 3.70363235 5.51986266 6.18656979 6.73677678 6.78073789 8.15630215 8.24650427 9.16926370 9.93415268 10.35534118 2 B3u -1.13302773 0.28604237 1.10609822 1.19636493 2.50011758 2.69251727 2.92761017 4.74727456 7.19494062 7.59776493 8.54285798 8.63070210 9.58075790 14.00832992 16.52843182 25.91974157 3 B2u -1.13302774 0.28604237 1.10609822 1.19636493 2.50011758 2.69251727 2.92761017 4.74727456 7.19494061 7.59776493 8.54285798 8.63070210 9.58075790 14.00832992 16.52843182 25.91974157 4 B1g 0.80046776 2.52089519 3.23411761 6.73677678 6.78073789 8.24650427 9.93415268 11.76956105 5 B1u -15.52756088 -0.54798333 0.27145901 0.62797477 1.02870191 1.15859850 1.43778939 2.24688332 2.68695568 2.78611907 3.58458467 4.19554415 4.61120411 5.04074425 6.97968894 7.88196998 7.94491967 8.14130096 8.15656800 10.24681907 10.87252949 14.05455249 6 B2g 0.34615617 0.79408835 1.51162814 2.49840094 3.17157404 3.23971998 3.99125172 5.84367933 7.89829544 8.37477696 9.66720052 11.51223978 11.86433581 14.54812693 20.33238682 30.79912271 7 B3g 0.34615617 0.79408835 1.51162813 2.49840094 3.17157404 3.23971998 3.99125172 5.84367933 7.89829544 8.37477696 9.66720051 11.51223978 11.86433581 14.54812692 20.33238682 30.79912270 8 Au 1.15859850 2.78611907 5.04074425 7.94491967 8.15656800 10.24681907 14.81470236 18.50157512 E(LUMO) : 0.27145901 au (symmetry 5) - E(HOMO) : -0.54798333 au (symmetry 5) ------------------------------------------ gap : 0.81944234 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.615 0.325 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -104.558261466966 @ Nuclear repulsion: 49.000000000000 @ Electronic energy: -153.558261466966 @ Final gradient norm: 0.000000725760 Date and time (Linux) : Thu Jan 23 20:04:58 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7047 -0.0122 -0.0044 0.0377 -0.0260 0.0000 -0.0359 2 N :s 0.0722 1.0389 -0.2819 0.0173 0.0480 -0.0000 -0.2645 3 N :s 0.0293 -0.0977 0.0717 -0.1829 1.1102 -0.0000 2.6061 4 N :s -0.0256 -0.3273 0.2966 2.0188 1.8178 0.0000 8.2398 5 N :s -0.0164 -0.2545 0.3368 2.9168 -1.3581 0.0000 0.2213 6 N :pz -0.1315 -0.5735 1.2135 -0.3405 -0.2126 -0.0000 0.6191 7 N :pz 0.0786 0.0419 -0.1186 -0.2366 -0.2718 -0.0000 -1.6628 8 N :pz 0.0276 0.3141 -0.3473 2.9234 4.0919 0.0000 16.4316 9 N :pz 0.0317 0.1379 -0.1449 0.9571 3.8171 0.0000 3.7510 10 N :dxx -0.0067 0.0018 0.0088 -0.0150 0.0120 0.0937 0.0234 11 N :dyy -0.0067 0.0018 0.0088 -0.0150 0.0120 -0.0937 0.0234 12 N :dzz 0.0136 0.0038 -0.0221 0.0385 0.0030 0.0000 0.0519 13 N :dxx 0.0074 0.0023 -0.0110 -0.2046 0.0494 -0.4354 -0.2069 14 N :dyy 0.0074 0.0023 -0.0110 -0.2046 0.0494 0.4354 -0.2069 15 N :dzz -0.0806 0.0169 0.0772 -0.9595 -0.1049 -0.0000 -1.9469 16 N :dxx -0.0024 0.0052 -0.0093 -0.4761 0.5147 0.3044 0.4539 17 N :dyy -0.0024 0.0052 -0.0093 -0.4761 0.5147 -0.3044 0.4539 18 N :dzz -0.0005 -0.0055 -0.0086 -1.3288 -0.7992 -0.0000 -4.1538 19 N :fxxz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 -0.0043 -0.0124 20 N :fyyz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 0.0043 -0.0124 21 N :fzzz -0.0000 -0.0026 0.0000 0.0606 -0.0001 0.0000 0.0979 22 N :fxxz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 -0.0113 -0.8705 23 N :fyyz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 0.0113 -0.8705 24 N :fzzz 0.0083 -0.0121 0.0032 -0.0111 -0.0838 -0.0000 -0.4228 25 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 0.0409 0.0141 26 N :g500 -0.0021 0.0005 0.0025 -0.0032 0.0131 0.0000 0.0283 27 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 0.0514 0.0972 28 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 -0.0409 0.0141 29 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 -0.0514 0.0972 30 N :g500 0.0066 -0.0009 -0.0078 0.0375 -0.0062 0.0000 0.0480 Orbital 8 9 10 11 12 13 1 N :s 0.0994 -0.2080 0.0000 0.0459 -0.2775 0.0000 2 N :s 0.8406 -0.7203 0.0000 -0.5193 -0.9511 0.0000 3 N :s -1.5990 5.7811 -0.0000 -3.0642 1.8247 -0.0000 4 N :s 4.8030 16.2090 0.0000 14.5070 1.8138 -0.0000 5 N :s 3.7512 -0.0255 0.0000 3.3714 -0.7554 0.0000 6 N :pz 0.2348 -0.6065 0.0000 0.2559 0.6468 -0.0000 7 N :pz -0.5350 -5.8871 0.0000 -2.7181 -3.9911 0.0000 8 N :pz 2.9640 44.0285 -0.0000 11.9961 17.2353 -0.0000 9 N :pz -1.1517 3.0451 -0.0000 -0.9725 -0.6982 0.0000 10 N :dxx -0.0326 0.0426 0.2010 -0.0620 0.0743 -0.0396 11 N :dyy -0.0326 0.0426 -0.2010 -0.0620 0.0743 0.0396 12 N :dzz 0.0826 0.3295 -0.0000 0.2590 0.2008 -0.0000 13 N :dxx -0.5138 -0.4633 -1.3902 -1.1607 0.1538 0.5133 14 N :dyy -0.5138 -0.4633 1.3902 -1.1607 0.1538 -0.5133 15 N :dzz -1.9900 -5.5974 -0.0000 -5.4733 -1.6189 0.0000 16 N :dxx -1.3391 0.6743 0.2720 -1.4987 0.4346 -0.0824 17 N :dyy -1.3391 0.6743 -0.2720 -1.4987 0.4346 0.0824 18 N :dzz -1.5936 -7.1774 -0.0000 -2.5053 -0.8761 0.0000 19 N :fxxz 0.0184 -0.0664 -0.0058 0.0126 -0.0934 -0.0370 20 N :fyyz 0.0184 -0.0664 0.0058 0.0126 -0.0934 0.0370 21 N :fzzz 0.1325 0.2531 0.0000 0.3228 0.0233 0.0000 22 N :fxxz -0.1311 -2.7831 0.0374 -0.8942 -1.4939 0.5633 23 N :fyyz -0.1311 -2.7831 -0.0374 -0.8942 -1.4939 -0.5633 24 N :fzzz -0.0399 -1.9460 0.0000 -0.7380 -1.7566 0.0000 25 N :g500 -0.0092 0.0266 0.1073 -0.0204 0.0141 -0.0135 26 N :g500 -0.0185 0.0533 -0.0000 -0.0407 0.0283 -0.0000 27 N :g500 0.1125 0.3127 0.1373 0.3081 0.1129 -0.0816 28 N :g500 -0.0092 0.0266 -0.1073 -0.0204 0.0141 0.0135 29 N :g500 0.1125 0.3127 -0.1373 0.3081 0.1129 0.0816 30 N :g500 0.0869 0.2169 0.0000 0.2530 0.1219 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.9628 -0.2322 0.5639 -0.3652 -0.0000 0.0696 0.5879 2 N :px -0.0565 0.5481 1.1136 -1.6447 0.0000 0.4144 -2.4350 3 N :px -0.3153 -2.2702 -6.3231 3.7703 0.0000 4.5902 6.7063 4 N :px -0.2060 0.9635 0.7203 -0.2250 -0.0000 -0.4645 -0.5827 5 N :dxz -0.0533 0.0015 -0.0948 -0.0027 0.0000 0.0153 -0.0241 6 N :dxz 0.0716 0.0615 0.2472 -0.0814 -0.0000 -0.1692 -0.1835 7 N :dxz -0.0168 -0.0435 -1.1214 -1.8936 0.0000 1.8234 -1.1036 8 N :fxxx -0.0014 0.0154 0.0349 -0.0165 0.0128 -0.0501 -0.0590 9 N :fxyy -0.0014 0.0154 0.0349 -0.0165 -0.0383 -0.0501 -0.0590 10 N :fxzz 0.0067 0.0046 0.0341 0.0290 -0.0000 -0.1312 0.0039 11 N :fxxx 0.0079 0.2484 0.6003 -0.5586 -0.1167 -0.3738 -1.1243 12 N :fxyy 0.0079 0.2484 0.6003 -0.5586 0.3500 -0.3738 -1.1243 13 N :fxzz 0.0043 0.2593 0.8675 -0.0646 -0.0000 -1.6389 -0.3243 14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 0.0336 -0.0000 15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 0.0336 -0.0000 16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 0.0000 0.1458 -0.0693 Orbital 8 9 10 11 1 N :px 0.0320 -2.7823 0.0000 1.9306 2 N :px 2.2117 2.5916 -0.0000 1.1941 3 N :px 1.5210 5.9345 -0.0000 -1.9576 4 N :px -0.1614 0.3844 -0.0000 -0.4529 5 N :dxz 0.1438 0.2622 -0.0000 0.0214 6 N :dxz 0.9804 -0.2415 0.0000 -0.2051 7 N :dxz 1.4236 0.5676 -0.0000 0.8542 8 N :fxxx -0.0211 -0.0836 0.0549 -0.1655 9 N :fxyy -0.0211 -0.0836 -0.1647 -0.1655 10 N :fxzz -0.1767 -0.4513 0.0000 -0.0024 11 N :fxxx 0.0347 -0.6223 -0.0424 0.3065 12 N :fxyy 0.0347 -0.6223 0.1271 0.3065 13 N :fxzz -1.6233 -1.2430 0.0000 -0.5785 14 N :g500 0.0799 -0.0188 -0.1084 0.0097 15 N :g500 0.0799 -0.0188 0.3251 0.0097 16 N :g500 0.2205 0.3971 -0.0000 0.3643 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.9628 -0.2322 0.5639 -0.3652 -0.0000 -0.0696 0.5879 2 N :py -0.0565 0.5481 1.1136 -1.6447 -0.0000 -0.4144 -2.4350 3 N :py -0.3153 -2.2702 -6.3231 3.7703 -0.0000 -4.5902 6.7063 4 N :py -0.2060 0.9635 0.7203 -0.2250 0.0000 0.4645 -0.5827 5 N :dyz -0.0533 0.0015 -0.0948 -0.0027 -0.0000 -0.0153 -0.0241 6 N :dyz 0.0716 0.0615 0.2472 -0.0814 0.0000 0.1692 -0.1835 7 N :dyz -0.0168 -0.0435 -1.1214 -1.8936 -0.0000 -1.8234 -1.1036 8 N :fxxy -0.0014 0.0154 0.0349 -0.0165 -0.0383 0.0501 -0.0590 9 N :fyyy -0.0014 0.0154 0.0349 -0.0165 0.0128 0.0501 -0.0590 10 N :fyzz 0.0067 0.0046 0.0341 0.0290 0.0000 0.1312 0.0039 11 N :fxxy 0.0079 0.2484 0.6003 -0.5586 0.3500 0.3738 -1.1243 12 N :fyyy 0.0079 0.2484 0.6003 -0.5586 -0.1167 0.3738 -1.1243 13 N :fyzz 0.0043 0.2593 0.8675 -0.0646 0.0000 1.6389 -0.3243 14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 -0.0336 -0.0000 15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 -0.0336 -0.0000 16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 -0.0000 -0.1458 -0.0693 Orbital 8 9 10 11 1 N :py 0.0320 -2.7823 0.0000 1.9306 2 N :py 2.2117 2.5916 0.0000 1.1941 3 N :py 1.5210 5.9345 -0.0000 -1.9576 4 N :py -0.1614 0.3844 -0.0000 -0.4529 5 N :dyz 0.1438 0.2622 -0.0000 0.0214 6 N :dyz 0.9804 -0.2415 0.0000 -0.2051 7 N :dyz 1.4236 0.5676 0.0000 0.8542 8 N :fxxy -0.0211 -0.0836 -0.1647 -0.1655 9 N :fyyy -0.0211 -0.0836 0.0549 -0.1655 10 N :fyzz -0.1767 -0.4513 0.0000 -0.0024 11 N :fxxy 0.0347 -0.6223 0.1271 0.3065 12 N :fyyy 0.0347 -0.6223 -0.0424 0.3065 13 N :fyzz -1.6233 -1.2430 -0.0000 -0.5785 14 N :g500 0.0799 -0.0188 0.3251 0.0097 15 N :g500 0.0799 -0.0188 -0.1084 0.0097 16 N :g500 0.2205 0.3971 0.0000 0.3643 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1874 -0.4020 -0.0791 -0.0000 2.0098 -0.2047 -1.5419 2 N :dxy -0.8707 2.7805 1.0267 0.0000 -9.4356 -0.5557 10.4463 3 N :dxy 0.6087 -0.5440 -0.1647 -0.0000 0.7015 0.0373 -0.5122 4 N :fxyz -0.0086 0.0116 -0.0740 0.0000 -0.1455 0.5563 0.0491 5 N :fxyz -0.0226 -0.0749 1.1266 0.0000 -0.2699 -0.8366 -0.1083 6 N :g500 0.0818 -0.2145 -0.0270 -0.1672 0.9069 -0.0502 -1.1970 7 N :g500 0.0818 -0.2145 -0.0270 0.1672 0.9069 -0.0502 -1.1970 8 N :g500 0.1028 -0.2747 -0.1633 -0.0000 1.3379 0.5789 -1.1086 Orbital 8 1 N :dxy 1.6980 2 N :dxy -4.1396 3 N :dxy 0.2449 4 N :fxyz 0.4802 5 N :fxyz 0.3739 6 N :g500 0.5591 7 N :g500 0.5591 8 N :g500 -0.2574 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7138 -0.0011 0.0196 -0.0805 -0.0965 0.0000 0.0982 2 N :s -0.0112 0.5416 0.2698 -0.5051 -0.1054 0.0000 0.1560 3 N :s 0.0040 -0.0321 1.3566 -10.0800 -11.8556 0.0000 13.1355 4 N :s -0.0216 -0.2772 17.8234 -65.0496-105.8789 0.0000 48.4812 5 N :s -0.0207 -1.1423 69.7155 159.8367 -15.6681 0.0000-158.3191 6 N :pz -0.0472 0.4038 0.1985 -0.1384 0.0599 -0.0000 -0.3314 7 N :pz 0.0374 0.0695 -2.7651 -3.8254 5.0225 -0.0000 9.1118 8 N :pz 0.0073 -0.0288 -3.8769 38.6137 41.8741 -0.0000 -49.1542 9 N :pz 0.0146 0.2173 -12.3609 -23.2763 4.0931 -0.0000 21.8280 10 N :dxx -0.0022 0.0010 0.0068 0.0558 0.0275 -0.0252 -0.0896 11 N :dyy -0.0022 0.0010 0.0068 0.0558 0.0275 0.0252 -0.0896 12 N :dzz 0.0027 0.0007 -0.0241 0.0103 0.0652 -0.0000 -0.0072 13 N :dxx 0.0005 0.0154 -0.4314 -0.9043 0.5392 -0.3751 1.8621 14 N :dyy 0.0005 0.0154 -0.4314 -0.9043 0.5392 0.3751 1.8621 15 N :dzz -0.0143 -0.0022 0.6701 -1.1882 -2.8220 0.0000 0.9698 16 N :dxx 0.0035 0.0611 -1.8854 -8.1754 -1.1376 -1.4336 12.3298 17 N :dyy 0.0035 0.0611 -1.8854 -8.1754 -1.1376 1.4336 12.3298 18 N :dzz 0.0032 0.0396 -0.8291 -9.7473 -5.6631 0.0000 12.2226 19 N :fxxz -0.0006 -0.0007 0.0392 0.0308 -0.0860 0.0487 -0.0910 20 N :fyyz -0.0006 -0.0007 0.0392 0.0308 -0.0860 -0.0487 -0.0910 21 N :fzzz -0.0011 0.0001 0.0044 -0.0053 -0.0158 0.0000 0.0050 22 N :fxxz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 0.4143 4.5863 23 N :fyyz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 -0.4143 4.5863 24 N :fzzz 0.0038 0.0175 -0.4651 -2.6057 -0.6654 -0.0000 4.4935 25 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 -0.0023 -0.0828 26 N :g500 -0.0008 -0.0006 0.0324 0.0863 -0.0240 0.0000 -0.1656 27 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 -0.0447 0.0672 28 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 0.0023 -0.0828 29 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 0.0447 0.0672 30 N :g500 0.0011 0.0006 -0.0504 -0.0483 0.1016 -0.0000 0.1238 Orbital 8 9 10 11 12 1 N :s -0.1930 -0.1779 -0.0000 -0.1397 0.1560 2 N :s -1.1656 -1.0294 -0.0000 -0.5202 0.1252 3 N :s -18.1215 -19.7079 -0.0000 23.8611 35.1384 4 N :s -178.1421 -15.2817 -0.0000-171.8779 156.4350 5 N :s -21.2870 132.0722 0.0000 -13.1746 42.5812 6 N :pz -0.3846 -0.3926 -0.0000 0.2877 0.5878 7 N :pz 9.1657 -16.1700 -0.0000 -1.9808 -24.5469 8 N :pz 69.0567 65.4221 0.0000 41.7282 -48.8376 9 N :pz 4.5856 -17.0732 -0.0000 1.8032 -6.8240 10 N :dxx 0.0297 0.1538 0.0200 0.0457 -0.0359 11 N :dyy 0.0297 0.1538 -0.0200 0.0457 -0.0359 12 N :dzz 0.1654 -0.0362 -0.0000 0.3548 -0.1101 13 N :dxx 0.9947 -3.0006 1.0171 -0.6948 -3.2475 14 N :dyy 0.9947 -3.0006 -1.0171 -0.6948 -3.2475 15 N :dzz -4.7661 -1.0819 -0.0000 1.4353 9.1991 16 N :dxx -0.6741 -14.7758 1.3578 2.0724 -2.6778 17 N :dyy -0.6741 -14.7758 -1.3578 2.0724 -2.6778 18 N :dzz -6.6438 -14.6446 -0.0000 -0.5173 2.4844 19 N :fxxz -0.1340 0.1429 -0.1360 0.2813 0.3792 20 N :fyyz -0.1340 0.1429 0.1360 0.2813 0.3792 21 N :fzzz -0.0190 -0.0142 -0.0000 0.0236 0.0406 22 N :fxxz -1.0566 -7.6941 -1.1076 3.4758 -0.0999 23 N :fyyz -1.0566 -7.6941 1.1076 3.4758 -0.0999 24 N :fzzz -0.8267 -7.4480 -0.0000 0.5706 -1.1779 25 N :g500 -0.0230 0.1367 -0.0051 0.0630 0.1054 26 N :g500 -0.0460 0.2734 0.0000 0.1259 0.2108 27 N :g500 0.1594 -0.1217 0.1002 0.0485 -0.3155 28 N :g500 -0.0230 0.1367 0.0051 0.0630 0.1054 29 N :g500 0.1594 -0.1217 -0.1002 0.0485 -0.3155 30 N :g500 0.2047 -0.2300 -0.0000 0.2005 -0.4035 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.1189 -0.5150 0.5482 -0.8805 0.0000 0.6502 0.6357 2 N :px 0.9354 1.5914 1.3055 -6.0609 -0.0000 -8.2900 -13.0617 3 N :px 3.9553 8.6537 30.9479 67.6245 -0.0000 1.0232 76.9408 4 N :px 4.1936 4.3416 4.2875 2.5014 -0.0000 -2.4624 0.9208 5 N :dxz 0.0193 0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012 6 N :dxz -1.1462 -2.1661 -4.1921 -3.0794 0.0000 6.2432 2.9697 7 N :dxz -1.4991 -3.2608 -7.6896 -10.6650 0.0000 2.4177 -9.8887 8 N :fxxx -0.0171 -0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522 9 N :fxyy -0.0171 -0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522 10 N :fxzz 0.0562 0.1035 0.1539 -0.0264 -0.0000 -0.3701 -0.4349 11 N :fxxx -0.0100 -0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006 12 N :fxyy -0.0100 -0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006 13 N :fxzz 0.1748 0.2764 -0.2405 -3.0683 -0.0000 -2.4891 -4.9495 14 N :g500 0.0583 0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946 15 N :g500 0.0583 0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946 16 N :g500 0.0377 0.0598 0.0769 -0.1163 -0.0000 -0.2242 -0.4574 Orbital 8 9 10 1 N :px -1.2046 0.0000 2.1416 2 N :px -22.8315 -0.0000 -7.2350 3 N :px 22.5085 -0.0000 -23.1795 4 N :px -1.4073 -0.0000 -1.5470 5 N :dxz -0.3300 -0.0000 0.0026 6 N :dxz 19.3398 0.0000 9.2989 7 N :dxz 0.1033 0.0000 3.7330 8 N :fxxx 0.2309 -0.0144 0.1784 9 N :fxyy 0.2309 0.0433 0.1784 10 N :fxzz -1.0797 -0.0000 -0.2976 11 N :fxxx -3.5681 -0.2581 1.3183 12 N :fxyy -3.5681 0.7743 1.3183 13 N :fxzz -5.0894 -0.0000 -0.1923 14 N :g500 -1.1936 0.2564 -0.7681 15 N :g500 -1.1936 -0.7692 -0.7681 16 N :g500 -0.7869 -0.0000 -0.1192 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.1189 0.5150 0.5482 -0.8805 -0.0000 0.6502 0.6357 2 N :py 0.9354 -1.5914 1.3055 -6.0609 0.0000 -8.2900 -13.0617 3 N :py 3.9553 -8.6537 30.9479 67.6245 0.0000 1.0232 76.9408 4 N :py 4.1936 -4.3416 4.2875 2.5014 0.0000 -2.4624 0.9208 5 N :dyz 0.0193 -0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012 6 N :dyz -1.1462 2.1661 -4.1921 -3.0794 -0.0000 6.2432 2.9697 7 N :dyz -1.4991 3.2608 -7.6896 -10.6650 -0.0000 2.4177 -9.8887 8 N :fxxy -0.0171 0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522 9 N :fyyy -0.0171 0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522 10 N :fyzz 0.0562 -0.1035 0.1539 -0.0264 0.0000 -0.3701 -0.4349 11 N :fxxy -0.0100 0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006 12 N :fyyy -0.0100 0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006 13 N :fyzz 0.1748 -0.2764 -0.2405 -3.0683 0.0000 -2.4891 -4.9495 14 N :g500 0.0583 -0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946 15 N :g500 0.0583 -0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946 16 N :g500 0.0377 -0.0598 0.0769 -0.1163 0.0000 -0.2242 -0.4574 Orbital 8 9 10 1 N :py -1.2046 -0.0000 2.1416 2 N :py -22.8315 0.0000 -7.2350 3 N :py 22.5085 0.0000 -23.1795 4 N :py -1.4073 0.0000 -1.5470 5 N :dyz -0.3300 0.0000 0.0026 6 N :dyz 19.3398 -0.0000 9.2989 7 N :dyz 0.1033 -0.0000 3.7330 8 N :fxxy 0.2309 0.0433 0.1784 9 N :fyyy 0.2309 -0.0144 0.1784 10 N :fyzz -1.0797 0.0000 -0.2976 11 N :fxxy -3.5681 0.7743 1.3183 12 N :fyyy -3.5681 -0.2581 1.3183 13 N :fyzz -5.0894 0.0000 -0.1923 14 N :g500 -1.1936 -0.7692 -0.7681 15 N :g500 -1.1936 0.2564 -0.7681 16 N :g500 -0.7869 0.0000 -0.1192 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.0504 0.0400 0.1842 -0.0913 0.0000 0.0141 1.1677 2 N :dxy 0.7502 2.0342 3.8519 6.9443 -0.0000 -0.0867 -21.4855 3 N :dxy 2.8672 2.7157 1.8348 1.3228 -0.0000 0.9347 -1.0930 4 N :fxyz -0.0975 -0.2721 -0.3927 -0.7960 0.0000 -0.8665 3.5767 5 N :fxyz -0.8286 -2.2153 -2.5168 -2.1349 0.0000 -1.3833 3.4319 6 N :g500 0.0046 -0.0101 0.0496 -0.4070 0.2858 0.3675 1.5546 7 N :g500 0.0046 -0.0101 0.0496 -0.4070 -0.2858 0.3675 1.5546 8 N :g500 0.0894 0.2004 0.2899 0.5835 -0.0000 0.6615 0.2784 Orbital 8 1 N :dxy -5.1943 2 N :dxy 28.1049 3 N :dxy -0.0867 4 N :fxyz -0.3065 5 N :fxyz -2.3131 6 N :g500 -2.5819 7 N :g500 -2.5819 8 N :g500 -2.2602 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Thu Jan 23 20:04:58 2020 Host name : nazare053.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -104.9852601633846234 Iter. 1: Coupled cluster CC2 energy : -104.9852548093877118 Iter. 2: Coupled cluster CC2 energy : -104.9864878584746322 Iter. 3: Coupled cluster CC2 energy : -104.9865914352379548 Iter. 4: Coupled cluster CC2 energy : -104.9865593314605974 Iter. 5: Coupled cluster CC2 energy : -104.9865577907285399 Iter. 6: Coupled cluster CC2 energy : -104.9865599418073856 Iter. 7: Coupled cluster CC2 energy : -104.9865599291067184 Iter. 8: Coupled cluster CC2 energy : -104.9865598522925438 Iter. 9: Coupled cluster CC2 energy : -104.9865598609177795 CC2 energy converged to within 0.10D-07 is -104.986559860918 Final 2-norm of the CC vector function: 6.32777781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5582614670 Total MP2 energy: -104.9852601634 Total CC2 energy: -104.9865598609 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5430986813 14.7784668803 2 0.5678252753 15.4513117299 3 0.6626503290 18.0316326989 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.443461179635733 @@ 1 2 -104.418734585632578 @@ 1 3 -104.323909531933282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9660 % Double Excitation Contribution : 4.0340 % ||T1||/||T2|| : 4.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.949075 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.082554 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.049331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8713 % Double Excitation Contribution : 3.1287 % ||T1||/||T2|| : 5.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.959311 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.082403 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.064443 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1817 % Double Excitation Contribution : 4.8183 % ||T1||/||T2|| : 4.4446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.102070 | | 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.047668 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.064643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043901 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4780432990 13.0082198788 2 0.5524282796 15.0323381641 3 0.6501798042 17.6922924584 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.508516561893103 @@ 1 2 -104.434131581338107 @@ 1 3 -104.336380056691198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2340 % Double Excitation Contribution (+/-): 0.2605 % / 0.5055 % ||T1||/||T2|| : 11.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.822407 | | 5 5 | 1 2 | 140 | | -0.527435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.018053 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.020998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7720 % Double Excitation Contribution (+/-): 0.3301 % / 0.8979 % ||T1||/||T2|| : 8.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.520519 | | 1 1 | 2 3 | 56 | | -0.262151 | | 5 5 | 1 2 | 140 | | 0.796345 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.044183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.3873 % / 1.0640 % ||T1||/||T2|| : 8.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944595 | | 5 5 | 1 2 | 140 | | 0.241249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039804 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 98 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5235881684 14.2475588188 2 0.6046053128 16.4521474624 3 0.9763003109 26.5664828639 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.462971692494378 @@ 2 2 -104.381954548103081 @@ 2 3 -104.010259550027456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5179 % Double Excitation Contribution : 4.4821 % ||T1||/||T2|| : 4.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.100532 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.059749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9237 % Double Excitation Contribution : 3.0763 % ||T1||/||T2|| : 5.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.968576 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.060233 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.044099 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.062811 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.035584 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.043751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1989 % Double Excitation Contribution : 2.8011 % ||T1||/||T2|| : 5.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 2 | 98 | | 0.957389 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.053320 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.041326 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.042794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.033473 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 98 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054022299 13.7526942587 2 0.5633208219 15.3287393181 3 0.8993255430 24.4718928797 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.481157631006781 @@ 2 2 -104.423239039020970 @@ 2 3 -104.087234317945018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8961 % Double Excitation Contribution (+/-): 0.2823 % / 0.8215 % ||T1||/||T2|| : 9.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.892081 | | 6 5 | 1 2 | 97 | | 0.406324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033410 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.2483 % / 0.7018 % ||T1||/||T2|| : 10.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.405954 | | 6 5 | 1 2 | 97 | | 0.863381 | | 6 5 | 2 2 | 98 | | -0.268831 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2109 % Double Excitation Contribution (+/-): 0.1955 % / 0.5937 % ||T1||/||T2|| : 11.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.286603 | | 6 5 | 2 2 | 98 | | 0.931157 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.026613 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.018090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017767 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 98 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5235881682 14.2475588122 2 0.6046053128 16.4521474613 3 0.9763003109 26.5664828633 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.462971692736389 @@ 3 2 -104.381954548142943 @@ 3 3 -104.010259550049454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5179 % Double Excitation Contribution : 4.4821 % ||T1||/||T2|| : 4.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.100532 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.059749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9237 % Double Excitation Contribution : 3.0763 % ||T1||/||T2|| : 5.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.968576 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.060233 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.044099 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.062811 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.035584 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.043751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1989 % Double Excitation Contribution : 2.8011 % ||T1||/||T2|| : 5.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 2 | 98 | | 0.957389 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.053320 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.041326 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.042794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.033473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 98 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054022299 13.7526942571 2 0.5633208218 15.3287393163 3 0.8993255429 24.4718928788 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.481157631064661 @@ 3 2 -104.423239039085601 @@ 3 3 -104.087234317976041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8961 % Double Excitation Contribution (+/-): 0.2823 % / 0.8215 % ||T1||/||T2|| : 9.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.892081 | | 7 5 | 1 2 | 97 | | 0.406324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033410 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.2483 % / 0.7018 % ||T1||/||T2|| : 10.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.405954 | | 7 5 | 1 2 | 97 | | 0.863381 | | 7 5 | 2 2 | 98 | | 0.268831 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2109 % Double Excitation Contribution (+/-): 0.1955 % / 0.5937 % ||T1||/||T2|| : 11.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.286603 | | 7 5 | 2 2 | 98 | | 0.931157 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.026613 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.018090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017767 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9297034432 25.2985175934 2 1.0423148891 28.3628309160 3 1.0468685961 28.4867435850 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.056856417750197 @@ 4 2 -103.944244971783064 @@ 4 3 -103.939691264849500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3404 % Double Excitation Contribution : 3.6596 % ||T1||/||T2|| : 5.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.974872 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.069665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9149 % Double Excitation Contribution : 4.0851 % ||T1||/||T2|| : 4.8455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.687887 | | 3 2 | 1 1 | 25 | | 0.687887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.054952 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.041605 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041605 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.054952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9690 % Double Excitation Contribution : 4.0310 % ||T1||/||T2|| : 4.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.688585 | | 3 2 | 1 1 | 25 | | -0.688585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.055215 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.041784 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041784 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.055215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9239280425 25.1413609479 2 1.0362056480 28.1965900093 3 1.0476311905 28.5074948343 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.062631818377909 @@ 4 2 -103.950354212880399 @@ 4 3 -103.938928670445833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9316 % Double Excitation Contribution (+/-): 0.2657 % / 0.8026 % ||T1||/||T2|| : 9.6229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.984988 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5358 % Double Excitation Contribution (+/-): 0.4954 % / 0.9688 % ||T1||/||T2|| : 8.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693889 | | 3 2 | 1 1 | 25 | | 0.693889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027571 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.5167 % / 1.0301 % ||T1||/||T2|| : 7.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697527 | | 3 2 | 1 1 | 25 | | -0.697527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.027989 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024874 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5255126022 14.2999253251 2 0.5548551648 15.0983770693 3 0.6618102479 18.0087729302 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.461047258737281 @@ 5 2 -104.431704696153176 @@ 5 3 -104.324749612999597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3486 % Double Excitation Contribution : 3.6514 % ||T1||/||T2|| : 5.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.837432 | | 5 1 | 1 3 | 57 | | -0.497871 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.068640 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.051421 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.061754 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.083038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5198 % Double Excitation Contribution : 4.4802 % ||T1||/||T2|| : 4.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.497764 | | 1 5 | 2 2 | 145 | | -0.227821 | | 5 1 | 1 3 | 57 | | 0.801889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067104 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.081866 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.050550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7223 % Double Excitation Contribution : 3.2777 % ||T1||/||T2|| : 5.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.952939 | | 5 1 | 1 3 | 57 | | 0.197195 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.076916 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.043569 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.064608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036209 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4797294818 13.0541032460 2 0.5543553604 15.0847767007 3 0.6515138161 17.7285927670 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.506830379123485 @@ 5 2 -104.432204500516320 @@ 5 3 -104.335046044855616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3951 % Double Excitation Contribution (+/-): 0.1578 % / 0.4471 % ||T1||/||T2|| : 12.8187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.826613 | | 5 1 | 1 3 | 57 | | -0.523812 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003296 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | -0.003798 | | 5 1 1 1 | 2 2 3 2 | 58 29 | (+) 4818 | 0.003239 | | 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004864 | | 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004494 | | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003312 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005522 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005579 | | 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004017 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013028 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.006792 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.012651 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.005278 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.006640 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009501 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005181 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007220 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006007 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007549 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004791 | | 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004386 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009501 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007549 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004791 | | 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004386 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.006301 | | 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004644 | | 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003412 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003296 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | -0.003798 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.010451 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.004854 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.009459 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006059 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009504 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.007578 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003659 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005094 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | 0.003341 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004049 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003236 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004723 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003459 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (+) 14223 | -0.003323 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006216 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.004501 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003272 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005643 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007246 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010818 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005780 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.007184 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003199 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003933 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (+) 16895 | 0.003323 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006216 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004723 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.004501 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003459 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.003272 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.005643 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007246 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.010818 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005780 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.007184 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003199 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003933 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.007815 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.004335 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004299 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.009754 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.011572 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008379 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009379 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005621 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006620 | | 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003164 | | 6 5 2 5 | 13 6 1 2 | 97 145 | (-) 24577 | 0.003466 | | 7 5 3 5 | 10 2 1 2 | 110 141 | (-) 23910 | -0.003311 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.004781 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005522 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.009320 | | 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.006703 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.007941 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.007815 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.004335 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004299 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006328 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.004029 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009353 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.010675 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005909 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.004349 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.003342 | | 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | 0.003250 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009210 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.007432 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004010 | | 5 1 2 2 | 6 3 1 1 | 54 48 | (+) 33802 | 0.003558 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004958 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005766 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.004551 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007493 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006210 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003450 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.003450 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.004349 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009210 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007432 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004010 | | 7 1 1 3 | 6 3 3 1 | 38 56 | (+) 47466 | 0.003558 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.003342 | | 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | 0.003250 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004958 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.005766 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.004551 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.003450 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007493 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006210 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.003111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5652 % Double Excitation Contribution (+/-): 0.3717 % / 1.0631 % ||T1||/||T2|| : 8.2883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.532822 | | 1 5 | 2 2 | 145 | | -0.256110 | | 5 1 | 1 3 | 57 | | 0.788983 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044114 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0188 % Double Excitation Contribution (+/-): 0.2373 % / 0.7439 % ||T1||/||T2|| : 10.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.952811 | | 5 1 | 1 3 | 57 | | 0.229917 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.036002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019811 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5183136744 14.1040325351 2 0.5825930808 15.8531641606 3 0.9273681963 25.2349722927 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.468246186527011 @@ 6 2 -104.403966780084517 @@ 6 3 -104.059191664651635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9124 % Double Excitation Contribution : 3.0876 % ||T1||/||T2|| : 5.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.940192 | | 6 1 | 1 3 | 33 | | 0.275282 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049935 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.050686 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.037499 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.064397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8095 % Double Excitation Contribution : 4.1905 % ||T1||/||T2|| : 4.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.279828 | | 6 1 | 1 3 | 33 | | 0.908765 | | 6 1 | 2 3 | 34 | | -0.211994 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.085434 | | 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.042812 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4466 % Double Excitation Contribution : 3.5534 % ||T1||/||T2|| : 5.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.207318 | | 6 1 | 2 3 | 34 | | 0.936347 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.059125 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042551 | | 2 1 5 1 | 10 22 1 2 | 94 49 | 24606 | -0.043878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037701 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5093924271 13.8612730482 2 0.5667944322 15.4232610625 3 0.8944921109 24.3403685022 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.477167433789859 @@ 6 2 -104.419765428722414 @@ 6 3 -104.092067750029074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2310 % Double Excitation Contribution (+/-): 0.1800 % / 0.5890 % ||T1||/||T2|| : 11.3592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.891627 | | 6 1 | 1 3 | 33 | | 0.415179 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.020869 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7493 % Double Excitation Contribution (+/-): 0.3239 % / 0.9268 % ||T1||/||T2|| : 8.8857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.428625 | | 6 1 | 1 3 | 33 | | 0.849367 | | 6 1 | 2 3 | 34 | | -0.269654 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.033312 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.025666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.3031 % / 0.8855 % ||T1||/||T2|| : 9.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.284352 | | 6 1 | 2 3 | 34 | | 0.927797 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.025510 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.023988 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.027642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021805 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5183136743 14.1040325328 2 0.5825930807 15.8531641576 3 0.9273681962 25.2349722897 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.468246186611168 @@ 7 2 -104.403966780195830 @@ 7 3 -104.059191664763304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9124 % Double Excitation Contribution : 3.0876 % ||T1||/||T2|| : 5.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.940192 | | 7 1 | 1 3 | 33 | | 0.275282 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049935 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.050686 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.037499 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.064397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8095 % Double Excitation Contribution : 4.1905 % ||T1||/||T2|| : 4.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.279828 | | 7 1 | 1 3 | 33 | | 0.908765 | | 7 1 | 2 3 | 34 | | 0.211994 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.085434 | | 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.042812 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4466 % Double Excitation Contribution : 3.5534 % ||T1||/||T2|| : 5.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.207318 | | 7 1 | 2 3 | 34 | | 0.936347 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.059125 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.042551 | | 3 1 5 1 | 10 22 1 2 | 94 49 | 32586 | -0.043878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037701 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5093924271 13.8612730469 2 0.5667944321 15.4232610608 3 0.8944921108 24.3403685009 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.477167433839284 @@ 7 2 -104.419765428786604 @@ 7 3 -104.092067750076396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2310 % Double Excitation Contribution (+/-): 0.1800 % / 0.5890 % ||T1||/||T2|| : 11.3592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.891627 | | 7 1 | 1 3 | 33 | | 0.415179 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.020869 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7493 % Double Excitation Contribution (+/-): 0.3239 % / 0.9268 % ||T1||/||T2|| : 8.8857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.428625 | | 7 1 | 1 3 | 33 | | 0.849367 | | 7 1 | 2 3 | 34 | | 0.269654 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.033312 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.025666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.3031 % / 0.8855 % ||T1||/||T2|| : 9.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.284352 | | 7 1 | 2 3 | 34 | | 0.927797 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.025510 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023988 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.027642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021805 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9374725816 25.5099266035 2 1.0962516884 29.8305258847 3 1.0982111943 29.8838467505 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.049087279343794 @@ 8 2 -103.890308172488531 @@ 8 3 -103.888348666665763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4650 % Double Excitation Contribution : 2.5350 % ||T1||/||T2|| : 6.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.984146 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.031991 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.031991 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.038062 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.044630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0125 % Double Excitation Contribution : 3.9875 % ||T1||/||T2|| : 4.9070 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 | 41 | | 0.668642 | | 7 2 | 1 1 | 25 | | 0.668642 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050969 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1705 % Double Excitation Contribution : 3.8295 % ||T1||/||T2|| : 5.0113 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 | 41 | | 0.667161 | | 7 2 | 1 1 | 25 | | -0.667160 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.050727 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.039698 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050727 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.039698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039138 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9235186896 25.1302218869 2 1.0866162089 29.5683311500 3 1.0989258409 29.9032932751 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.063041171351756 @@ 8 2 -103.899943651987812 @@ 8 3 -103.887634020015142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.1423 % / 0.5132 % ||T1||/||T2|| : 12.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.986592 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.021803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6518 % Double Excitation Contribution (+/-): 0.4525 % / 0.8958 % ||T1||/||T2|| : 8.5540 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 | 41 | | 0.663535 | | 6 3 | 2 1 | 42 | | -0.211158 | | 7 2 | 1 1 | 25 | | 0.663535 | | 7 2 | 2 1 | 26 | | 0.211158 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.024685 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.024685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5031 % Double Excitation Contribution (+/-): 0.5003 % / 0.9966 % ||T1||/||T2|| : 8.1119 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 | 41 | | 0.675327 | | 7 2 | 1 1 | 25 | | -0.675327 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025692 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.025692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -104.9865598609177795 Iter. 1: Coupled cluster CCSD energy : -104.9928343418333725 Iter. 2: Coupled cluster CCSD energy : -104.9965057180255883 Iter. 3: Coupled cluster CCSD energy : -104.9965890076011021 Iter. 4: Coupled cluster CCSD energy : -104.9965344157345299 Iter. 5: Coupled cluster CCSD energy : -104.9965409101298235 Iter. 6: Coupled cluster CCSD energy : -104.9965425334992375 Iter. 7: Coupled cluster CCSD energy : -104.9965423712513513 Iter. 8: Coupled cluster CCSD energy : -104.9965423882828333 Iter. 9: Coupled cluster CCSD energy : -104.9965424123037820 Iter. 10: Coupled cluster CCSD energy : -104.9965424129917295 CCSD energy converged to within 0.10D-07 is -104.996542412992 Final 2-norm of the CC vector function: 2.74000419D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5582614670 Total RSTAR energy: -104.9865598609 Total CCSD energy: -104.9965424130 +--------------------------------------------+ ! 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: 59609 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 0.5486432192 14.9293414311 2 0.5696243368 15.5002666847 3 0.6694352598 18.2162600588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.447899193819083 @@ 1 2 -104.426918076165819 @@ 1 3 -104.327107153165514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8144 % Double Excitation Contribution : 4.1856 % ||T1||/||T2|| : 4.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.081106 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.042538 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.052395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3945 % Double Excitation Contribution : 3.6055 % ||T1||/||T2|| : 5.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.958010 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.086332 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.067177 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.047627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.941697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098859 | | 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.053383 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.062097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043789 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.4788759664 13.0308779102 2 0.5561023963 15.1323159647 3 0.6548691819 17.8198969152 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.517666446606853 @@ 1 2 -104.440440016733689 @@ 1 3 -104.341673231118378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2098 % Double Excitation Contribution (+/-): 0.2584 % / 0.5318 % ||T1||/||T2|| : 11.2051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.812095 | | 5 5 | 1 2 | 140 | | -0.541001 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.025698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7413 % Double Excitation Contribution (+/-): 0.2803 % / 0.9784 % ||T1||/||T2|| : 8.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.537306 | | 1 1 | 2 3 | 56 | | -0.272972 | | 5 5 | 1 2 | 140 | | 0.781379 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.046084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5983 % Double Excitation Contribution (+/-): 0.3157 % / 1.0860 % ||T1||/||T2|| : 8.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.940523 | | 5 5 | 1 2 | 140 | | 0.252045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037939 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023678 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.5270640598 14.3421426336 2 0.6052273346 16.4690735357 3 0.9744476968 26.5160706714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.469478353224432 @@ 2 2 -104.391315078408567 @@ 2 3 -104.022094716144551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3612 % Double Excitation Contribution : 4.6388 % ||T1||/||T2|| : 4.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.961577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.097990 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.044288 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.062091 | | 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.043695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3643 % Double Excitation Contribution : 3.6357 % ||T1||/||T2|| : 5.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.963112 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065759 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.049068 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.066543 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1517 % Double Excitation Contribution : 3.8483 % ||T1||/||T2|| : 4.9986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 2 | 98 | | 0.951533 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.073602 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.039856 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.051843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039234 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.5059434942 13.7674228104 2 0.5649610934 15.3733733759 3 0.8983518652 24.4453977591 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.490598918748745 @@ 2 2 -104.431581319602799 @@ 2 3 -104.098190547813047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8499 % Double Excitation Contribution (+/-): 0.2428 % / 0.9073 % ||T1||/||T2|| : 9.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.880665 | | 6 5 | 1 2 | 97 | | 0.427359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033986 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9654 % Double Excitation Contribution (+/-): 0.2223 % / 0.8122 % ||T1||/||T2|| : 9.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.431838 | | 6 5 | 1 2 | 97 | | 0.849829 | | 6 5 | 2 2 | 98 | | -0.269581 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0006 % Double Excitation Contribution (+/-): 0.1985 % / 0.8009 % ||T1||/||T2|| : 9.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.291293 | | 6 5 | 2 2 | 98 | | 0.928441 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.020864 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.032972 | | 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.021962 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.029503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019994 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.5270640598 14.3421426351 2 0.6052273346 16.4690735362 3 0.9744476969 26.5160706716 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.469478353169464 @@ 3 2 -104.391315078389070 @@ 3 3 -104.022094716136365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3612 % Double Excitation Contribution : 4.6388 % ||T1||/||T2|| : 4.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.961577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.097990 | | 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.044288 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.062091 | | 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.043695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3643 % Double Excitation Contribution : 3.6357 % ||T1||/||T2|| : 5.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.963112 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065759 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.049068 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.066543 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1517 % Double Excitation Contribution : 3.8483 % ||T1||/||T2|| : 4.9986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 2 | 98 | | 0.951533 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.073602 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.039856 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.051843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039234 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.5059434943 13.7674228116 2 0.5649610934 15.3733733773 3 0.8983518652 24.4453977595 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.490598918704436 @@ 3 2 -104.431581319550318 @@ 3 3 -104.098190547798779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8499 % Double Excitation Contribution (+/-): 0.2428 % / 0.9073 % ||T1||/||T2|| : 9.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.880665 | | 7 5 | 1 2 | 97 | | 0.427359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033986 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9654 % Double Excitation Contribution (+/-): 0.2223 % / 0.8122 % ||T1||/||T2|| : 9.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.431838 | | 7 5 | 1 2 | 97 | | 0.849829 | | 7 5 | 2 2 | 98 | | 0.269581 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0006 % Double Excitation Contribution (+/-): 0.1985 % / 0.8009 % ||T1||/||T2|| : 9.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.291293 | | 7 5 | 2 2 | 98 | | 0.928441 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.020864 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.032972 | | 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.021962 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.029503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019994 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.9258323460 25.1931796809 2 1.0458233104 28.4582999150 3 1.0498944250 28.5690805796 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.070710066995233 @@ 4 2 -103.950719102591592 @@ 4 3 -103.946647987955515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4781 % Double Excitation Contribution : 4.5219 % ||T1||/||T2|| : 4.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.970762 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.044998 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.077993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6273 % Double Excitation Contribution : 4.3727 % ||T1||/||T2|| : 4.6764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686221 | | 3 2 | 1 1 | 25 | | 0.686221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049360 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.041969 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041969 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.049360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5945 % Double Excitation Contribution : 4.4055 % ||T1||/||T2|| : 4.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686500 | | 3 2 | 1 1 | 25 | | -0.686500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049282 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.042020 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.042020 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.049282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.9199963259 25.0343734950 2 1.0388439310 28.2683813404 3 1.0506585260 28.5898728254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.076546087123305 @@ 4 2 -103.957698482000851 @@ 4 3 -103.945883886956452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.2582 % / 1.0145 % ||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 | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.984255 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.022642 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.034738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 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 : 28.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5273 % Double Excitation Contribution (+/-): 0.4070 % / 1.0657 % ||T1||/||T2|| : 8.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693343 | | 3 2 | 1 1 | 25 | | 0.693343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025446 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4476 % Double Excitation Contribution (+/-): 0.4196 % / 1.1328 % ||T1||/||T2|| : 7.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696743 | | 3 2 | 1 1 | 25 | | -0.696743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025337 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024919 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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 0.5255473185 14.3008700034 2 0.5610267082 15.2663133090 3 0.6633849781 18.0516235180 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.470995094521939 @@ 5 2 -104.435515704785885 @@ 5 3 -104.333157434900471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6446 % Double Excitation Contribution : 4.3554 % ||T1||/||T2|| : 4.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.855625 | | 5 1 | 1 3 | 57 | | -0.457910 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.064470 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.050121 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.072807 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.096241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3996 % Double Excitation Contribution : 4.6004 % ||T1||/||T2|| : 4.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.451204 | | 1 5 | 2 2 | 145 | | -0.254583 | | 5 1 | 1 3 | 57 | | 0.819901 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.068714 | | 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.044855 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.079662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2367 % Double Excitation Contribution : 3.7633 % ||T1||/||T2|| : 5.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.942396 | | 5 1 | 1 3 | 57 | | 0.227164 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082604 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.042334 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.067893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038798 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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 0.4799167805 13.0591999028 2 0.5595100892 15.2250440066 3 0.6531076065 17.7719620116 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.516625632497536 @@ 5 2 -104.437032323789737 @@ 5 3 -104.343434806465183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3366 % Double Excitation Contribution (+/-): 0.1326 % / 0.5308 % ||T1||/||T2|| : 12.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.833814 | | 5 1 | 1 3 | 57 | | -0.510634 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004030 | | 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.003639 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.004827 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005381 | | 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.003883 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013501 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.005755 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.012561 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.006621 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.006805 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008124 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.003916 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007274 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006482 | | 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003394 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006606 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004338 | | 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004011 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.008124 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006606 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004338 | | 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004011 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004454 | | 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004013 | | 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003352 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.011209 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.004484 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.009885 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.005446 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010280 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.008279 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003355 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (-) 9497 | -0.003381 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005798 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004065 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003582 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004844 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003667 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003442 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007091 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005178 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006100 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.006840 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.011806 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005426 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.007845 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004269 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003442 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007091 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004844 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005178 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003667 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006100 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006840 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.011806 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005426 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.007845 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004269 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.007963 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003730 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004622 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.012711 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.013327 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.009602 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011110 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006821 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006865 | | 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003731 | | 6 5 2 5 | 13 6 1 2 | 97 145 | (-) 24577 | 0.003577 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005168 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006334 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.013584 | | 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007232 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010508 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004595 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.007963 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003730 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004622 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006432 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.005242 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009334 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.010726 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005501 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004035 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003984 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.006439 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003419 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003508 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007563 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006192 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003360 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.006488 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.007805 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.005679 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.003737 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007258 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.005784 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | -0.003273 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003742 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.003742 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004035 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003984 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006439 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003419 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007563 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006192 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003360 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003508 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.006488 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.007805 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.005679 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.003737 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.003742 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007258 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.005784 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003273 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6127 % Double Excitation Contribution (+/-): 0.2908 % / 1.0965 % ||T1||/||T2|| : 8.4310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.514833 | | 1 5 | 2 2 | 145 | | -0.287463 | | 5 1 | 1 3 | 57 | | 0.789923 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.040722 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.028532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.2049 % / 0.8662 % ||T1||/||T2|| : 9.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.941834 | | 5 1 | 1 3 | 57 | | 0.261322 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.020818 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.039915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020699 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.5176526605 14.0860454333 2 0.5868274553 15.9683873503 3 0.9296990913 25.2983991735 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.478889752451664 @@ 6 2 -104.409714957721221 @@ 6 3 -104.066843321675577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2876 % Double Excitation Contribution : 3.7124 % ||T1||/||T2|| : 5.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.938192 | | 6 1 | 1 3 | 33 | | 0.269606 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049588 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040525 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.058535 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.042500 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6626 % Double Excitation Contribution : 4.3374 % ||T1||/||T2|| : 4.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.273425 | | 6 1 | 1 3 | 33 | | 0.907057 | | 6 1 | 2 3 | 34 | | -0.224875 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.084611 | | 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.046735 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.053313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1879 % Double Excitation Contribution : 3.8121 % ||T1||/||T2|| : 5.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.224242 | | 6 1 | 2 3 | 34 | | 0.930563 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.040457 | | 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.046110 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.058740 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.040237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039049 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.5083219398 13.8321436072 2 0.5695348492 15.4978316030 3 0.8959476691 24.3799762562 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.488220473158691 @@ 6 2 -104.427007563776016 @@ 6 3 -104.100594743882212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.1518 % / 0.7449 % ||T1||/||T2|| : 10.5125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.895379 | | 6 1 | 1 3 | 33 | | 0.405037 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.024839 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.033789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7388 % Double Excitation Contribution (+/-): 0.2639 % / 0.9973 % ||T1||/||T2|| : 8.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.416944 | | 6 1 | 1 3 | 33 | | 0.850309 | | 6 1 | 2 3 | 34 | | -0.284235 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.032079 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.026772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7208 % Double Excitation Contribution (+/-): 0.2483 % / 1.0309 % ||T1||/||T2|| : 8.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.301347 | | 6 1 | 2 3 | 34 | | 0.921303 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025941 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029092 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022620 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.5176526606 14.0860454339 2 0.5868274553 15.9683873509 3 0.9296990913 25.2983991736 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.478889752427719 @@ 7 2 -104.409714957699620 @@ 7 3 -104.066843321670362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2876 % Double Excitation Contribution : 3.7124 % ||T1||/||T2|| : 5.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.938192 | | 7 1 | 1 3 | 33 | | 0.269606 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049588 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040525 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.058535 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.042500 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6626 % Double Excitation Contribution : 4.3374 % ||T1||/||T2|| : 4.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.273425 | | 7 1 | 1 3 | 33 | | 0.907057 | | 7 1 | 2 3 | 34 | | 0.224875 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.084611 | | 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.046735 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.053313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1879 % Double Excitation Contribution : 3.8121 % ||T1||/||T2|| : 5.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.224242 | | 7 1 | 2 3 | 34 | | 0.930563 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | 0.040457 | | 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.046110 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.058740 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.040237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039049 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.5083219398 13.8321436070 2 0.5695348493 15.4978316043 3 0.8959476691 24.3799762565 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.488220473162912 @@ 7 2 -104.427007563726235 @@ 7 3 -104.100594743868456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.1518 % / 0.7449 % ||T1||/||T2|| : 10.5125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.895379 | | 7 1 | 1 3 | 33 | | 0.405037 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.024839 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.033789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7388 % Double Excitation Contribution (+/-): 0.2639 % / 0.9973 % ||T1||/||T2|| : 8.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.416944 | | 7 1 | 1 3 | 33 | | 0.850309 | | 7 1 | 2 3 | 34 | | 0.284235 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.032079 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.026772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7208 % Double Excitation Contribution (+/-): 0.2483 % / 1.0309 % ||T1||/||T2|| : 8.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.301347 | | 7 1 | 2 3 | 34 | | 0.921303 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025941 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029092 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022620 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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 0.9330105835 25.3885094593 2 1.0991353936 29.9089954940 3 1.1030351466 30.0151131708 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.063531829501656 @@ 8 2 -103.897407019391792 @@ 8 3 -103.893507266406431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2785 % Double Excitation Contribution : 3.7215 % ||T1||/||T2|| : 5.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.978000 | +-----------------------------------------------------------------------------+ | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.043885 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.055796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4248 % Double Excitation Contribution : 4.5752 % ||T1||/||T2|| : 4.5669 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 | 41 | | 0.662201 | | 7 2 | 1 1 | 25 | | 0.662201 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.044077 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.044077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1040 % Double Excitation Contribution : 3.8960 % ||T1||/||T2|| : 4.9666 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 | 41 | | 0.662977 | | 6 3 | 2 1 | 42 | | -0.198186 | | 7 2 | 1 1 | 25 | | -0.662977 | | 7 2 | 2 1 | 26 | | -0.198186 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.043746 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.043746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039476 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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 0.9191198385 25.0105230618 2 1.0905990949 29.6767109896 3 1.1012628688 29.9668870394 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.077422574442181 @@ 8 2 -103.905943318120947 @@ 8 3 -103.895279544181875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0755 % Double Excitation Contribution (+/-): 0.1298 % / 0.7947 % ||T1||/||T2|| : 10.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.985747 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.028890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7303 % Double Excitation Contribution (+/-): 0.3381 % / 0.9316 % ||T1||/||T2|| : 8.8181 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 | 41 | | 0.659453 | | 6 3 | 2 1 | 42 | | -0.225044 | | 7 2 | 1 1 | 25 | | 0.659453 | | 7 2 | 2 1 | 26 | | 0.225044 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008190 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007472 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005599 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.005156 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007797 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.008336 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005413 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007757 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004624 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004733 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.011855 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.004915 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004514 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.005600 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.012499 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.007512 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005600 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006357 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.013286 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005945 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011042 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005617 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004918 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004518 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.005156 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005413 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007757 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007797 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.008336 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004624 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004733 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.011855 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.004915 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004514 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.012499 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | -0.007512 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006357 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004918 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004518 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.013286 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005945 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011042 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005617 | | 8 1 1 1 | 4 3 1 3 | 4 57 | (-) 41472 | 0.004806 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (+) 41476 | 0.005240 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.007819 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004917 | | 8 1 1 1 | 3 3 2 3 | 11 57 | (-) 41479 | 0.004512 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011247 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.010389 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005240 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.017365 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.021751 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007805 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010348 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.013623 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.016870 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.007243 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.009552 | | 7 1 2 1 | 15 3 1 3 | 39 57 | (-) 41507 | -0.004664 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.018874 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.011085 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.013878 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.006432 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007937 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013032 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.012124 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005652 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.005518 | | 8 2 1 2 | 4 13 2 1 | 12 94 | (-) 44144 | 0.004806 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (+) 44148 | 0.005240 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.007819 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004917 | | 8 2 1 2 | 3 13 3 1 | 19 94 | (-) 44151 | 0.004512 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013032 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.012124 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005652 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.005518 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.017365 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.021751 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007805 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010348 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.013623 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.016870 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.007243 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.009552 | | 6 2 3 2 | 7 13 1 1 | 47 94 | (-) 44179 | -0.004664 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.018874 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.011085 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.013878 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.006432 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008190 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011247 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007472 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.010389 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005599 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005240 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.004507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3887 % / 1.1947 % ||T1||/||T2|| : 7.8840 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 | 41 | | 0.670001 | | 6 3 | 2 1 | 42 | | -0.203299 | | 7 2 | 1 1 | 25 | | -0.670001 | | 7 2 | 2 1 | 26 | | -0.203299 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.008452 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007792 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006122 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.005326 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005497 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007901 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005497 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007901 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (+) 15581 | -0.005103 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.019998 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.014798 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.017233 | | 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.007258 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005934 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009999 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.011832 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.009543 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.015093 | | 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.007932 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.009543 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.008731 | | 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005728 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006630 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.013853 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.006172 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.011542 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005891 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.005311 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.006204 | | 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | 0.005108 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.005326 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005497 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.007901 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005497 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.007901 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.019998 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.014798 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017233 | | 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.007258 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.005934 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.011832 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.015093 | | 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.007932 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.008731 | | 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005728 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006630 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.013853 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.006172 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011542 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005891 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.005311 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.006204 | | 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | 0.005108 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (+) 41476 | -0.005379 | | 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | 0.007998 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.011839 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.010989 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005252 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.017892 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.022323 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007931 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010513 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.013951 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.017203 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | 0.007381 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.009675 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.019486 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.011216 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.014381 | | 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | -0.006384 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.008192 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.013336 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.012366 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.005721 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005628 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (+) 44148 | 0.005379 | | 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.007998 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013336 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.012366 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005721 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.005628 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.017892 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.022323 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007931 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010513 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.013951 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.017203 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.007381 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.009675 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.019486 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.011216 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014381 | | 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.006384 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008452 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011839 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007792 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.010989 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006122 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005252 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.008192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.005033 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -104.9965424129917295 Iter. 1: Coupled cluster CC3 energy : -105.0056474259776422 Iter. 2: Coupled cluster CC3 energy : -105.0057409907709172 Iter. 3: Coupled cluster CC3 energy : -105.0058790031639973 Iter. 4: Coupled cluster CC3 energy : -105.0058995901219561 Iter. 5: Coupled cluster CC3 energy : -105.0058925107969259 Iter. 6: Coupled cluster CC3 energy : -105.0058926594330444 Iter. 7: Coupled cluster CC3 energy : -105.0058930047768371 Iter. 8: Coupled cluster CC3 energy : -105.0058929371300565 Iter. 9: Coupled cluster CC3 energy : -105.0058929403344763 CC3 energy converged to within 0.10D-07 is -105.005892940334 Final 2-norm of the CC vector function: 2.82351765D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5582614670 Total RSTAR energy: -104.9965424130 Total CC3 energy: -105.0058929403 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.669435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5441100409 14.8059873766 2 0.5682505134 15.4628830487 3 0.6650266569 18.0962958719 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.461782899391295 @@ 1 2 -104.437642426897170 @@ 1 3 -104.340866283392671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4276 % Double Excitation Contribution : 5.5724 % ||T1||/||T2|| : 4.1165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.944857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.104214 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048254 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194348 Printed all double excitations greater than 0.047212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4872 % Double Excitation Contribution : 4.5128 % ||T1||/||T2|| : 4.5999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.956975 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.102440 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.078419 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5989 % Double Excitation Contribution : 6.4011 % ||T1||/||T2|| : 3.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.934288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.124130 | | 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.059862 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.077653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.193493 Printed all double excitations greater than 0.050601 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.665027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544113 14.806055 2 0.568244 15.462699 3 0.665031 18.096401 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.340862438039082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4296 % Double Excitation Contribution : 5.5704 % ||T1||/||T2|| : 4.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.944875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.104183 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048248 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4872 % Double Excitation Contribution : 4.5128 % ||T1||/||T2|| : 4.5999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.956971 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.102440 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.078420 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6013 % Double Excitation Contribution : 6.3987 % ||T1||/||T2|| : 3.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.934298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.124094 | | 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.059857 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.077630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.193496 Printed all double excitations greater than 0.050591 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= 0.568244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544163 14.807415 2 0.568195 15.461359 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.437698432266899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4776 % Double Excitation Contribution : 5.5224 % ||T1||/||T2|| : 4.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.945268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.103306 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048108 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.046999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5230 % Double Excitation Contribution : 4.4770 % ||T1||/||T2|| : 4.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.957143 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.101644 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.077945 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042318 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544175 14.807754 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.461717964957231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4891 % Double Excitation Contribution : 5.5109 % ||T1||/||T2|| : 4.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.945328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.103098 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048073 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046951 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.654869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4785597813 13.0222740759 2 0.5542323847 15.0814303616 3 0.6517398696 17.7347439976 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.527333159052006 @@ 1 2 -104.451660555636479 @@ 1 3 -104.354153070698928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.3626 % / 0.6543 % ||T1||/||T2|| : 9.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.819925 | | 5 5 | 1 2 | 140 | | -0.527570 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3370 % Double Excitation Contribution (+/-): 0.3680 % / 1.2950 % ||T1||/||T2|| : 7.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.515704 | | 1 1 | 2 3 | 56 | | -0.271600 | | 5 5 | 1 2 | 140 | | 0.793411 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1226 % Double Excitation Contribution (+/-): 0.4233 % / 1.4541 % ||T1||/||T2|| : 7.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.938181 | | 5 5 | 1 2 | 140 | | 0.251933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.048783 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.046195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027404 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478553 13.022102 2 0.554224 15.081212 3 0.651731 17.734497 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.354162164171754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.3626 % / 0.6543 % ||T1||/||T2|| : 9.8658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.819933 | | 5 5 | 1 2 | 140 | | -0.527558 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3370 % Double Excitation Contribution (+/-): 0.3680 % / 1.2950 % ||T1||/||T2|| : 7.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.515691 | | 1 1 | 2 3 | 56 | | -0.271610 | | 5 5 | 1 2 | 140 | | 0.793416 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1226 % Double Excitation Contribution (+/-): 0.4233 % / 1.4541 % ||T1||/||T2|| : 7.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.938180 | | 5 5 | 1 2 | 140 | | 0.251934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.048783 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.046195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027404 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= 0.554224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478505 13.020793 2 0.554233 15.081450 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.451659843828480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9906 % Double Excitation Contribution (+/-): 0.3587 % / 0.6507 % ||T1||/||T2|| : 9.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.819712 | | 5 5 | 1 2 | 140 | | -0.527974 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3515 % Double Excitation Contribution (+/-): 0.3651 % / 1.2835 % ||T1||/||T2|| : 7.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.516361 | | 1 1 | 2 3 | 56 | | -0.271697 | | 5 5 | 1 2 | 140 | | 0.793054 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025679 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478469 13.019803 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.527423967996469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9958 % Double Excitation Contribution (+/-): 0.3558 % / 0.6483 % ||T1||/||T2|| : 9.9290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.819737 | | 5 5 | 1 2 | 140 | | -0.527990 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.032793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.974448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5234199151 14.2429804121 2 0.6045811542 16.4514900730 3 0.9723275565 26.4583787187 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.482473025266600 @@ 2 2 -104.401311786135011 @@ 2 3 -104.033565383804202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6010 % Double Excitation Contribution : 6.3990 % ||T1||/||T2|| : 3.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.953599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 | | 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3342 % Double Excitation Contribution : 4.6658 % ||T1||/||T2|| : 4.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.958431 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.084031 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6166 % Double Excitation Contribution : 5.3834 % ||T1||/||T2|| : 4.1923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 2 | 98 | | 0.944416 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.105489 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058580 | | 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.048873 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.056986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.194542 Printed all double excitations greater than 0.046404 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.972328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523418 14.242935 2 0.604579 16.451431 3 0.972329 26.458410 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.033564222526223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6010 % Double Excitation Contribution : 6.3990 % ||T1||/||T2|| : 3.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.953597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 | | 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3342 % Double Excitation Contribution : 4.6658 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.958431 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.084031 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6166 % Double Excitation Contribution : 5.3834 % ||T1||/||T2|| : 4.1923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 2 2 | 98 | | 0.944417 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.105489 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058580 | | 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.048873 | | 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.056986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.194542 Printed all double excitations greater than 0.046404 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523536 14.246144 2 0.604425 16.447230 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523536 14.246145 2 0.604424 16.447227 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.401468440441349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8500 % Double Excitation Contribution : 6.1500 % ||T1||/||T2|| : 3.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123811 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049918 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077557 | | 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4667 % Double Excitation Contribution : 4.5333 % ||T1||/||T2|| : 4.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.959041 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.076610 | | 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054205 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.081410 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523561 14.246815 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.482332117471472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8944 % Double Excitation Contribution : 6.1056 % ||T1||/||T2|| : 3.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123004 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049797 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077034 | | 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193798 Printed all double excitations greater than 0.049419 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.898352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5046778164 13.7329819647 2 0.5640191631 15.3477421499 3 0.8968990655 24.4058650680 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.501215123919891 @@ 2 2 -104.441873777198580 @@ 2 3 -104.108993874867835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4256 % Double Excitation Contribution (+/-): 0.3461 % / 1.2283 % ||T1||/||T2|| : 7.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.890553 | | 6 5 | 1 2 | 97 | | 0.403000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044936 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.2861 % / 1.0554 % ||T1||/||T2|| : 8.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.401652 | | 6 5 | 1 2 | 97 | | 0.861583 | | 6 5 | 2 2 | 98 | | -0.273663 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.041993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5523 % Double Excitation Contribution (+/-): 0.3236 % / 1.1240 % ||T1||/||T2|| : 8.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.288518 | | 6 5 | 2 2 | 98 | | 0.926842 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.034479 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.049064 | | 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504673 13.732855 2 0.564016 15.347651 3 0.896897 24.405820 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.108995514214428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4256 % Double Excitation Contribution (+/-): 0.3461 % / 1.2283 % ||T1||/||T2|| : 7.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.890559 | | 6 5 | 1 2 | 97 | | 0.402987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044937 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.2861 % / 1.0554 % ||T1||/||T2|| : 8.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.401636 | | 6 5 | 1 2 | 97 | | 0.861592 | | 6 5 | 2 2 | 98 | | -0.273662 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.041994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.3236 % / 1.1240 % ||T1||/||T2|| : 8.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.288510 | | 6 5 | 2 2 | 98 | | 0.926844 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.034479 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.049063 | | 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 | | 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 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= 0.564016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504573 13.730141 2 0.563970 15.346399 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.441923142920118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4780 % Double Excitation Contribution (+/-): 0.3328 % / 1.1892 % ||T1||/||T2|| : 8.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.889779 | | 6 5 | 1 2 | 97 | | 0.405210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043487 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6942 % Double Excitation Contribution (+/-): 0.2789 % / 1.0269 % ||T1||/||T2|| : 8.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.404061 | | 6 5 | 1 2 | 97 | | 0.860855 | | 6 5 | 2 2 | 98 | | -0.273038 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.022978 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.040900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022854 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504556 13.729665 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.501337004489017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4853 % Double Excitation Contribution (+/-): 0.3310 % / 1.1837 % ||T1||/||T2|| : 8.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.889823 | | 6 5 | 1 2 | 97 | | 0.405212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043283 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024614 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.974448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5234199150 14.2429804109 2 0.6045811542 16.4514900728 3 0.9723275565 26.4583787187 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.482473025308138 @@ 3 2 -104.401311786142600 @@ 3 3 -104.033565383802625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6010 % Double Excitation Contribution : 6.3990 % ||T1||/||T2|| : 3.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.953599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 | | 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3342 % Double Excitation Contribution : 4.6658 % ||T1||/||T2|| : 4.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.958431 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.084031 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6166 % Double Excitation Contribution : 5.3834 % ||T1||/||T2|| : 4.1923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 2 | 98 | | 0.944416 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.105489 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.058580 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.056986 | | 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.048873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.194542 Printed all double excitations greater than 0.046404 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.972328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523418 14.242935 2 0.604579 16.451431 3 0.972329 26.458410 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.033564222524632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6010 % Double Excitation Contribution : 6.3990 % ||T1||/||T2|| : 3.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.953597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 | | 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3342 % Double Excitation Contribution : 4.6658 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.958431 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.084031 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6166 % Double Excitation Contribution : 5.3834 % ||T1||/||T2|| : 4.1923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 2 2 | 98 | | 0.944417 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.105489 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.058580 | | 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.056986 | | 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.048873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.194542 Printed all double excitations greater than 0.046404 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523536 14.246144 2 0.604425 16.447230 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523536 14.246145 2 0.604424 16.447227 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.401468440445697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8500 % Double Excitation Contribution : 6.1500 % ||T1||/||T2|| : 3.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123811 | | 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049918 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077557 | | 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4667 % Double Excitation Contribution : 4.5333 % ||T1||/||T2|| : 4.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.959041 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.076610 | | 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054205 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.081410 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523561 14.246815 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.482332117494408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8944 % Double Excitation Contribution : 6.1056 % ||T1||/||T2|| : 3.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123004 | | 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049797 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077034 | | 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193798 Printed all double excitations greater than 0.049419 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.898352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5046778164 13.7329819642 2 0.5640191631 15.3477421495 3 0.8968990655 24.4058650681 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.501215123938820 @@ 3 2 -104.441873777212280 @@ 3 3 -104.108993874864211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4256 % Double Excitation Contribution (+/-): 0.3461 % / 1.2283 % ||T1||/||T2|| : 7.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.890553 | | 7 5 | 1 2 | 97 | | 0.403000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044936 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.2861 % / 1.0554 % ||T1||/||T2|| : 8.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.401652 | | 7 5 | 1 2 | 97 | | 0.861583 | | 7 5 | 2 2 | 98 | | 0.273663 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.041993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5523 % Double Excitation Contribution (+/-): 0.3236 % / 1.1240 % ||T1||/||T2|| : 8.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.288518 | | 7 5 | 2 2 | 98 | | 0.926842 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.034479 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.049064 | | 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504673 13.732855 2 0.564016 15.347651 3 0.896897 24.405820 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.108995514210818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4256 % Double Excitation Contribution (+/-): 0.3461 % / 1.2283 % ||T1||/||T2|| : 7.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.890559 | | 7 5 | 1 2 | 97 | | 0.402987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044937 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.2861 % / 1.0554 % ||T1||/||T2|| : 8.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.401636 | | 7 5 | 1 2 | 97 | | 0.861592 | | 7 5 | 2 2 | 98 | | 0.273662 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.041994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.3236 % / 1.1240 % ||T1||/||T2|| : 8.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.288510 | | 7 5 | 2 2 | 98 | | 0.926844 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.034479 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.049063 | | 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 | | 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 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= 0.564016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504573 13.730141 2 0.563970 15.346399 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.441923142927365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4780 % Double Excitation Contribution (+/-): 0.3328 % / 1.1892 % ||T1||/||T2|| : 8.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.889779 | | 7 5 | 1 2 | 97 | | 0.405210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043487 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6942 % Double Excitation Contribution (+/-): 0.2789 % / 1.0269 % ||T1||/||T2|| : 8.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.404061 | | 7 5 | 1 2 | 97 | | 0.860855 | | 7 5 | 2 2 | 98 | | 0.273038 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.022978 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.040900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022854 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504556 13.729665 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.501337004498424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4853 % Double Excitation Contribution (+/-): 0.3310 % / 1.1837 % ||T1||/||T2|| : 8.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.889823 | | 7 5 | 1 2 | 97 | | 0.405212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043283 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024614 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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= 1.049894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9224010228 25.0998086264 2 1.0413089640 28.3354583008 3 1.0454960357 28.4493943162 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.083491917559542 @@ 4 2 -103.964583976331738 @@ 4 3 -103.960396904679712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9085 % Double Excitation Contribution : 6.0915 % ||T1||/||T2|| : 3.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.962775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055892 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7374 % Double Excitation Contribution : 6.2626 % ||T1||/||T2|| : 3.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.679391 | | 3 2 | 1 1 | 25 | | 0.679391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066525 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054898 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054898 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193636 Printed all double excitations greater than 0.050050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7186 % Double Excitation Contribution : 6.2814 % ||T1||/||T2|| : 3.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.679728 | | 3 2 | 1 1 | 25 | | -0.679728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.066364 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.054943 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054943 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193617 Printed all double excitations greater than 0.050126 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= 1.045496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922400 25.099775 2 1.041312 28.335534 3 1.045498 28.449438 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.960395304123196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9085 % Double Excitation Contribution : 6.0915 % ||T1||/||T2|| : 3.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.962775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055892 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7402 % Double Excitation Contribution : 6.2598 % ||T1||/||T2|| : 3.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.679401 | | 3 2 | 1 1 | 25 | | 0.679401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066497 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054875 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054875 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193639 Printed all double excitations greater than 0.050039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7214 % Double Excitation Contribution : 6.2786 % ||T1||/||T2|| : 3.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.679739 | | 3 2 | 1 1 | 25 | | -0.679739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.066337 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.054921 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054921 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050114 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= 1.041312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922406 25.099947 2 1.041315 28.335620 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.964578031625194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9126 % Double Excitation Contribution : 6.0874 % ||T1||/||T2|| : 3.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.962796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055865 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193817 Printed all double excitations greater than 0.049345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7443 % Double Excitation Contribution : 6.2557 % ||T1||/||T2|| : 3.8711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.679415 | | 3 2 | 1 1 | 25 | | 0.679415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066452 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054838 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054838 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050023 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922460 25.101413 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.083432946807278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9824 % Double Excitation Contribution : 6.0176 % ||T1||/||T2|| : 3.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.963151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055375 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.096693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049062 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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= 1.050659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9177565989 24.9734274241 2 1.0349773462 28.1631662154 3 1.0460304613 28.4639367778 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.088136341427457 @@ 4 2 -103.970915594156864 @@ 4 3 -103.959862479033930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2507 % Double Excitation Contribution (+/-): 0.3748 % / 1.3745 % ||T1||/||T2|| : 7.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.982129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027975 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8378 % Double Excitation Contribution (+/-): 0.6361 % / 1.5262 % ||T1||/||T2|| : 6.7267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690900 | | 3 2 | 1 1 | 25 | | 0.690900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034329 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6434 % Double Excitation Contribution (+/-): 0.6531 % / 1.7035 % ||T1||/||T2|| : 6.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693883 | | 3 2 | 1 1 | 25 | | -0.693883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.034440 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030703 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= 1.046030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.917746 24.973137 2 1.034976 28.163129 3 1.046032 28.463990 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.959860519554312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2507 % Double Excitation Contribution (+/-): 0.3748 % / 1.3745 % ||T1||/||T2|| : 7.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.982129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027975 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8388 % Double Excitation Contribution (+/-): 0.6357 % / 1.5255 % ||T1||/||T2|| : 6.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690905 | | 3 2 | 1 1 | 25 | | 0.690905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034313 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6446 % Double Excitation Contribution (+/-): 0.6527 % / 1.7027 % ||T1||/||T2|| : 6.4386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693887 | | 3 2 | 1 1 | 25 | | -0.693887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.034426 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030695 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= 1.034976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.917760 24.973519 2 1.034981 28.163279 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.970911452205527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2527 % Double Excitation Contribution (+/-): 0.3743 % / 1.3730 % ||T1||/||T2|| : 7.4988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.982139 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027954 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8420 % Double Excitation Contribution (+/-): 0.6346 % / 1.5234 % ||T1||/||T2|| : 6.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690918 | | 3 2 | 1 1 | 25 | | 0.690918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034270 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029380 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.917760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.917773 24.973875 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.088119890873642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2754 % Double Excitation Contribution (+/-): 0.3677 % / 1.3570 % ||T1||/||T2|| : 7.5487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.982238 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027723 | | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026265 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.663385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5235669621 14.2469817658 2 0.5575816352 15.1725681026 3 0.6622114338 18.0196897526 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.482325978217233 @@ 5 2 -104.448311305180994 @@ 5 3 -104.343681506561325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5443 % Double Excitation Contribution : 5.4557 % ||T1||/||T2|| : 4.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.838988 | | 5 1 | 1 3 | 57 | | -0.475850 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078918 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.060148 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079558 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.111394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194468 Printed all double excitations greater than 0.046715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9099 % Double Excitation Contribution : 6.0901 % ||T1||/||T2|| : 3.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.479298 | | 1 5 | 2 2 | 145 | | -0.241941 | | 5 1 | 1 3 | 57 | | 0.798629 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.084325 | | 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049710 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.095085 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2550 % Double Excitation Contribution : 4.7450 % ||T1||/||T2|| : 4.4805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.940871 | | 5 1 | 1 3 | 57 | | 0.213565 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.095515 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.048667 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.083241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043566 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.662211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523567 14.246978 2 0.557581 15.172554 3 0.662211 18.019667 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.343682346252365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5443 % Double Excitation Contribution : 5.4557 % ||T1||/||T2|| : 4.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.838988 | | 5 1 | 1 3 | 57 | | -0.475849 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078918 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.060148 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079558 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.111394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194468 Printed all double excitations greater than 0.046715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9099 % Double Excitation Contribution : 6.0901 % ||T1||/||T2|| : 3.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.479294 | | 1 5 | 2 2 | 145 | | -0.241944 | | 5 1 | 1 3 | 57 | | 0.798630 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.084325 | | 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049710 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.095085 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2550 % Double Excitation Contribution : 4.7450 % ||T1||/||T2|| : 4.4805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.940871 | | 5 1 | 1 3 | 57 | | 0.213566 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.095515 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.048667 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.083241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043566 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= 0.557581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523586 14.247502 2 0.557630 15.173871 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.448263416153210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5838 % Double Excitation Contribution : 5.4162 % ||T1||/||T2|| : 4.1789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.839355 | | 5 1 | 1 3 | 57 | | -0.475638 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078404 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.059800 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079323 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.110825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194508 Printed all double excitations greater than 0.046546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9669 % Double Excitation Contribution : 6.0331 % ||T1||/||T2|| : 3.9465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.478736 | | 1 5 | 2 2 | 145 | | -0.242380 | | 5 1 | 1 3 | 57 | | 0.799185 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.083634 | | 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049562 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.094432 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193873 Printed all double excitations greater than 0.049125 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523592 14.247674 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.482300543629336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5954 % Double Excitation Contribution : 5.4046 % ||T1||/||T2|| : 4.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.839400 | | 5 1 | 1 3 | 57 | | -0.475683 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078261 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.059707 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079253 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.110647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194520 Printed all double excitations greater than 0.046496 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.653108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4802865892 13.0692629088 2 0.5568886247 15.1537103278 3 0.6522287968 17.7480483834 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.525606351165933 @@ 5 2 -104.449004315675140 @@ 5 3 -104.353664143500538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1730 % Double Excitation Contribution (+/-): 0.1648 % / 0.6622 % ||T1||/||T2|| : 10.9505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.829622 | | 5 1 | 1 3 | 57 | | -0.515824 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1382 % Double Excitation Contribution (+/-): 0.3875 % / 1.4743 % ||T1||/||T2|| : 7.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.524011 | | 1 5 | 2 2 | 145 | | -0.273665 | | 5 1 | 1 3 | 57 | | 0.785887 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.052384 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6280 % Double Excitation Contribution (+/-): 0.2612 % / 1.1107 % ||T1||/||T2|| : 8.4787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.946211 | | 5 1 | 1 3 | 57 | | 0.241921 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.024323 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.048703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023426 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.652229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480285 13.069224 2 0.556886 15.153642 3 0.652227 17.747999 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.353665954770250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1730 % Double Excitation Contribution (+/-): 0.1648 % / 0.6622 % ||T1||/||T2|| : 10.9505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.829619 | | 5 1 | 1 3 | 57 | | -0.515829 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1382 % Double Excitation Contribution (+/-): 0.3875 % / 1.4743 % ||T1||/||T2|| : 7.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.524016 | | 1 5 | 2 2 | 145 | | -0.273662 | | 5 1 | 1 3 | 57 | | 0.785884 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.052384 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6280 % Double Excitation Contribution (+/-): 0.2612 % / 1.1107 % ||T1||/||T2|| : 8.4787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.946211 | | 5 1 | 1 3 | 57 | | 0.241918 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.024323 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.048703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023426 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= 0.556886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480232 13.067770 2 0.556908 15.154246 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.448984640388375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1781 % Double Excitation Contribution (+/-): 0.1639 % / 0.6580 % ||T1||/||T2|| : 10.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.829622 | | 5 1 | 1 3 | 57 | | -0.515882 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004964 | | 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004399 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005304 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005781 | | 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004003 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018107 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.007471 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.014266 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007269 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.007325 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009901 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004226 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007751 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006683 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007453 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004847 | | 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004178 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009901 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007453 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004847 | | 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004178 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.005515 | | 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004747 | | 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003677 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.014623 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.005581 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.011639 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006416 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.011528 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.009019 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.006021 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004362 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003744 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005388 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003914 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003676 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007448 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005338 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006991 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007532 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.012948 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005781 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.008275 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004398 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003676 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007448 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005388 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005338 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003914 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006991 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007532 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.012948 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005781 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.008275 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004398 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.008957 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003964 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004849 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.015461 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014686 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.010336 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011594 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006908 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.007044 | | 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003791 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005145 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006423 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016884 | | 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007689 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011233 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004691 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.008957 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003964 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004849 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008024 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006118 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.010304 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011286 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005721 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004232 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004564 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.007110 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003633 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003858 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009304 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006984 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003760 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007539 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008619 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006842 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004130 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008278 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006237 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004116 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.004116 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004232 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004564 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.007110 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003633 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009304 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006984 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003760 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003858 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007539 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.008619 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006842 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004130 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.004116 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008278 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006237 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1547 % Double Excitation Contribution (+/-): 0.3844 % / 1.4609 % ||T1||/||T2|| : 7.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.523961 | | 1 5 | 2 2 | 145 | | -0.274090 | | 5 1 | 1 3 | 57 | | 0.785878 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.051940 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027169 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480193 13.066717 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.525699915630753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1820 % Double Excitation Contribution (+/-): 0.1632 % / 0.6549 % ||T1||/||T2|| : 11.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.829605 | | 5 1 | 1 3 | 57 | | -0.515953 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004941 | | 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004383 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005298 | | 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005776 | | 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004004 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017978 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.007426 | | 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.014238 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007258 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.007322 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009859 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004216 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007741 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006679 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007441 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004840 | | 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004179 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009859 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007441 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004840 | | 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004179 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.005489 | | 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004737 | | 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003674 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.014521 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.005552 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.011598 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006397 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.011506 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.009008 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003618 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.006021 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004358 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003743 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005382 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003913 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003672 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007442 | | 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005336 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006972 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007519 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.012928 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005775 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.008268 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004397 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003672 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007442 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005382 | | 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005336 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003913 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006972 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007519 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.012928 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005775 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.008268 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004397 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.008931 | | 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003959 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004845 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.015374 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014653 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.010320 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011585 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006908 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.007043 | | 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003792 | | 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005145 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006422 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016780 | | 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007678 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011218 | | 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004690 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.008931 | | 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003959 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004845 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.007972 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006093 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.010279 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011275 | | 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005717 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004229 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004553 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.007099 | | 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003630 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003854 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009261 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006972 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003754 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007512 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008603 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006807 | | 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004122 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008251 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006228 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004109 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.004109 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004229 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004553 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.007099 | | 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003630 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009261 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006972 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003754 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003854 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007512 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.008603 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006807 | | 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004122 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.004109 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008251 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006228 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.003618 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.929699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5172173120 14.0741989978 2 0.5835668711 15.8796623424 3 0.9263174337 25.2063795897 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.488675628301763 @@ 6 2 -104.422326069209362 @@ 6 3 -104.079575506601955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3049 % Double Excitation Contribution : 4.6951 % ||T1||/||T2|| : 4.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.931177 | | 6 1 | 1 3 | 33 | | 0.275382 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.068236 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046433 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.085529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1183 % Double Excitation Contribution : 5.8817 % ||T1||/||T2|| : 4.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.280768 | | 6 1 | 1 3 | 33 | | 0.897427 | | 6 1 | 2 3 | 34 | | -0.220381 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.110195 | | 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.053254 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.069227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.213368 | | 6 1 | 2 3 | 34 | | 0.925946 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.087670 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.057626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517214 14.074119 2 0.583564 15.879596 3 0.926318 25.206382 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -104.079575420571928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3049 % Double Excitation Contribution : 4.6951 % ||T1||/||T2|| : 4.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.931178 | | 6 1 | 1 3 | 33 | | 0.275380 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.068236 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046433 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.085529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1183 % Double Excitation Contribution : 5.8817 % ||T1||/||T2|| : 4.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.280767 | | 6 1 | 1 3 | 33 | | 0.897427 | | 6 1 | 2 3 | 34 | | -0.220386 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.110194 | | 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.053254 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.069227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.213364 | | 6 1 | 2 3 | 34 | | 0.925947 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.087670 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.057626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 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= 0.583564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517083 14.070554 2 0.583656 15.882091 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.422236818397437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4210 % Double Excitation Contribution : 4.5790 % ||T1||/||T2|| : 4.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.931850 | | 6 1 | 1 3 | 33 | | 0.275239 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057198 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045220 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066886 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046008 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.083313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3108 % Double Excitation Contribution : 5.6892 % ||T1||/||T2|| : 4.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.280560 | | 6 1 | 1 3 | 33 | | 0.898459 | | 6 1 | 2 3 | 34 | | -0.220763 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.106742 | | 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.052649 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.066901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047704 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517064 14.070021 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.488829168760688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4396 % Double Excitation Contribution : 4.5604 % ||T1||/||T2|| : 4.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.931942 | | 6 1 | 1 3 | 33 | | 0.275270 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057049 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045140 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066681 | | 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.045937 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.082965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.895948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5086698870 13.8416117304 2 0.5671971943 15.4342207764 3 0.8921801067 24.2774556667 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.497223053363115 @@ 6 2 -104.438695746051692 @@ 6 3 -104.113712833679088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.1999 % / 0.9541 % ||T1||/||T2|| : 9.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.892727 | | 6 1 | 1 3 | 33 | | 0.407409 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022264 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.029246 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2957 % Double Excitation Contribution (+/-): 0.3550 % / 1.3493 % ||T1||/||T2|| : 7.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.425070 | | 6 1 | 1 3 | 33 | | 0.844958 | | 6 1 | 2 3 | 34 | | -0.280547 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.042176 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.034534 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.026213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.3497 % / 1.4738 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.291996 | | 6 1 | 2 3 | 34 | | 0.921166 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.030945 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.043569 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.036991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.892180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508661 13.841371 2 0.567186 15.433910 3 0.892173 24.277253 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -104.113720268285718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.1999 % / 0.9541 % ||T1||/||T2|| : 9.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.892717 | | 6 1 | 1 3 | 33 | | 0.407431 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022265 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.029246 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2957 % Double Excitation Contribution (+/-): 0.3550 % / 1.3493 % ||T1||/||T2|| : 7.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.425075 | | 6 1 | 1 3 | 33 | | 0.844959 | | 6 1 | 2 3 | 34 | | -0.280535 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.042177 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.034534 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.026213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1766 % Double Excitation Contribution (+/-): 0.3497 % / 1.4738 % ||T1||/||T2|| : 7.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.291975 | | 6 1 | 2 3 | 34 | | 0.921173 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.030943 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.043568 | | 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.036991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 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= 0.567186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508451 13.835665 2 0.567222 15.434889 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.438671185437826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8763 % Double Excitation Contribution (+/-): 0.1940 % / 0.9297 % ||T1||/||T2|| : 9.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.892601 | | 6 1 | 1 3 | 33 | | 0.408028 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.021677 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028645 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3473 % Double Excitation Contribution (+/-): 0.3445 % / 1.3081 % ||T1||/||T2|| : 7.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.424376 | | 6 1 | 1 3 | 33 | | 0.845541 | | 6 1 | 2 3 | 34 | | -0.280743 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.040876 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025711 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508420 13.834810 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.497472995288504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8808 % Double Excitation Contribution (+/-): 0.1931 % / 0.9261 % ||T1||/||T2|| : 9.3994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.892611 | | 6 1 | 1 3 | 33 | | 0.408067 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.021587 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028562 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021159 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.929699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5172173120 14.0741989975 2 0.5835668711 15.8796623421 3 0.9263174337 25.2063795897 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.488675628310077 @@ 7 2 -104.422326069219082 @@ 7 3 -104.079575506601117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3049 % Double Excitation Contribution : 4.6951 % ||T1||/||T2|| : 4.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.931177 | | 7 1 | 1 3 | 33 | | 0.275382 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.068236 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046433 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.085529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1183 % Double Excitation Contribution : 5.8817 % ||T1||/||T2|| : 4.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.280768 | | 7 1 | 1 3 | 33 | | 0.897427 | | 7 1 | 2 3 | 34 | | 0.220381 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.110195 | | 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.053254 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.069227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.213368 | | 7 1 | 2 3 | 34 | | 0.925946 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.087670 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.057626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517214 14.074119 2 0.583564 15.879596 3 0.926318 25.206382 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -104.079575420571132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3049 % Double Excitation Contribution : 4.6951 % ||T1||/||T2|| : 4.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.931178 | | 7 1 | 1 3 | 33 | | 0.275380 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.068236 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046433 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.085529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1183 % Double Excitation Contribution : 5.8817 % ||T1||/||T2|| : 4.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.280767 | | 7 1 | 1 3 | 33 | | 0.897427 | | 7 1 | 2 3 | 34 | | 0.220386 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.110194 | | 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.053254 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.069227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.213364 | | 7 1 | 2 3 | 34 | | 0.925947 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.087670 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.057626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 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= 0.583564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517083 14.070554 2 0.583656 15.882091 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.422236818403761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4210 % Double Excitation Contribution : 4.5790 % ||T1||/||T2|| : 4.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.931850 | | 7 1 | 1 3 | 33 | | 0.275239 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057198 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045220 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066886 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046008 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.083313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3108 % Double Excitation Contribution : 5.6892 % ||T1||/||T2|| : 4.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.280560 | | 7 1 | 1 3 | 33 | | 0.898459 | | 7 1 | 2 3 | 34 | | 0.220763 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.106742 | | 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.052649 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.066901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047704 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517064 14.070021 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.488829168763459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4396 % Double Excitation Contribution : 4.5604 % ||T1||/||T2|| : 4.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.931942 | | 7 1 | 1 3 | 33 | | 0.275270 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057049 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045140 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066681 | | 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.045937 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.082965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.895948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5086698870 13.8416117304 2 0.5671971943 15.4342207761 3 0.8921801067 24.2774556667 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.497223053362404 @@ 7 2 -104.438695746064994 @@ 7 3 -104.113712833678264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.1999 % / 0.9541 % ||T1||/||T2|| : 9.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.892727 | | 7 1 | 1 3 | 33 | | 0.407409 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022264 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.029246 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2957 % Double Excitation Contribution (+/-): 0.3550 % / 1.3493 % ||T1||/||T2|| : 7.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.425070 | | 7 1 | 1 3 | 33 | | 0.844958 | | 7 1 | 2 3 | 34 | | 0.280547 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.042176 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.034534 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.026213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.3497 % / 1.4738 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.291996 | | 7 1 | 2 3 | 34 | | 0.921166 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.030945 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.043569 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.036991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.892180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508661 13.841371 2 0.567186 15.433910 3 0.892173 24.277253 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -104.113720268284993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.1999 % / 0.9541 % ||T1||/||T2|| : 9.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.892717 | | 7 1 | 1 3 | 33 | | 0.407431 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022265 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.029246 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2957 % Double Excitation Contribution (+/-): 0.3550 % / 1.3493 % ||T1||/||T2|| : 7.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.425075 | | 7 1 | 1 3 | 33 | | 0.844959 | | 7 1 | 2 3 | 34 | | 0.280535 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.042177 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.034534 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.026213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1766 % Double Excitation Contribution (+/-): 0.3497 % / 1.4738 % ||T1||/||T2|| : 7.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | -0.291975 | | 7 1 | 2 3 | 34 | | 0.921173 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.030943 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.043568 | | 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.036991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 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= 0.567186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508451 13.835665 2 0.567222 15.434889 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.438671185445017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8763 % Double Excitation Contribution (+/-): 0.1940 % / 0.9297 % ||T1||/||T2|| : 9.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.892601 | | 7 1 | 1 3 | 33 | | 0.408028 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.021677 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028645 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3473 % Double Excitation Contribution (+/-): 0.3445 % / 1.3081 % ||T1||/||T2|| : 7.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.424376 | | 7 1 | 1 3 | 33 | | 0.845541 | | 7 1 | 2 3 | 34 | | 0.280743 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.040876 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025711 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508420 13.834810 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.497472995287708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8808 % Double Excitation Contribution (+/-): 0.1931 % / 0.9261 % ||T1||/||T2|| : 9.3994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.892611 | | 7 1 | 1 3 | 33 | | 0.408067 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.021587 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028562 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021159 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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= 1.103035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9318589753 25.3571726066 2 1.0949082006 29.7939677224 3 1.0991846806 29.9103366626 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.074033965027056 @@ 8 2 -103.910984739689695 @@ 8 3 -103.906708259694710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0577 % Double Excitation Contribution : 4.9423 % ||T1||/||T2|| : 4.3856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.971760 | +-----------------------------------------------------------------------------+ | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055435 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055435 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4190 % Double Excitation Contribution : 6.5810 % ||T1||/||T2|| : 3.7677 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 | 41 | | 0.655699 | | 7 2 | 1 1 | 25 | | 0.655699 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054064 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054064 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.060006 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.060006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.193307 Printed all double excitations greater than 0.051307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2932 % Double Excitation Contribution : 5.7068 % ||T1||/||T2|| : 4.0648 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 | 41 | | 0.657322 | | 6 3 | 2 1 | 42 | | -0.194420 | | 7 2 | 1 1 | 25 | | -0.657322 | | 7 2 | 2 1 | 26 | | -0.194420 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.059895 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.050285 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059895 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.050285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194209 Printed all double excitations greater than 0.047778 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= 1.099185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931859 25.357172 2 1.094903 29.793838 3 1.099179 29.910184 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.906713873055040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0577 % Double Excitation Contribution : 4.9423 % ||T1||/||T2|| : 4.3856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.971760 | +-----------------------------------------------------------------------------+ | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055435 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055435 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4190 % Double Excitation Contribution : 6.5810 % ||T1||/||T2|| : 3.7677 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 | 41 | | 0.655699 | | 7 2 | 1 1 | 25 | | 0.655699 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054064 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054064 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.060006 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.060006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.193307 Printed all double excitations greater than 0.051307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2932 % Double Excitation Contribution : 5.7068 % ||T1||/||T2|| : 4.0648 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 | 41 | | 0.657322 | | 6 3 | 2 1 | 42 | | -0.194420 | | 7 2 | 1 1 | 25 | | -0.657322 | | 7 2 | 2 1 | 26 | | -0.194420 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.059895 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.050285 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059895 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.050285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194209 Printed all double excitations greater than 0.047778 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= 1.094903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931859 25.357171 2 1.094912 29.794080 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.910980626002285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0577 % Double Excitation Contribution : 4.9423 % ||T1||/||T2|| : 4.3856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.971760 | +-----------------------------------------------------------------------------+ | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055434 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055434 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4241 % Double Excitation Contribution : 6.5759 % ||T1||/||T2|| : 3.7692 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 | 41 | | 0.655720 | | 7 2 | 1 1 | 25 | | 0.655720 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054036 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054036 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.059958 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.193312 Printed all double excitations greater than 0.051287 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.931859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931890 25.358029 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -104.074002497822235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1350 % Double Excitation Contribution : 4.8650 % ||T1||/||T2|| : 4.4221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.972154 | +-----------------------------------------------------------------------------+ | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.050778 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.054096 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.054096 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044113 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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= 1.101263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9185760305 24.9957252928 2 1.0876569407 29.5966509028 3 1.0962818039 29.8313453684 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.087316909805409 @@ 8 2 -103.918235999606352 @@ 8 3 -103.909611136430300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7648 % Double Excitation Contribution (+/-): 0.1581 % / 1.0771 % ||T1||/||T2|| : 8.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.984486 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1208 % Double Excitation Contribution (+/-): 0.5137 % / 1.3655 % ||T1||/||T2|| : 7.2259 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 | 41 | | 0.658395 | | 6 3 | 2 1 | 42 | | -0.221798 | | 7 2 | 1 1 | 25 | | 0.658395 | | 7 2 | 2 1 | 26 | | 0.221798 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029779 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3226 % Double Excitation Contribution (+/-): 0.7935 % / 1.8839 % ||T1||/||T2|| : 6.0291 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 | 41 | | 0.666780 | | 6 3 | 2 1 | 42 | | -0.200631 | | 7 2 | 1 1 | 25 | | -0.666780 | | 7 2 | 2 1 | 26 | | -0.200631 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.032772 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.032772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032726 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= 1.096282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918570 24.995563 2 1.087639 29.596150 3 1.096286 29.831449 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.909607328247219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7648 % Double Excitation Contribution (+/-): 0.1581 % / 1.0771 % ||T1||/||T2|| : 8.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.984485 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1208 % Double Excitation Contribution (+/-): 0.5137 % / 1.3655 % ||T1||/||T2|| : 7.2259 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 | 41 | | 0.658395 | | 6 3 | 2 1 | 42 | | -0.221798 | | 7 2 | 1 1 | 25 | | 0.658395 | | 7 2 | 2 1 | 26 | | 0.221798 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029779 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3262 % Double Excitation Contribution (+/-): 0.7927 % / 1.8811 % ||T1||/||T2|| : 6.0332 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 | 41 | | 0.666792 | | 6 3 | 2 1 | 42 | | -0.200634 | | 7 2 | 1 1 | 25 | | -0.666792 | | 7 2 | 2 1 | 26 | | -0.200634 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.032729 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.032729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032704 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= 1.087639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918560 24.995285 2 1.087658 29.596669 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.918235348242447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7648 % Double Excitation Contribution (+/-): 0.1581 % / 1.0771 % ||T1||/||T2|| : 8.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.984485 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1236 % Double Excitation Contribution (+/-): 0.5127 % / 1.3637 % ||T1||/||T2|| : 7.2315 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 | 41 | | 0.658412 | | 6 3 | 2 1 | 42 | | -0.221781 | | 7 2 | 1 1 | 25 | | 0.658412 | | 7 2 | 2 1 | 26 | | 0.221781 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029740 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027396 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.918560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918581 24.995871 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -104.087311567482018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7874 % Double Excitation Contribution (+/-): 0.1566 % / 1.0560 % ||T1||/||T2|| : 9.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.984572 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022024 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.5582614670 Total MP2 energy: -104.9852601634 Total CC2 energy: -104.9865598609 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5430987 | 14.77847 | 119196.382 | 95.97 | | ^1Ag | 2 | 0.5678253 | 15.45131 | 124623.242 | 96.87 | | ^1Ag | 3 | 0.6626503 | 18.03163 | 145434.935 | 95.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4780433 | 13.00822 | 104918.376 | 99.23 | | ^3Ag | 2 | 0.5524283 | 15.03234 | 121243.992 | 98.77 | | ^3Ag | 3 | 0.6501798 | 17.69229 | 142697.972 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5235882 | 14.24756 | 114914.319 | 95.52 | | ^1B3u | 2 | 0.6046053 | 16.45215 | 132695.527 | 96.92 | | ^1B3u | 3 | 0.9763003 | 26.56648 | 214273.149 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5054022 | 13.75269 | 110922.967 | 98.90 | | ^3B3u | 2 | 0.5633208 | 15.32874 | 123634.629 | 99.05 | | ^3B3u | 3 | 0.8993255 | 24.47189 | 197379.140 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5235882 | 14.24756 | 114914.319 | 95.52 | | ^1B2u | 2 | 0.6046053 | 16.45215 | 132695.527 | 96.92 | | ^1B2u | 3 | 0.9763003 | 26.56648 | 214273.149 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5054022 | 13.75269 | 110922.967 | 98.90 | | ^3B2u | 2 | 0.5633208 | 15.32874 | 123634.629 | 99.05 | | ^3B2u | 3 | 0.8993255 | 24.47189 | 197379.140 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9297034 | 25.29852 | 204046.319 | 96.34 | | ^1B1g | 2 | 1.0423149 | 28.36283 | 228761.674 | 95.91 | | ^1B1g | 3 | 1.0468686 | 28.48674 | 229761.097 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9239280 | 25.14136 | 202778.765 | 98.93 | | ^3B1g | 2 | 1.0362056 | 28.19659 | 227420.851 | 98.54 | | ^3B1g | 3 | 1.0476312 | 28.50749 | 229928.467 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5255126 | 14.29993 | 115336.684 | 96.35 | | ^1B1u | 2 | 0.5548552 | 15.09838 | 121776.632 | 95.52 | | ^1B1u | 3 | 0.6618102 | 18.00877 | 145250.559 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4797295 | 13.05410 | 105288.450 | 99.40 | | ^3B1u | 2 | 0.5543554 | 15.08478 | 121666.937 | 98.57 | | ^3B1u | 3 | 0.6515138 | 17.72859 | 142990.753 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5183137 | 14.10403 | 113756.702 | 96.91 | | ^1B2g | 2 | 0.5825931 | 15.85316 | 127864.400 | 95.81 | | ^1B2g | 3 | 0.9273682 | 25.23497 | 203533.791 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5093924 | 13.86127 | 111798.714 | 99.23 | | ^3B2g | 2 | 0.5667944 | 15.42326 | 124396.998 | 98.75 | | ^3B2g | 3 | 0.8944921 | 24.34037 | 196318.324 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5183137 | 14.10403 | 113756.702 | 96.91 | | ^1B3g | 2 | 0.5825931 | 15.85316 | 127864.400 | 95.81 | | ^1B3g | 3 | 0.9273682 | 25.23497 | 203533.791 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5093924 | 13.86127 | 111798.714 | 99.23 | | ^3B3g | 2 | 0.5667944 | 15.42326 | 124396.998 | 98.75 | | ^3B3g | 3 | 0.8944921 | 24.34037 | 196318.324 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9374726 | 25.50993 | 205751.447 | 97.47 | | ^1Au | 2 | 1.0962517 | 29.83053 | 240599.433 | 96.01 | | ^1Au | 3 | 1.0982112 | 29.88385 | 241029.495 | 96.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9235187 | 25.13022 | 202688.922 | 99.34 | | ^3Au | 2 | 1.0866162 | 29.56833 | 238484.690 | 98.65 | | ^3Au | 3 | 1.0989258 | 29.90329 | 241186.342 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.4434611796 2 ^1Ag -104.4187345856 3 ^1Ag -104.3239095319 1 ^3Ag -104.5085165619 2 ^3Ag -104.4341315813 3 ^3Ag -104.3363800567 1 ^1B3u -104.4629716925 2 ^1B3u -104.3819545481 3 ^1B3u -104.0102595500 1 ^3B3u -104.4811576310 2 ^3B3u -104.4232390390 3 ^3B3u -104.0872343179 1 ^1B2u -104.4629716927 2 ^1B2u -104.3819545481 3 ^1B2u -104.0102595500 1 ^3B2u -104.4811576311 2 ^3B2u -104.4232390391 3 ^3B2u -104.0872343180 1 ^1B1g -104.0568564178 2 ^1B1g -103.9442449718 3 ^1B1g -103.9396912648 1 ^3B1g -104.0626318184 2 ^3B1g -103.9503542129 3 ^3B1g -103.9389286704 1 ^1B1u -104.4610472587 2 ^1B1u -104.4317046962 3 ^1B1u -104.3247496130 1 ^3B1u -104.5068303791 2 ^3B1u -104.4322045005 3 ^3B1u -104.3350460449 1 ^1B2g -104.4682461865 2 ^1B2g -104.4039667801 3 ^1B2g -104.0591916647 1 ^3B2g -104.4771674338 2 ^3B2g -104.4197654287 3 ^3B2g -104.0920677500 1 ^1B3g -104.4682461866 2 ^1B3g -104.4039667802 3 ^1B3g -104.0591916648 1 ^3B3g -104.4771674338 2 ^3B3g -104.4197654288 3 ^3B3g -104.0920677501 1 ^1Au -104.0490872793 2 ^1Au -103.8903081725 3 ^1Au -103.8883486667 1 ^3Au -104.0630411714 2 ^3Au -103.8999436520 3 ^3Au -103.8876340200 Total SCF energy: -104.5582614670 Total RSTAR energy: -104.9865598609 Total CCSD energy: -104.9965424130 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5486432 | 14.92934 | 120413.267 | 95.81 | | ^1Ag | 2 | 0.5696243 | 15.50027 | 125018.090 | 96.39 | | ^1Ag | 3 | 0.6694353 | 18.21626 | 146924.056 | 95.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4788760 | 13.03088 | 105101.125 | 99.21 | | ^3Ag | 2 | 0.5561024 | 15.13232 | 122050.367 | 98.74 | | ^3Ag | 3 | 0.6548692 | 17.81990 | 143727.171 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5270641 | 14.34214 | 115677.189 | 95.36 | | ^1B3u | 2 | 0.6052273 | 16.46907 | 132832.045 | 96.36 | | ^1B3u | 3 | 0.9744477 | 26.51607 | 213866.547 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5059435 | 13.76742 | 111041.761 | 98.85 | | ^3B3u | 2 | 0.5649611 | 15.37337 | 123994.627 | 98.97 | | ^3B3u | 3 | 0.8983519 | 24.44540 | 197165.443 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5270641 | 14.34214 | 115677.189 | 95.36 | | ^1B2u | 2 | 0.6052273 | 16.46907 | 132832.045 | 96.36 | | ^1B2u | 3 | 0.9744477 | 26.51607 | 213866.547 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5059435 | 13.76742 | 111041.761 | 98.85 | | ^3B2u | 2 | 0.5649611 | 15.37337 | 123994.627 | 98.97 | | ^3B2u | 3 | 0.8983519 | 24.44540 | 197165.443 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9258323 | 25.19318 | 203196.711 | 95.48 | | ^1B1g | 2 | 1.0458233 | 28.45830 | 229531.683 | 95.63 | | ^1B1g | 3 | 1.0498944 | 28.56908 | 230425.190 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9199963 | 25.03437 | 201915.853 | 98.73 | | ^3B1g | 2 | 1.0388439 | 28.26838 | 227999.887 | 98.53 | | ^3B1g | 3 | 1.0506585 | 28.58987 | 230592.891 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5255473 | 14.30087 | 115344.303 | 95.64 | | ^1B1u | 2 | 0.5610267 | 15.26631 | 123131.129 | 95.40 | | ^1B1u | 3 | 0.6633850 | 18.05162 | 145596.172 | 96.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4799168 | 13.05920 | 105329.558 | 99.34 | | ^3B1u | 2 | 0.5595101 | 15.22504 | 122798.269 | 98.61 | | ^3B1u | 3 | 0.6531076 | 17.77196 | 143340.550 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5176527 | 14.08605 | 113611.626 | 96.29 | | ^1B2g | 2 | 0.5868275 | 15.96839 | 128793.738 | 95.66 | | ^1B2g | 3 | 0.9296991 | 25.29840 | 204045.363 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5083219 | 13.83214 | 111563.769 | 99.10 | | ^3B2g | 2 | 0.5695348 | 15.49783 | 124998.450 | 98.74 | | ^3B2g | 3 | 0.8959477 | 24.37998 | 196637.783 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5176527 | 14.08605 | 113611.626 | 96.29 | | ^1B3g | 2 | 0.5868275 | 15.96839 | 128793.738 | 95.66 | | ^1B3g | 3 | 0.9296991 | 25.29840 | 204045.363 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5083219 | 13.83214 | 111563.769 | 99.10 | | ^3B3g | 2 | 0.5695348 | 15.49783 | 124998.450 | 98.74 | | ^3B3g | 3 | 0.8959477 | 24.37998 | 196637.783 | 98.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9330106 | 25.38851 | 204772.152 | 96.28 | | ^1Au | 2 | 1.0991354 | 29.90900 | 241232.333 | 95.42 | | ^1Au | 3 | 1.1030351 | 30.01511 | 242088.230 | 96.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9191198 | 25.01052 | 201723.486 | 99.08 | | ^3Au | 2 | 1.0905991 | 29.67671 | 239358.832 | 98.73 | | ^3Au | 3 | 1.1012629 | 29.96689 | 241699.260 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.4478991938 2 ^1Ag -104.4269180762 3 ^1Ag -104.3271071532 1 ^3Ag -104.5176664466 2 ^3Ag -104.4404400167 3 ^3Ag -104.3416732311 1 ^1B3u -104.4694783532 2 ^1B3u -104.3913150784 3 ^1B3u -104.0220947161 1 ^3B3u -104.4905989187 2 ^3B3u -104.4315813196 3 ^3B3u -104.0981905478 1 ^1B2u -104.4694783532 2 ^1B2u -104.3913150784 3 ^1B2u -104.0220947161 1 ^3B2u -104.4905989187 2 ^3B2u -104.4315813196 3 ^3B2u -104.0981905478 1 ^1B1g -104.0707100670 2 ^1B1g -103.9507191026 3 ^1B1g -103.9466479880 1 ^3B1g -104.0765460871 2 ^3B1g -103.9576984820 3 ^3B1g -103.9458838870 1 ^1B1u -104.4709950945 2 ^1B1u -104.4355157048 3 ^1B1u -104.3331574349 1 ^3B1u -104.5166256325 2 ^3B1u -104.4370323238 3 ^3B1u -104.3434348065 1 ^1B2g -104.4788897525 2 ^1B2g -104.4097149577 3 ^1B2g -104.0668433217 1 ^3B2g -104.4882204732 2 ^3B2g -104.4270075638 3 ^3B2g -104.1005947439 1 ^1B3g -104.4788897524 2 ^1B3g -104.4097149577 3 ^1B3g -104.0668433217 1 ^3B3g -104.4882204732 2 ^3B3g -104.4270075637 3 ^3B3g -104.1005947439 1 ^1Au -104.0635318295 2 ^1Au -103.8974070194 3 ^1Au -103.8935072664 1 ^3Au -104.0774225744 2 ^3Au -103.9059433181 3 ^3Au -103.8952795442 Total SCF energy: -104.5582614670 Total RSTAR energy: -104.9965424130 Total CC3 energy: -105.0058929403 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5441750 | 14.80775 | 119432.601 | 94.49 | | ^1Ag | 2 | 0.5681945 | 15.46136 | 124704.279 | 95.52 | | ^1Ag | 3 | 0.6650305 | 18.09640 | 145957.323 | 93.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4784690 | 13.01980 | 105011.800 | 99.00 | | ^3Ag | 2 | 0.5542331 | 15.08145 | 121640.103 | 98.35 | | ^3Ag | 3 | 0.6517308 | 17.73450 | 143038.371 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5235608 | 14.24681 | 114908.318 | 93.89 | | ^1B3u | 2 | 0.6044245 | 16.44723 | 132655.843 | 95.47 | | ^1B3u | 3 | 0.9723287 | 26.45841 | 213401.485 | 94.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5045559 | 13.72967 | 110737.227 | 98.49 | | ^3B3u | 2 | 0.5639698 | 15.34640 | 123777.062 | 98.69 | | ^3B3u | 3 | 0.8968974 | 24.40582 | 196846.230 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5235608 | 14.24681 | 114908.318 | 93.89 | | ^1B2u | 2 | 0.6044245 | 16.44723 | 132655.843 | 95.47 | | ^1B2u | 3 | 0.9723287 | 26.45841 | 213401.485 | 94.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5045559 | 13.72967 | 110737.227 | 98.49 | | ^3B2u | 2 | 0.5639698 | 15.34640 | 123777.062 | 98.69 | | ^3B2u | 3 | 0.8968974 | 24.40582 | 196846.230 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9224600 | 25.10141 | 202456.565 | 93.98 | | ^1B1g | 2 | 1.0413149 | 28.33562 | 228542.204 | 93.74 | | ^1B1g | 3 | 1.0454976 | 28.44944 | 229460.206 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9177730 | 24.97388 | 201427.900 | 98.28 | | ^3B1g | 2 | 1.0349815 | 28.16328 | 227152.178 | 97.84 | | ^3B1g | 3 | 1.0460324 | 28.46399 | 229577.578 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5235924 | 14.24767 | 114915.247 | 94.60 | | ^1B1u | 2 | 0.5576295 | 15.17387 | 122385.533 | 93.97 | | ^1B1u | 3 | 0.6622106 | 18.01967 | 145338.425 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4801930 | 13.06672 | 105390.186 | 99.18 | | ^3B1u | 2 | 0.5569083 | 15.15425 | 122227.243 | 98.15 | | ^3B1u | 3 | 0.6522270 | 17.74800 | 143147.276 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5170638 | 14.07002 | 113482.380 | 95.44 | | ^1B2g | 2 | 0.5836561 | 15.88209 | 128097.711 | 94.31 | | ^1B2g | 3 | 0.9263175 | 25.20638 | 203303.194 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5084199 | 13.83481 | 111585.279 | 98.88 | | ^3B2g | 2 | 0.5672218 | 15.43489 | 124490.784 | 98.35 | | ^3B2g | 3 | 0.8921727 | 24.27725 | 195809.267 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5170638 | 14.07002 | 113482.380 | 95.44 | | ^1B3g | 2 | 0.5836561 | 15.88209 | 128097.711 | 94.31 | | ^1B3g | 3 | 0.9263175 | 25.20638 | 203303.194 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5084199 | 13.83481 | 111585.279 | 98.88 | | ^3B3g | 2 | 0.5672218 | 15.43489 | 124490.784 | 98.35 | | ^3B3g | 3 | 0.8921727 | 24.27725 | 195809.267 | 98.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9318904 | 25.35803 | 204526.309 | 95.14 | | ^1Au | 2 | 1.0949123 | 29.79408 | 240305.474 | 93.42 | | ^1Au | 3 | 1.0991791 | 29.91018 | 241241.918 | 94.29 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9185814 | 24.99587 | 201605.306 | 98.79 | | ^3Au | 2 | 1.0876576 | 29.59667 | 238713.247 | 98.12 | | ^3Au | 3 | 1.0962856 | 29.83145 | 240606.878 | 97.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.4617179650 2 ^1Ag -104.4376984323 3 ^1Ag -104.3408624380 1 ^3Ag -104.5274239680 2 ^3Ag -104.4516598438 3 ^3Ag -104.3541621642 1 ^1B3u -104.4823321175 2 ^1B3u -104.4014684404 3 ^1B3u -104.0335642225 1 ^3B3u -104.5013370045 2 ^3B3u -104.4419231429 3 ^3B3u -104.1089955142 1 ^1B2u -104.4823321175 2 ^1B2u -104.4014684404 3 ^1B2u -104.0335642225 1 ^3B2u -104.5013370045 2 ^3B2u -104.4419231429 3 ^3B2u -104.1089955142 1 ^1B1g -104.0834329468 2 ^1B1g -103.9645780316 3 ^1B1g -103.9603953041 1 ^3B1g -104.0881198909 2 ^3B1g -103.9709114522 3 ^3B1g -103.9598605196 1 ^1B1u -104.4823005436 2 ^1B1u -104.4482634162 3 ^1B1u -104.3436823463 1 ^3B1u -104.5256999156 2 ^3B1u -104.4489846404 3 ^3B1u -104.3536659548 1 ^1B2g -104.4888291688 2 ^1B2g -104.4222368184 3 ^1B2g -104.0795754206 1 ^3B2g -104.4974729953 2 ^3B2g -104.4386711854 3 ^3B2g -104.1137202683 1 ^1B3g -104.4888291688 2 ^1B3g -104.4222368184 3 ^1B3g -104.0795754206 1 ^3B3g -104.4974729953 2 ^3B3g -104.4386711854 3 ^3B3g -104.1137202683 1 ^1Au -104.0740024978 2 ^1Au -103.9109806260 3 ^1Au -103.9067138731 1 ^3Au -104.0873115675 2 ^3Au -103.9182353482 3 ^3Au -103.9096073282 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 64088.372 16065.017 Date and time (Linux) : Fri Jan 24 00:32:43 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 48 minutes 12 seconds Total wall time used in DALTON: 4 hours 27 minutes 46 seconds Date and time (Linux) : Fri Jan 24 00:32:43 2020 Host name : nazare053.cluster