************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:17:46 2020 Host name : nazare049.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.60000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 27.238885 0.000000 1.000000 0.000000 IC 27.238885 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 18553.59 MHz ( 0.618881 cm-1) @ Nuclear repulsion energy : 25.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.45 seconds Total CPU time used in HERMIT: 2.64 seconds Total wall time used in HERMIT: 0.68 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.384124 -1.680070 -0.797396 Huckel EHT eigenvalues for symmetry : 2 -0.771939 Huckel EHT eigenvalues for symmetry : 3 -0.771939 Huckel EHT eigenvalues for symmetry : 5 -26.382901 -1.506602 -0.619306 Huckel EHT eigenvalues for symmetry : 6 -0.688061 Huckel EHT eigenvalues for symmetry : 7 -0.688061 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.636036357 1.70D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002328 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.700858946 2.91D-01 -6.48D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002090 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.703992016 5.52D-02 -3.13D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002530 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.704265704 1.87D-02 -2.74D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002212 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.704284702 4.08D-03 -1.90D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.704285494 8.74D-04 -7.92D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002283 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.704285539 9.54D-05 -4.51D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002290 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.704285539 8.05D-06 -4.12D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002290 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.704285539 8.98D-07 -5.26D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.704285539296 8.98D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.44598211 -1.67301235 -0.65970494 0.44980655 0.67633144 1.49157973 1.65038934 1.99324909 2.15209895 4.01035428 4.30563562 5.06627582 5.19011363 5.20050849 5.97026036 10.93909368 11.83004739 11.83233113 11.91763211 14.12722304 14.87884187 14.90476911 15.03114157 2 B3u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127 4.47506356 5.12539867 5.24269883 11.76016542 11.87722873 14.29395971 14.85796429 14.93897781 15.14546190 31.13528909 33.78368889 3 B2u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127 4.47506356 5.12539867 5.24269883 11.76016542 11.87722873 14.29395971 14.85796429 14.93897781 15.14546190 31.13528909 33.78368889 4 B1g 1.49157973 4.30563562 5.20050849 11.83004739 11.91763211 14.87884187 15.03114157 31.20942141 5 B1u -26.44584231 -1.55241939 -0.06857796 0.51672128 0.86762543 1.65880859 2.01810652 2.29193910 3.02647848 4.63116105 5.09949556 5.21447213 5.31453404 5.49916093 6.90432994 11.26267646 11.88098547 11.91793488 12.20108361 14.49532471 14.83755711 14.90449268 6 B2g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869 4.86775708 5.22889335 5.78176544 11.88347077 11.98073123 14.31653559 14.87210965 15.16545020 15.64367761 31.51413637 34.07455865 7 B3g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869 4.86775708 5.22889335 5.78176544 11.88347077 11.98073123 14.31653559 14.87210965 15.16545020 15.64367761 31.51413637 34.07455865 8 Au 1.65880859 4.63116105 5.31453404 11.88098547 11.91793488 14.90449268 15.22055885 31.32610392 E(LUMO) : -0.06857796 au (symmetry 5) - E(HOMO) : -0.65970494 au (symmetry 1) ------------------------------------------ gap : 0.59112698 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.582 0.300 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.704285539296 @ Nuclear repulsion: 25.312500000000 @ Electronic energy: -224.016785539296 @ Final gradient norm: 0.000000897874 Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0046 0.0012 0.0872 -0.0201 0.0000 0.0693 2 F :s 0.0038 0.6716 0.1080 0.0488 -0.0237 0.0000 0.5350 3 F :s -0.0002 0.0050 -0.0002 -0.8725 0.2441 0.0000 -0.5973 4 F :s -0.0013 0.0005 0.0027 0.0576 -0.0500 -0.0000 0.7385 5 F :s -0.0017 -0.0168 0.0436 3.1367 -0.5267 -0.0000 0.7914 6 F :pz -0.0033 -0.0373 0.6251 -0.0555 -0.2884 0.0000 -0.3222 7 F :pz 0.0017 0.0027 -0.0128 0.1034 0.6194 -0.0000 0.0224 8 F :pz 0.0021 -0.0096 0.0365 -0.4784 -2.9200 0.0000 -0.1269 9 F :pz 0.0007 0.0047 0.0160 0.2959 1.2838 -0.0000 0.2854 10 F :dxx -0.0006 0.0016 0.0007 -0.0321 0.0076 -0.0033 -0.0181 11 F :dyy -0.0006 0.0016 0.0007 -0.0321 0.0076 0.0033 -0.0181 12 F :dzz -0.0001 0.0010 -0.0009 -0.0318 0.0079 -0.0000 -0.0272 13 F :dxx 0.0014 -0.0018 0.0006 -0.0587 0.0120 -0.0290 -0.0265 14 F :dyy 0.0014 -0.0018 0.0006 -0.0587 0.0120 0.0290 -0.0265 15 F :dzz -0.0008 0.0012 -0.0028 -0.0638 0.0309 0.0000 -0.0724 16 F :dxx 0.0001 0.0017 0.0006 -0.5705 0.1386 -0.3641 -0.1669 17 F :dyy 0.0001 0.0017 0.0006 -0.5705 0.1386 0.3641 -0.1669 18 F :dzz 0.0001 0.0056 -0.0172 -0.5814 0.1907 -0.0000 -0.6474 19 F :fxxz -0.0001 -0.0002 0.0002 0.0022 0.0152 -0.0011 -0.0023 20 F :fyyz -0.0001 -0.0002 0.0002 0.0022 0.0152 0.0011 -0.0023 21 F :fzzz -0.0001 -0.0001 0.0008 0.0030 0.0119 -0.0000 0.0022 22 F :fxxz -0.0001 0.0012 -0.0037 0.0535 0.2903 0.0081 0.0264 23 F :fyyz -0.0001 0.0012 -0.0037 0.0535 0.2903 -0.0081 0.0264 24 F :fzzz -0.0001 -0.0003 -0.0001 0.0491 0.3050 -0.0000 0.0028 25 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 0.0079 -0.0095 26 F :g500 -0.0003 0.0007 0.0001 -0.0215 0.0067 0.0000 -0.0191 27 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 0.0071 -0.0131 28 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 -0.0079 -0.0095 29 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 -0.0071 -0.0131 30 F :g500 0.0000 0.0002 -0.0002 -0.0100 0.0009 -0.0000 -0.0028 Orbital 8 9 10 11 12 13 1 F :s -0.2241 0.0044 0.1307 0.0000 0.3796 0.0854 2 F :s -1.2899 -0.0037 0.3581 0.0000 0.8112 0.1907 3 F :s 2.2427 0.0644 -1.5447 -0.0000 -5.2130 -1.4114 4 F :s -2.3611 -0.0110 2.3701 0.0000 8.4310 2.2722 5 F :s -3.5286 -0.0287 0.9377 0.0000 2.7256 0.7248 6 F :pz -0.0879 0.7296 0.0574 0.0000 -0.2269 0.4410 7 F :pz -0.0147 1.7144 -0.5089 -0.0000 0.4382 -1.2197 8 F :pz 0.0152 -7.3701 3.2393 -0.0000 -2.4070 6.2856 9 F :pz 0.1353 0.9070 -0.3793 -0.0000 0.2580 -0.7031 10 F :dxx 0.0753 0.0007 -0.0585 -0.0045 -0.1581 -0.0167 11 F :dyy 0.0753 0.0007 -0.0585 0.0045 -0.1581 -0.0167 12 F :dzz 0.0707 -0.0038 -0.0405 -0.0000 -0.1658 -0.0797 13 F :dxx 0.1679 0.0049 -0.0996 -0.0045 -0.3819 -0.0895 14 F :dyy 0.1679 0.0049 -0.0996 0.0045 -0.3819 -0.0895 15 F :dzz 0.1502 0.0132 -0.1337 -0.0000 -0.4077 -0.1586 16 F :dxx 1.3404 0.1215 -0.4190 -0.0042 -1.3778 -0.4755 17 F :dyy 1.3404 0.1215 -0.4190 0.0042 -1.3778 -0.4755 18 F :dzz 1.0381 -0.1373 -0.4924 -0.0000 -1.3252 -0.1875 19 F :fxxz -0.0001 0.0330 -0.0573 0.0351 0.0282 -0.0529 20 F :fyyz -0.0001 0.0330 -0.0573 -0.0351 0.0282 -0.0529 21 F :fzzz -0.0012 0.0301 -0.0184 0.0000 0.0245 -0.0604 22 F :fxxz -0.0098 0.7786 -0.2032 -0.3629 0.3301 -0.9888 23 F :fyyz -0.0098 0.7786 -0.2032 0.3629 0.3301 -0.9888 24 F :fzzz -0.0002 0.8074 -0.6125 0.0000 0.3779 -0.8712 25 F :g500 0.0248 -0.0004 -0.0249 -0.0033 -0.0562 -0.0014 26 F :g500 0.0495 -0.0009 -0.0498 -0.0000 -0.1124 -0.0027 27 F :g500 0.0545 0.0037 -0.0379 -0.0009 -0.1182 -0.0465 28 F :g500 0.0248 -0.0004 -0.0249 0.0033 -0.0562 -0.0014 29 F :g500 0.0545 0.0037 -0.0379 0.0009 -0.1182 -0.0465 30 F :g500 0.0276 0.0001 -0.0033 -0.0000 -0.0597 -0.0378 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687 2 F :px -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462 3 F :px -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878 4 F :px -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692 5 F :dxz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451 6 F :dxz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069 7 F :dxz -0.0063 0.0150 -0.6569 0.1145 -0.0762 0.0000 0.1536 8 F :fxxx 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719 9 F :fxyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719 10 F :fxzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687 11 F :fxxx -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107 12 F :fxyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107 13 F :fxzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231 14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294 15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294 16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280 Orbital 8 9 10 11 1 F :px -0.1920 0.0798 0.0000 5.3349 2 F :px 0.3583 -0.0170 -0.0000 -2.5371 3 F :px -1.9315 -0.2723 -0.0000 -5.8876 4 F :px 0.2239 0.0117 -0.0000 -1.0782 5 F :dxz -0.1415 0.0211 0.0000 0.0073 6 F :dxz -0.0497 -0.1407 -0.0000 -0.1987 7 F :dxz 0.4267 0.0202 -0.0000 -0.0091 8 F :fxxx 0.0217 0.0097 0.0002 0.0539 9 F :fxyy 0.0217 0.0097 -0.0007 0.0539 10 F :fxzz 0.0169 -0.0101 0.0000 0.0175 11 F :fxxx 0.2844 0.0330 -0.0006 0.5698 12 F :fxyy 0.2844 0.0330 0.0018 0.5698 13 F :fxzz 0.3329 0.0199 0.0000 0.5893 14 F :g500 -0.0896 0.1784 -0.1443 0.0232 15 F :g500 -0.0896 0.1784 0.4330 0.0232 16 F :g500 -0.0921 -0.2024 0.0000 0.0266 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687 2 F :py -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462 3 F :py -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878 4 F :py -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692 5 F :dyz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451 6 F :dyz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069 7 F :dyz -0.0063 0.0150 -0.6569 0.1145 -0.0762 -0.0000 0.1536 8 F :fxxy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719 9 F :fyyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719 10 F :fyzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687 11 F :fxxy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107 12 F :fyyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107 13 F :fyzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231 14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294 15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294 16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280 Orbital 8 9 10 11 1 F :py -0.1920 0.0798 0.0000 5.3349 2 F :py 0.3583 -0.0170 -0.0000 -2.5371 3 F :py -1.9315 -0.2723 -0.0000 -5.8876 4 F :py 0.2239 0.0117 -0.0000 -1.0782 5 F :dyz -0.1415 0.0211 0.0000 0.0073 6 F :dyz -0.0497 -0.1407 -0.0000 -0.1987 7 F :dyz 0.4267 0.0202 -0.0000 -0.0091 8 F :fxxy 0.0217 0.0097 -0.0007 0.0539 9 F :fyyy 0.0217 0.0097 0.0002 0.0539 10 F :fyzz 0.0169 -0.0101 0.0000 0.0175 11 F :fxxy 0.2844 0.0330 0.0018 0.5698 12 F :fyyy 0.2844 0.0330 -0.0006 0.5698 13 F :fyzz 0.3329 0.0199 0.0000 0.5893 14 F :g500 -0.0896 0.1784 0.4330 0.0232 15 F :g500 -0.0896 0.1784 -0.1443 0.0232 16 F :g500 -0.0921 -0.2024 0.0000 0.0266 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0090 -0.1486 0.0013 -0.0000 -0.1799 0.0325 2 F :dxy 0.0580 -0.0091 -0.0400 0.0174 0.0000 3.9817 -0.5518 3 F :dxy 0.7282 -0.0084 0.4811 -0.0100 0.0000 0.1073 -0.0300 4 F :fxyz 0.0022 0.0701 -0.0031 0.0081 0.0000 0.1029 0.8057 5 F :fxyz -0.0163 -0.7258 0.0665 0.0082 -0.0000 -0.0371 -0.3368 6 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 -0.2041 -0.5032 0.0717 7 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 0.2041 -0.5032 0.0717 8 F :g500 -0.0142 -0.0019 -0.0973 0.4609 -0.0000 -0.5087 0.0643 Orbital 8 1 F :dxy -3.7863 2 F :dxy 15.3330 3 F :dxy -0.4371 6 F :g500 -1.6359 7 F :g500 -1.6359 8 F :g500 -1.6343 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0017 0.0509 0.0808 0.0000 0.1437 2 F :s 0.0038 0.7054 -0.1335 0.0239 0.1232 0.0000 0.8606 3 F :s -0.0001 0.0105 -0.0189 -0.5078 -0.9451 0.0000 -1.4215 4 F :s -0.0014 -0.0031 0.0148 0.1343 -0.7442 -0.0000 1.7931 5 F :s -0.0016 -0.0054 -0.0839 1.4161 6.1866 0.0000 1.5238 6 F :pz -0.0032 0.0548 0.7026 -0.3209 0.1523 0.0000 0.4947 7 F :pz 0.0017 -0.0006 0.0285 0.4015 -0.4476 -0.0000 1.0637 8 F :pz 0.0018 -0.0052 -0.1382 -1.8856 1.9282 0.0000 -4.6345 9 F :pz 0.0007 -0.0056 0.2258 1.2141 -2.2709 -0.0000 0.8248 10 F :dxx -0.0006 0.0021 -0.0013 -0.0192 -0.0285 -0.0033 -0.0473 11 F :dyy -0.0006 0.0021 -0.0013 -0.0192 -0.0285 0.0033 -0.0473 12 F :dzz -0.0001 0.0007 -0.0003 -0.0177 -0.0340 0.0000 -0.0451 13 F :dxx 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 -0.0343 -0.0884 14 F :dyy 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 0.0343 -0.0884 15 F :dzz -0.0008 0.0007 -0.0014 -0.0403 -0.0630 0.0000 -0.1341 16 F :dxx 0.0001 0.0043 -0.0084 -0.3003 -0.7995 -0.3803 -0.6372 17 F :dyy 0.0001 0.0043 -0.0084 -0.3003 -0.7995 0.3803 -0.6372 18 F :dzz 0.0002 0.0008 -0.0011 -0.3417 -0.7728 0.0000 -0.9667 19 F :fxxz -0.0001 -0.0000 0.0010 0.0095 -0.0066 0.0011 0.0214 20 F :fyyz -0.0001 -0.0000 0.0010 0.0095 -0.0066 -0.0011 0.0214 21 F :fzzz -0.0001 0.0001 0.0016 0.0091 -0.0072 -0.0000 0.0225 22 F :fxxz -0.0001 0.0002 0.0162 0.1949 -0.1974 -0.0069 0.5045 23 F :fyyz -0.0001 0.0002 0.0162 0.1949 -0.1974 0.0069 0.5045 24 F :fzzz -0.0001 0.0006 0.0165 0.1935 -0.1909 -0.0000 0.4961 25 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 0.0078 -0.0193 26 F :g500 -0.0003 0.0009 -0.0007 -0.0136 -0.0189 0.0000 -0.0387 27 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 0.0078 -0.0299 28 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 -0.0078 -0.0193 29 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 -0.0078 -0.0299 30 F :g500 0.0000 0.0001 0.0001 -0.0047 -0.0129 -0.0000 -0.0103 Orbital 8 9 10 11 12 1 F :s 0.1803 -0.0680 -0.0000 -0.2938 -0.0260 2 F :s 1.0217 -0.4193 0.0000 -0.5840 -0.2144 3 F :s -1.9975 0.9334 0.0000 4.2331 -0.1553 4 F :s 0.8388 -1.5029 -0.0000 -6.8304 0.6417 5 F :s 6.9332 -0.4808 -0.0000 -2.3269 -0.7279 6 F :pz -0.1580 0.3079 -0.0000 0.2771 0.6223 7 F :pz -0.6860 2.0544 0.0000 -0.6887 -1.0182 8 F :pz 2.7958 -7.9249 -0.0000 3.9476 4.3901 9 F :pz -1.8335 0.1934 0.0000 -0.4021 -0.1467 10 F :dxx -0.0600 0.0251 -0.0099 0.1427 -0.0286 11 F :dyy -0.0600 0.0251 0.0099 0.1427 -0.0286 12 F :dzz -0.0613 0.0174 0.0000 0.0937 0.0727 13 F :dxx -0.1758 0.0416 -0.0053 0.3122 -0.0028 14 F :dyy -0.1758 0.0416 0.0053 0.3122 -0.0028 15 F :dzz -0.0826 0.1289 -0.0000 0.3349 -0.0505 16 F :dxx -1.5854 0.2071 0.0179 1.0717 0.1816 17 F :dyy -1.5854 0.2071 -0.0179 1.0717 0.1816 18 F :dzz -0.9879 1.1913 0.0000 1.2156 -0.2689 19 F :fxxz -0.0079 0.0240 -0.0309 -0.0412 -0.0392 20 F :fyyz -0.0079 0.0240 0.0309 -0.0412 -0.0392 21 F :fzzz -0.0110 0.0236 0.0000 -0.0449 -0.0305 22 F :fxxz -0.3021 0.8226 0.3690 -0.6279 -0.5438 23 F :fyyz -0.3021 0.8226 -0.3690 -0.6279 -0.5438 24 F :fzzz -0.2794 0.8685 0.0000 -0.5558 -0.7289 25 F :g500 -0.0174 0.0157 -0.0070 0.0562 -0.0200 26 F :g500 -0.0347 0.0314 -0.0000 0.1124 -0.0400 27 F :g500 -0.0465 0.0061 -0.0056 0.0801 0.0306 28 F :g500 -0.0174 0.0157 0.0070 0.0562 -0.0200 29 F :g500 -0.0465 0.0061 0.0056 0.0801 0.0306 30 F :g500 -0.0310 -0.0032 0.0000 0.0247 0.0408 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761 2 F :px -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513 3 F :px -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618 4 F :px -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861 5 F :dxz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488 6 F :dxz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089 7 F :dxz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234 8 F :fxxx 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667 9 F :fxyy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667 10 F :fxzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774 11 F :fxxx 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996 12 F :fxyy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996 13 F :fxzz 0.0011 0.2732 -0.1774 -0.8086 0.0000 -0.6969 -0.9421 14 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299 15 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299 16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296 Orbital 8 9 10 11 1 F :px -0.0561 -0.0000 0.0037 5.2978 2 F :px 0.3119 0.0000 0.0721 -2.4438 3 F :px -1.4373 0.0000 -0.3692 -6.0514 4 F :px -0.0435 0.0000 0.0275 -1.0115 5 F :dxz -0.1447 0.0000 0.0080 -0.0119 6 F :dxz 0.0095 -0.0000 -0.2018 0.1760 7 F :dxz 0.7458 -0.0000 0.0720 0.0134 8 F :fxxx 0.0071 0.0009 0.0136 0.0481 9 F :fxyy 0.0071 -0.0027 0.0136 0.0481 10 F :fxzz 0.0275 0.0000 -0.0349 0.0200 11 F :fxxx 0.2803 -0.0003 0.0504 0.5919 12 F :fxyy 0.2803 0.0009 0.0504 0.5919 13 F :fxzz -0.1221 -0.0000 0.0280 0.5944 14 F :g500 -0.0861 -0.1443 -0.1442 -0.0225 15 F :g500 -0.0861 0.4330 -0.1442 -0.0225 16 F :g500 -0.1007 -0.0000 0.2369 -0.0208 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761 2 F :py -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513 3 F :py -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618 4 F :py -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861 5 F :dyz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488 6 F :dyz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089 7 F :dyz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234 8 F :fxxy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667 9 F :fyyy 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667 10 F :fyzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774 11 F :fxxy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996 12 F :fyyy 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996 13 F :fyzz 0.0011 0.2732 -0.1774 -0.8086 -0.0000 -0.6969 -0.9421 14 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299 15 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299 16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296 Orbital 8 9 10 11 1 F :py -0.0561 0.0000 0.0037 5.2978 2 F :py 0.3119 -0.0000 0.0721 -2.4438 3 F :py -1.4373 -0.0000 -0.3692 -6.0514 4 F :py -0.0435 0.0000 0.0275 -1.0115 5 F :dyz -0.1447 0.0000 0.0080 -0.0119 6 F :dyz 0.0095 -0.0000 -0.2018 0.1760 7 F :dyz 0.7458 -0.0000 0.0720 0.0134 8 F :fxxy 0.0071 -0.0027 0.0136 0.0481 9 F :fyyy 0.0071 0.0009 0.0136 0.0481 10 F :fyzz 0.0275 0.0000 -0.0349 0.0200 11 F :fxxy 0.2803 0.0009 0.0504 0.5919 12 F :fyyy 0.2803 -0.0003 0.0504 0.5919 13 F :fyzz -0.1221 -0.0000 0.0280 0.5944 14 F :g500 -0.0861 0.4330 -0.1442 -0.0225 15 F :g500 -0.0861 -0.1443 -0.1442 -0.0225 16 F :g500 -0.1007 0.0000 0.2369 -0.0208 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0065 -0.0199 -0.1542 -0.0049 -0.0000 -0.1872 0.0468 2 F :dxy 0.0685 -0.0107 -0.0257 -0.0230 0.0000 3.9791 -0.8017 3 F :dxy 0.7606 0.0358 0.5395 0.0142 0.0000 0.1231 -0.0437 4 F :fxyz -0.0023 -0.0618 0.0089 -0.0171 -0.0000 -0.1515 -0.8058 5 F :fxyz 0.0138 0.7381 -0.1268 -0.0036 0.0000 0.0607 0.3664 6 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 -0.2041 -0.5049 0.1045 7 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 0.2041 -0.5049 0.1045 8 F :g500 -0.0155 -0.0112 -0.1037 0.4646 -0.0000 -0.5009 0.0893 Orbital 8 1 F :dxy -3.7909 2 F :dxy 15.3418 3 F :dxy -0.4641 5 F :fxyz 0.0105 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6368 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Wed Jan 22 20:17:47 2020 Host name : nazare049.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4460 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4458 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3119087900005297 Iter. 1: Coupled cluster CC2 energy : -199.3118824785618699 Iter. 2: Coupled cluster CC2 energy : -199.3237258588940222 Iter. 3: Coupled cluster CC2 energy : -199.3272601124954519 Iter. 4: Coupled cluster CC2 energy : -199.3271956619207970 Iter. 5: Coupled cluster CC2 energy : -199.3271752844723608 Iter. 6: Coupled cluster CC2 energy : -199.3271906385191130 Iter. 7: Coupled cluster CC2 energy : -199.3271911705990078 Iter. 8: Coupled cluster CC2 energy : -199.3271909580278987 Iter. 9: Coupled cluster CC2 energy : -199.3271909390148267 Iter. 10: Coupled cluster CC2 energy : -199.3271909463650786 CC2 energy converged to within 0.10D-07 is -199.327190946365 Final 2-norm of the CC vector function: 5.72123716D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7042855393 Total MP2 energy: -199.3119087900 Total CC2 energy: -199.3271909464 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8220316096 22.3686179611 2 0.8333318941 22.6761143441 3 0.8571282858 23.3236471015 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.505159336781446 @@ 1 2 -198.493859052288968 @@ 1 3 -198.470062660587899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4825 % Double Excitation Contribution : 9.5175 % ||T1||/||T2|| : 3.0833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.666958 | | 3 3 | 1 1 | 70 | | -0.666981 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.063093 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.063097 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.171072 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.171084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190245 Printed all double excitations greater than 0.061701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3785 % Double Excitation Contribution : 11.6215 % ||T1||/||T2|| : 2.7577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.281455 | | 2 2 | 1 1 | 55 | | -0.560422 | | 3 3 | 1 1 | 70 | | -0.560427 | | 6 6 | 1 1 | 113 | | 0.266533 | | 7 7 | 1 1 | 128 | | 0.266535 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.090781 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.090782 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.171625 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.171627 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.068930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.188020 Printed all double excitations greater than 0.068181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1132 % Double Excitation Contribution : 4.8868 % ||T1||/||T2|| : 4.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.914389 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | 1513 | -0.044575 | | 3 1 3 1 | 1 1 1 2 | 70 28 | 2443 | -0.044575 | | 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.051043 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.088013 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.045911 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.045911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7864023237 21.3990957748 2 0.8102425677 22.0478218129 3 0.8227545759 22.3882908763 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.540788622629861 @@ 1 2 -198.516948378667223 @@ 1 3 -198.504436370430625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2552 % Double Excitation Contribution (+/-): 1.1522 % / 1.5926 % ||T1||/||T2|| : 5.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.654048 | | 3 3 | 1 1 | 70 | | 0.654048 | | 5 5 | 1 1 | 85 | | 0.207586 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.061632 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.061632 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.074355 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.074355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2724 % Double Excitation Contribution (+/-): 1.5165 % / 2.2111 % ||T1||/||T2|| : 5.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.691071 | | 3 3 | 1 1 | 70 | | 0.691071 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.075293 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.075293 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.082620 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.082620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3971 % Double Excitation Contribution (+/-): 0.3808 % / 1.2222 % ||T1||/||T2|| : 7.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.627007 | | 5 5 | 1 1 | 85 | | -0.730195 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.055248 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.035380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0869321418 2.3655439109 2 0.7205126445 19.6061463977 3 0.7479918889 20.3538946749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.240258804559403 @@ 2 2 -198.606678301860825 @@ 2 3 -198.579199057460329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8031 % Double Excitation Contribution : 7.1969 % ||T1||/||T2|| : 3.5909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.957126 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.211599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192669 Printed all double excitations greater than 0.053654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6461 % Double Excitation Contribution : 12.3539 % ||T1||/||T2|| : 2.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.805182 | | 5 6 | 2 1 | 82 | | -0.466895 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.158850 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.187239 Printed all double excitations greater than 0.070296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8355 % Double Excitation Contribution : 6.1645 % ||T1||/||T2|| : 3.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.505853 | | 5 6 | 2 1 | 82 | | 0.820703 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.140906 | | 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.058083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049657 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0516119122 1.4044315739 2 0.7088723131 19.2893968663 3 0.7297769885 19.8582420228 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.275579034120796 @@ 2 2 -198.618318633312242 @@ 2 3 -198.597413957821999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1791 % Double Excitation Contribution (+/-): 0.3454 % / 1.4755 % ||T1||/||T2|| : 7.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.982430 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.088877 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0975 % Double Excitation Contribution (+/-): 1.5893 % / 2.3131 % ||T1||/||T2|| : 4.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.969097 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.105316 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.115362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2283 % Double Excitation Contribution (+/-): 1.4960 % / 2.2757 % ||T1||/||T2|| : 5.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.972163 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.097942 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.103144 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.042555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038842 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0869321418 2.3655439109 2 0.7205126445 19.6061463977 3 0.7479918889 20.3538946749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.240258804559403 @@ 3 2 -198.606678301860853 @@ 3 3 -198.579199057460329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8031 % Double Excitation Contribution : 7.1969 % ||T1||/||T2|| : 3.5909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.957126 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.211599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192669 Printed all double excitations greater than 0.053654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6461 % Double Excitation Contribution : 12.3539 % ||T1||/||T2|| : 2.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.805182 | | 5 7 | 2 1 | 90 | | -0.466895 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.158850 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.187239 Printed all double excitations greater than 0.070296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8355 % Double Excitation Contribution : 6.1645 % ||T1||/||T2|| : 3.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.505853 | | 5 7 | 2 1 | 90 | | 0.820703 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.140906 | | 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.058083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049657 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0516119122 1.4044315739 2 0.7088723131 19.2893968663 3 0.7297769885 19.8582420228 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.275579034120796 @@ 3 2 -198.618318633312271 @@ 3 3 -198.597413957821999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1791 % Double Excitation Contribution (+/-): 0.3454 % / 1.4755 % ||T1||/||T2|| : 7.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.982430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.088877 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0975 % Double Excitation Contribution (+/-): 1.5893 % / 2.3131 % ||T1||/||T2|| : 4.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.969097 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.105316 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.115362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2283 % Double Excitation Contribution (+/-): 1.4960 % / 2.2757 % ||T1||/||T2|| : 5.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.972163 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.097942 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.103144 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.042555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038842 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8220317723 22.3686223890 2 0.8230718955 22.3969255806 3 0.8941874612 24.3320785627 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.505159174057894 @@ 4 2 -198.504119050876795 @@ 4 3 -198.433003485154074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9258 % Double Excitation Contribution : 10.0742 % ||T1||/||T2|| : 2.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.664914 | | 3 2 | 1 1 | 17 | | 0.664914 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.170551 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.170551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189658 Printed all double excitations greater than 0.063480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1998 % Double Excitation Contribution : 9.8002 % ||T1||/||T2|| : 3.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.666912 | | 3 2 | 1 1 | 17 | | 0.666912 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.170161 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.170161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189947 Printed all double excitations greater than 0.062611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5793 % Double Excitation Contribution : 7.4207 % ||T1||/||T2|| : 3.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.668163 | | 7 6 | 1 1 | 55 | | -0.668163 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.138799 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.138799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192436 Printed all double excitations greater than 0.054482 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8102436797 22.0478520725 2 0.8229179524 22.3927365752 3 0.8821785806 24.0053002989 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.516947266647406 @@ 4 2 -198.504272993995016 @@ 4 3 -198.445012365752405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2724 % Double Excitation Contribution (+/-): 1.5165 % / 2.2111 % ||T1||/||T2|| : 5.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.691071 | | 3 2 | 1 1 | 17 | | 0.691071 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.075292 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.075292 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.082620 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.082620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5868 % Double Excitation Contribution (+/-): 1.8044 % / 2.6088 % ||T1||/||T2|| : 4.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.686654 | | 3 2 | 1 1 | 17 | | 0.686654 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.080035 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.080035 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.087543 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.087543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3783 % Double Excitation Contribution (+/-): 1.4862 % / 2.1355 % ||T1||/||T2|| : 5.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.692251 | | 7 6 | 1 1 | 55 | | 0.692251 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.069147 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.075098 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.069147 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.075098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038062 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577301494 12.4554709593 2 0.7704045502 20.9637742138 3 0.8158361040 22.2000296773 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.869460796985322 @@ 5 2 -198.556786396120714 @@ 5 3 -198.511354842403108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4039 % Double Excitation Contribution : 3.5961 % ||T1||/||T2|| : 5.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.226537 | | 3 7 | 1 1 | 129 | | 0.226537 | | 5 1 | 1 2 | 29 | | 0.909223 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.041598 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062810 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.054910 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.043110 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.043109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6735 % Double Excitation Contribution : 8.3265 % ||T1||/||T2|| : 3.3181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.675591 | | 3 7 | 1 1 | 129 | | 0.675589 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.149076 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.149076 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.074119 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.074119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7995 % Double Excitation Contribution : 10.2005 % ||T1||/||T2|| : 2.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.585013 | | 3 7 | 1 1 | 129 | | 0.585010 | | 5 1 | 1 2 | 29 | | -0.210394 | | 5 1 | 2 2 | 30 | | -0.294711 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.157809 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.157810 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075986 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075985 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068911 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.189525 Printed all double excitations greater than 0.063876 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1035082760 2.8166034663 2 0.7399279176 20.1344628528 3 0.7591102948 20.6564418907 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.223682670394453 @@ 5 2 -198.587263028789266 @@ 5 3 -198.568080651520830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5164 % Double Excitation Contribution (+/-): 0.1177 % / 0.3659 % ||T1||/||T2|| : 14.3454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.986157 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.016095 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.016837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1810 % Double Excitation Contribution (+/-): 1.2393 % / 1.5797 % ||T1||/||T2|| : 5.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684306 | | 3 7 | 1 1 | 129 | | 0.684283 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.070656 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.070653 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.063193 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.063190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7261 % Double Excitation Contribution (+/-): 1.3237 % / 1.9502 % ||T1||/||T2|| : 5.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.692889 | | 3 7 | 1 1 | 129 | | 0.692926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.073936 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.073940 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.068042 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.068044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036188 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1457070605 3.9648908062 2 0.6695327778 18.2189136592 3 0.7937409854 21.5987909173 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.181483885834297 @@ 6 2 -198.657658168517941 @@ 6 3 -198.533449960949810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3212 % Double Excitation Contribution : 8.6788 % ||T1||/||T2|| : 3.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.949855 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.239299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.191124 Printed all double excitations greater than 0.058920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2406 % Double Excitation Contribution : 8.7594 % ||T1||/||T2|| : 3.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.946903 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.079215 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.209645 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.063962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191040 Printed all double excitations greater than 0.059192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1586 % Double Excitation Contribution : 9.8414 % ||T1||/||T2|| : 3.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 32 | | 0.938510 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.225239 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | -0.064353 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.065809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189904 Printed all double excitations greater than 0.062742 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** 3 8.77959200D-01 1.09566463D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11982104 2 0.65862471 3 0.87795920 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01095665 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197128677 3.2575528382 2 0.6580460603 17.9063441733 3 0.7844461233 21.3458648531 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.207478078651008 @@ 6 2 -198.669144886114282 @@ 6 3 -198.542744823065135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9613 % Double Excitation Contribution (+/-): 0.3275 % / 1.7112 % ||T1||/||T2|| : 6.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.981868 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.099425 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5698 % Double Excitation Contribution (+/-): 1.3880 % / 2.0421 % ||T1||/||T2|| : 5.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.973427 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.103201 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.095106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7375 % Double Excitation Contribution (+/-): 1.6998 % / 2.5627 % ||T1||/||T2|| : 4.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 32 | | 0.970524 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.108616 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.115749 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | -0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041292 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1457070605 3.9648908062 2 0.6695327778 18.2189136592 3 0.7937409854 21.5987909173 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.181483885834297 @@ 7 2 -198.657658168517941 @@ 7 3 -198.533449960949838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3212 % Double Excitation Contribution : 8.6788 % ||T1||/||T2|| : 3.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.949855 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.239299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.191124 Printed all double excitations greater than 0.058920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2406 % Double Excitation Contribution : 8.7594 % ||T1||/||T2|| : 3.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.946903 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.079215 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.209645 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.063962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191040 Printed all double excitations greater than 0.059192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1586 % Double Excitation Contribution : 9.8414 % ||T1||/||T2|| : 3.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 40 | | 0.938510 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.225239 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | -0.064353 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.065809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189904 Printed all double excitations greater than 0.062742 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** 3 8.77959200D-01 1.09566463D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11982104 2 0.65862471 3 0.87795920 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01095665 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197128695 3.2575528864 2 0.6580460648 17.9063442966 3 0.7844461042 21.3458643321 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.207478076880335 @@ 7 2 -198.669144881585112 @@ 7 3 -198.542744842211164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9613 % Double Excitation Contribution (+/-): 0.3275 % / 1.7112 % ||T1||/||T2|| : 6.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.981868 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.099425 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5698 % Double Excitation Contribution (+/-): 1.3880 % / 2.0421 % ||T1||/||T2|| : 5.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.973427 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.103201 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.095105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7375 % Double Excitation Contribution (+/-): 1.6998 % / 2.5627 % ||T1||/||T2|| : 4.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 40 | | 0.970524 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.108616 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.115749 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | -0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041292 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7704045433 20.9637740240 2 0.7717031883 20.9991119520 3 0.9445094723 25.7014101411 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.556786403095003 @@ 8 2 -198.555487758098423 @@ 8 3 -198.382681474052333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6734 % Double Excitation Contribution : 8.3266 % ||T1||/||T2|| : 3.3181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.675728 | | 3 6 | 1 1 | 55 | | 0.675452 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.149045 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.149107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191492 Printed all double excitations greater than 0.057712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8293 % Double Excitation Contribution : 8.1707 % ||T1||/||T2|| : 3.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.676052 | | 3 6 | 1 1 | 55 | | 0.676074 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.149170 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.149164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9119 % Double Excitation Contribution : 9.0881 % ||T1||/||T2|| : 3.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | -0.670072 | | 7 2 | 1 1 | 17 | | -0.670629 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.162139 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.161999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060293 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7591111992 20.6564664993 2 0.7718249857 21.0024262281 3 0.9345563618 25.4305722257 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.568079747172277 @@ 8 2 -198.555365960687368 @@ 8 3 -198.392634584606554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7261 % Double Excitation Contribution (+/-): 1.3237 % / 1.9502 % ||T1||/||T2|| : 5.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692918 | | 3 6 | 1 1 | 55 | | 0.692897 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.073936 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.073939 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.068042 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.068044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3990 % Double Excitation Contribution (+/-): 1.4528 % / 2.1482 % ||T1||/||T2|| : 5.1740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692727 | | 3 6 | 1 1 | 55 | | -0.692694 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.076408 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.076411 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.070398 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.070401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8955 % Double Excitation Contribution (+/-): 1.6870 % / 2.4175 % ||T1||/||T2|| : 4.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.690425 | | 7 2 | 1 1 | 17 | | 0.690482 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.076694 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.084111 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.076687 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.084103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040519 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3271909463650786 Iter. 1: Coupled cluster CCSD energy : -199.2878265890198008 Iter. 2: Coupled cluster CCSD energy : -199.3002056813083129 Iter. 3: Coupled cluster CCSD energy : -199.3091552686077534 Iter. 4: Coupled cluster CCSD energy : -199.3100370141064275 Iter. 5: Coupled cluster CCSD energy : -199.3102366705188615 Iter. 6: Coupled cluster CCSD energy : -199.3102782872631735 Iter. 7: Coupled cluster CCSD energy : -199.3102655338831539 Iter. 8: Coupled cluster CCSD energy : -199.3102457813899093 Iter. 9: Coupled cluster CCSD energy : -199.3102405837172455 Iter. 10: Coupled cluster CCSD energy : -199.3102396362674540 Iter. 11: Coupled cluster CCSD energy : -199.3102385473858646 Iter. 12: Coupled cluster CCSD energy : -199.3102388218513283 Iter. 13: Coupled cluster CCSD energy : -199.3102387084095142 Iter. 14: Coupled cluster CCSD energy : -199.3102387473685155 Iter. 15: Coupled cluster CCSD energy : -199.3102387487902547 CCSD energy converged to within 0.10D-07 is -199.310238748790 Final 2-norm of the CC vector function: 2.74266803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3271909464 Total CCSD energy: -199.3102387488 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969367492 8.0800599699 2 0.2996970233 8.1551708476 3 0.6567377160 17.8707423161 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.013301999540516 @@ 1 2 -199.010541725489304 @@ 1 3 -198.653501032759976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1173 % Double Excitation Contribution : 99.8827 % ||T1||/||T2|| : 0.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.015758 | | 3 3 | 1 1 | 70 | | 0.015758 | | 6 6 | 1 1 | 113 | | 0.015859 | | 7 7 | 1 1 | 128 | | -0.015859 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.553041 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553041 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.411141 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.411141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.006851 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1529 % Double Excitation Contribution : 99.8471 % ||T1||/||T2|| : 0.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.015862 | | 3 3 | 1 1 | 70 | | 0.015862 | | 5 5 | 1 1 | 85 | | 0.017661 | | 6 6 | 1 1 | 113 | | -0.016217 | | 7 7 | 1 1 | 128 | | -0.016217 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546932 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546932 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.418802 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.418802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.007820 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4159 % Double Excitation Contribution : 82.5841 % ||T1||/||T2|| : 0.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.172549 | | 1 1 | 4 2 | 31 | | -0.122974 | | 5 5 | 1 1 | 85 | | -0.334512 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.837282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.083465 Printed all double excitations greater than 0.181752 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7977504117 21.7078929561 2 0.8127723108 22.1166596239 3 0.8365206724 22.7628854149 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.512488337101075 @@ 1 2 -198.497466438008018 @@ 1 3 -198.473718076440036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9044 % Double Excitation Contribution (+/-): 0.3417 % / 1.7539 % ||T1||/||T2|| : 6.8352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.513909 | | 3 3 | 1 1 | 70 | | 0.513909 | | 5 5 | 1 1 | 85 | | 0.510777 | | 6 6 | 1 1 | 113 | | 0.276735 | | 7 7 | 1 1 | 128 | | 0.276735 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031733 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031733 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.054756 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052689 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7822 % Double Excitation Contribution (+/-): 0.3344 % / 1.8834 % ||T1||/||T2|| : 6.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.608666 | | 2 2 | 1 1 | 55 | | 0.321691 | | 3 3 | 1 1 | 70 | | 0.321691 | | 5 5 | 1 1 | 85 | | -0.566050 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.075485 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.053875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197770 Printed all double excitations greater than 0.029785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.3500 % / 1.7111 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.643463 | | 3 3 | 1 1 | 70 | | 0.643463 | | 6 6 | 1 1 | 113 | | -0.268197 | | 7 7 | 1 1 | 128 | | 0.268197 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.030635 | | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.035857 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.030635 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.035857 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.061853 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.061853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0771383706 2.0990418410 2 0.6596391935 17.9496955344 3 0.7624181213 20.7464524281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.233100378141785 @@ 2 2 -198.650599555286249 @@ 2 3 -198.547820627463750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5770 % Double Excitation Contribution : 12.4230 % ||T1||/||T2|| : 2.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.929189 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.187165 Printed all double excitations greater than 0.070493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0483 % Double Excitation Contribution : 87.9517 % ||T1||/||T2|| : 0.3701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.122465 | | 5 6 | 1 1 | 81 | | 0.297062 | | 5 6 | 2 1 | 82 | | -0.083277 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.893731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.069421 Printed all double excitations greater than 0.187565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9903 % Double Excitation Contribution : 6.0097 % ||T1||/||T2|| : 3.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.776055 | | 5 6 | 2 1 | 82 | | 0.575018 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.062683 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.050259 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.121463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193897 Printed all double excitations greater than 0.049030 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0463495868 1.2612364139 2 0.5917603446 16.1026180964 3 0.7295929931 19.8532352511 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.263889162006848 @@ 2 2 -198.718478404215347 @@ 2 3 -198.580645755726692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4186 % Double Excitation Contribution (+/-): 0.1660 % / 2.4155 % ||T1||/||T2|| : 6.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.977670 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.130674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8361 % Double Excitation Contribution (+/-): 3.0380 % / 72.1259 % ||T1||/||T2|| : 0.5748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.213629 | | 1 2 | 4 1 | 34 | | -0.120152 | | 5 6 | 1 1 | 81 | | 0.401921 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.812363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.099672 Printed all double excitations greater than 0.173394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8690 % Double Excitation Contribution (+/-): 0.3372 % / 1.7938 % ||T1||/||T2|| : 6.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.780278 | | 5 6 | 2 1 | 82 | | -0.594242 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.031473 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.053403 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.032841 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.037271 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.058777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029196 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0771383706 2.0990418410 2 0.6596391935 17.9496955344 3 0.7624181213 20.7464524281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.233100378141785 @@ 3 2 -198.650599555286249 @@ 3 3 -198.547820627463750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5770 % Double Excitation Contribution : 12.4230 % ||T1||/||T2|| : 2.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.929189 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.187165 Printed all double excitations greater than 0.070493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0483 % Double Excitation Contribution : 87.9517 % ||T1||/||T2|| : 0.3701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.122465 | | 5 7 | 1 1 | 89 | | 0.297062 | | 5 7 | 2 1 | 90 | | -0.083277 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.893731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.069421 Printed all double excitations greater than 0.187565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9903 % Double Excitation Contribution : 6.0097 % ||T1||/||T2|| : 3.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.776055 | | 5 7 | 2 1 | 90 | | 0.575018 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.062683 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.050259 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.121463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193897 Printed all double excitations greater than 0.049030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0463495868 1.2612364139 2 0.5917603446 16.1026180964 3 0.7295929931 19.8532352511 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.263889162006848 @@ 3 2 -198.718478404215347 @@ 3 3 -198.580645755726692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4186 % Double Excitation Contribution (+/-): 0.1660 % / 2.4155 % ||T1||/||T2|| : 6.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.977670 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.130674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8361 % Double Excitation Contribution (+/-): 3.0380 % / 72.1259 % ||T1||/||T2|| : 0.5748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.213629 | | 1 3 | 4 1 | 42 | | -0.120152 | | 5 7 | 1 1 | 89 | | 0.401921 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.812363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.099672 Printed all double excitations greater than 0.173394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8690 % Double Excitation Contribution (+/-): 0.3372 % / 1.7938 % ||T1||/||T2|| : 6.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.780278 | | 5 7 | 2 1 | 90 | | -0.594242 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.031473 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.053403 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.032841 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.037271 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.058777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029196 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969367484 8.0800599471 2 0.7822714202 21.2866881709 3 0.8593446112 23.3839563851 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.013302000377792 @@ 4 2 -198.527967328614409 @@ 4 3 -198.450894137554371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution : 99.9399 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.011282 | | 3 2 | 1 1 | 17 | | -0.011282 | | 6 7 | 1 1 | 70 | | 0.011353 | | 7 6 | 1 1 | 55 | | 0.011353 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.791923 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.588712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.004905 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0294 % Double Excitation Contribution : 97.9706 % ||T1||/||T2|| : 0.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.088014 | | 3 2 | 1 1 | 17 | | -0.088014 | | 6 7 | 1 1 | 70 | | -0.046829 | | 7 6 | 1 1 | 55 | | -0.046829 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.557678 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.760189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.028491 Printed all double excitations greater than 0.197960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0705 % Double Excitation Contribution : 6.9295 % ||T1||/||T2|| : 3.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.647269 | | 3 2 | 1 1 | 17 | | 0.647269 | | 6 7 | 1 1 | 70 | | -0.209807 | | 7 6 | 1 1 | 55 | | 0.209807 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.065127 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.065127 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.128152 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.128152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.052648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2928490882 7.9688290553 2 0.7010698074 19.0770798878 3 0.8365225347 22.7629360924 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.017389660561605 @@ 4 2 -198.609168941365880 @@ 4 3 -198.473716214076205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2287 % Double Excitation Contribution (+/-): 0.0783 % / 99.6929 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.020841 | | 3 2 | 1 1 | 17 | | -0.020841 | | 6 7 | 1 1 | 70 | | -0.023030 | | 7 6 | 1 1 | 55 | | 0.023030 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.809681 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.561459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.009565 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4545 % Double Excitation Contribution (+/-): 0.1017 % / 97.4438 % ||T1||/||T2|| : 0.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.094286 | | 3 2 | 1 1 | 17 | | -0.094286 | | 6 7 | 1 1 | 70 | | 0.053092 | | 7 6 | 1 1 | 55 | | -0.053092 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.529495 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.778076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.031334 Printed all double excitations greater than 0.197530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9388 % Double Excitation Contribution (+/-): 0.3502 % / 1.7109 % ||T1||/||T2|| : 6.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.643462 | | 3 2 | 1 1 | 17 | | 0.643462 | | 6 7 | 1 1 | 70 | | 0.268198 | | 7 6 | 1 1 | 55 | | 0.268198 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030669 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.035904 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030669 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.035904 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.061817 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.061817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028714 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4559938853 12.4082248105 2 0.7706181515 20.9695865997 3 0.8066838936 21.9509853647 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.854244863481512 @@ 5 2 -198.539620597288490 @@ 5 3 -198.503554855189918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4090 % Double Excitation Contribution : 6.5910 % ||T1||/||T2|| : 3.7646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.217091 | | 3 7 | 1 1 | 129 | | 0.217091 | | 5 1 | 1 2 | 29 | | 0.894669 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.070079 | | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.065046 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.099715 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.098508 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.098508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7697 % Double Excitation Contribution : 93.2303 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.177143 | | 3 7 | 1 1 | 129 | | -0.177142 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.648657 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.648657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.052037 Printed all double excitations greater than 0.193112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4327 % Double Excitation Contribution : 90.5673 % ||T1||/||T2|| : 0.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.276332 | | 5 1 | 1 2 | 29 | | 0.100379 | | 5 1 | 2 2 | 30 | | 0.065101 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.624911 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.624935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.061425 Printed all double excitations greater than 0.190334 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0826050384 2.2477974366 2 0.3068508822 8.3498372516 3 0.3079809345 8.3805875383 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.227633710427284 @@ 5 2 -199.003387866558114 @@ 5 3 -199.002257814280682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5016 % Double Excitation Contribution (+/-): 0.1066 % / 0.3917 % ||T1||/||T2|| : 14.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.985926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003101 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008196 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008117 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008881 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008557 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004251 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005384 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005532 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007818 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009137 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011015 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005786 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003654 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004273 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004273 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006740 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009442 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011116 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004765 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005247 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004581 | | 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | -0.002835 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003743 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007818 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007876 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003358 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003586 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003743 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004054 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003321 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002885 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002994 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003389 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004270 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.002837 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002994 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003389 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004270 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.002837 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003722 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006314 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004372 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002849 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003722 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006314 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004947 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003022 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004046 | | 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.002937 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003165 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004097 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003330 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004947 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003022 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004046 | | 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.002937 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003165 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004097 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003330 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003307 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002973 | | 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.002912 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003568 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003676 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005127 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003592 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004774 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003898 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005180 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003545 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003370 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003228 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004088 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003861 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004075 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.006941 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003676 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005127 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003592 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004774 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003898 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005180 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003545 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003370 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003228 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004088 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004075 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.006941 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003861 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006734 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003522 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004367 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003522 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008198 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003906 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003286 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.002921 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004204 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004066 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006734 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003522 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004367 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003522 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008198 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003906 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003286 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.002921 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004204 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.002824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2786 % Double Excitation Contribution (+/-): 0.0754 % / 99.6460 % ||T1||/||T2|| : 0.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.030041 | | 3 7 | 1 1 | 129 | | -0.030041 | | 6 2 | 1 1 | 57 | | -0.017701 | | 7 3 | 1 1 | 72 | | 0.017701 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697283 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.010557 Printed all double excitations greater than 0.199721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3693 % Double Excitation Contribution (+/-): 0.0742 % / 99.5565 % ||T1||/||T2|| : 0.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.030338 | | 3 7 | 1 1 | 129 | | -0.030338 | | 5 1 | 1 1 | 1 | | -0.012449 | | 5 1 | 1 2 | 29 | | -0.026515 | | 6 2 | 1 1 | 57 | | 0.017656 | | 7 3 | 1 1 | 72 | | 0.017656 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696925 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.012155 Printed all double excitations greater than 0.199630 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233012061 3.3551964935 2 0.6121017806 16.6561367268 3 0.7093967404 19.3036672600 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.186937542661809 @@ 6 2 -198.698136968216090 @@ 6 3 -198.600842008403333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9523 % Double Excitation Contribution : 18.0477 % ||T1||/||T2|| : 2.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.899139 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.391768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.181055 Printed all double excitations greater than 0.084965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8735 % Double Excitation Contribution : 82.1265 % ||T1||/||T2|| : 0.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.129990 | | 5 2 | 1 1 | 31 | | 0.384605 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.860266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.084554 Printed all double excitations greater than 0.181247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2932 % Double Excitation Contribution : 6.7068 % ||T1||/||T2|| : 3.7296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.945503 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.156660 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.063507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051795 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1082790776 2.9464235812 2 0.5345210753 14.5450583470 3 0.6908461871 18.7988810284 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.201959671235386 @@ 6 2 -198.775717673539503 @@ 6 3 -198.619392561645498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution (+/-): 0.1349 % / 3.5700 % ||T1||/||T2|| : 5.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.972591 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.169392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3945 % Double Excitation Contribution (+/-): 2.0574 % / 62.5481 % ||T1||/||T2|| : 0.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.219825 | | 1 6 | 4 1 | 85 | | -0.122906 | | 5 2 | 1 1 | 31 | | 0.518154 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.752696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.118986 Printed all double excitations greater than 0.160755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8646 % Double Excitation Contribution (+/-): 0.4646 % / 1.6708 % ||T1||/||T2|| : 6.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.952950 | | 5 2 | 2 1 | 32 | | 0.230656 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.076794 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.047432 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.037768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029226 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233012061 3.3551964935 2 0.6121017806 16.6561367268 3 0.7093967404 19.3036672600 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.186937542661809 @@ 7 2 -198.698136968216062 @@ 7 3 -198.600842008403333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9523 % Double Excitation Contribution : 18.0477 % ||T1||/||T2|| : 2.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.899139 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.391768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.181055 Printed all double excitations greater than 0.084965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8735 % Double Excitation Contribution : 82.1265 % ||T1||/||T2|| : 0.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.129990 | | 5 3 | 1 1 | 39 | | 0.384605 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.860266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.084554 Printed all double excitations greater than 0.181247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2932 % Double Excitation Contribution : 6.7068 % ||T1||/||T2|| : 3.7296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.945503 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.156660 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.063507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051795 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1082790776 2.9464235812 2 0.5345210753 14.5450583470 3 0.6908461871 18.7988810285 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.201959671237120 @@ 7 2 -198.775717673538338 @@ 7 3 -198.619392561642314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution (+/-): 0.1349 % / 3.5700 % ||T1||/||T2|| : 5.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.972591 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.169392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3945 % Double Excitation Contribution (+/-): 2.0574 % / 62.5481 % ||T1||/||T2|| : 0.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.219825 | | 1 7 | 4 1 | 93 | | -0.122906 | | 5 3 | 1 1 | 39 | | 0.518154 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.752696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.118986 Printed all double excitations greater than 0.160755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8646 % Double Excitation Contribution (+/-): 0.4646 % / 1.6708 % ||T1||/||T2|| : 6.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.952950 | | 5 3 | 2 1 | 40 | | 0.230656 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.076794 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.047432 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.037768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029226 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3052203842 8.3054691420 2 0.7706180331 20.9695833766 3 0.8072545906 21.9665148206 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.005018364631809 @@ 8 2 -198.539620715735936 @@ 8 3 -198.502984158171017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0699 % Double Excitation Contribution : 99.9301 % ||T1||/||T2|| : 0.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.014990 | | 3 6 | 1 1 | 55 | | -0.014990 | | 6 3 | 1 1 | 32 | | -0.008971 | | 7 2 | 1 1 | 17 | | 0.008971 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698233 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.005286 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7698 % Double Excitation Contribution : 93.2302 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.177143 | | 3 6 | 1 1 | 55 | | 0.177143 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.648656 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.648656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.052037 Printed all double excitations greater than 0.193112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0726 % Double Excitation Contribution : 7.9274 % ||T1||/||T2|| : 3.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.670626 | | 3 6 | 1 1 | 55 | | 0.670627 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.118257 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.118257 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.089020 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.089020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191909 Printed all double excitations greater than 0.056311 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068510175 8.3498409338 2 0.6872253871 18.7003540463 3 0.7893295652 21.4787500677 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.003387731240622 @@ 8 2 -198.623013361725071 @@ 8 3 -198.520909183561571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2786 % Double Excitation Contribution (+/-): 0.0753 % / 99.6461 % ||T1||/||T2|| : 0.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.030039 | | 3 6 | 1 1 | 55 | | -0.030039 | | 6 3 | 1 1 | 32 | | 0.017700 | | 7 2 | 1 1 | 17 | | 0.017700 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697283 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.010557 Printed all double excitations greater than 0.199721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1458 % Double Excitation Contribution (+/-): 0.1055 % / 96.7487 % ||T1||/||T2|| : 0.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.112984 | | 3 6 | 1 1 | 55 | | 0.112984 | | 6 3 | 1 1 | 32 | | -0.048604 | | 7 2 | 1 1 | 17 | | 0.048604 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.662361 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.662361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.035473 Printed all double excitations greater than 0.196829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0825 % Double Excitation Contribution (+/-): 0.4244 % / 1.4931 % ||T1||/||T2|| : 7.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.684130 | | 3 6 | 1 1 | 55 | | 0.684130 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.058496 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.058496 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035063 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027695 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3102387487902547 Iter. 1: Coupled cluster CC3 energy : -199.3410382432392680 Iter. 2: Coupled cluster CC3 energy : -199.3375402832797647 Iter. 3: Coupled cluster CC3 energy : -199.3412261615853254 Iter. 4: Coupled cluster CC3 energy : -199.3416530745253397 Iter. 5: Coupled cluster CC3 energy : -199.3416100645843585 Iter. 6: Coupled cluster CC3 energy : -199.3416478080383740 Iter. 7: Coupled cluster CC3 energy : -199.3416386305371759 Iter. 8: Coupled cluster CC3 energy : -199.3416291403292462 Iter. 9: Coupled cluster CC3 energy : -199.3416334407233421 Iter. 10: Coupled cluster CC3 energy : -199.3416316475586143 Iter. 11: Coupled cluster CC3 energy : -199.3416333942667791 Iter. 12: Coupled cluster CC3 energy : -199.3416334596122113 Iter. 13: Coupled cluster CC3 energy : -199.3416336868152996 Iter. 14: Coupled cluster CC3 energy : -199.3416332818984245 Iter. 15: Coupled cluster CC3 energy : -199.3416333801422695 Iter. 16: Coupled cluster CC3 energy : -199.3416334586187588 Iter. 17: Coupled cluster CC3 energy : -199.3416334917792483 Iter. 18: Coupled cluster CC3 energy : -199.3416334911737522 CC3 energy converged to within 0.10D-07 is -199.341633491174 Final 2-norm of the CC vector function: 6.30267131D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3102387488 Total CC3 energy: -199.3416334912 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.656738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1480699898 4.0291893815 2 0.1530218127 4.1639353378 3 0.5243187695 14.2674394848 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.193563501405919 @@ 1 2 -199.188611678477514 @@ 1 3 -198.817314721694970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0608 % Double Excitation Contribution : 99.9392 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010099 | | 3 3 | 1 1 | 70 | | 0.010099 | | 6 6 | 1 1 | 113 | | 0.011239 | | 6 6 | 5 1 | 117 | | 0.004956 | | 7 7 | 1 1 | 128 | | -0.011239 | | 7 7 | 5 1 | 132 | | -0.004956 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.570184 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.570184 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.387173 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.387173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.004930 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0842 % Double Excitation Contribution : 99.9158 % ||T1||/||T2|| : 0.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010490 | | 3 3 | 1 1 | 70 | | 0.010490 | | 5 5 | 1 1 | 85 | | 0.013913 | | 6 6 | 1 1 | 113 | | -0.011502 | | 7 7 | 1 1 | 128 | | -0.011502 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.555791 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.555791 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.406931 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.406931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.005805 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2312 % Double Excitation Contribution : 91.7688 % ||T1||/||T2|| : 0.2995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.113145 | | 1 1 | 4 2 | 31 | | -0.093524 | | 5 5 | 1 1 | 85 | | -0.230800 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.197278 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.197278 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.756669 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.301575 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.301575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.057380 Printed all double excitations greater than 0.191592 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= 0.524319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151940 4.134493 2 0.156760 4.265662 3 0.529728 14.414633 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= 0.529728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151786 4.130317 2 0.156614 4.261692 3 0.529517 14.408884 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= 0.529517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151792 4.130477 2 0.156620 4.261847 3 0.529524 14.409072 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.812109832957219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0622 % Double Excitation Contribution : 99.9378 % ||T1||/||T2|| : 0.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010281 | | 3 3 | 1 1 | 70 | | 0.010281 | | 6 6 | 1 1 | 113 | | 0.011394 | | 7 7 | 1 1 | 128 | | -0.011394 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.568927 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.568927 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.388793 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.388793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.004990 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0858 % Double Excitation Contribution : 99.9142 % ||T1||/||T2|| : 0.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010671 | | 3 3 | 1 1 | 70 | | 0.010671 | | 5 5 | 1 1 | 85 | | 0.013916 | | 6 6 | 1 1 | 113 | | -0.011659 | | 7 7 | 1 1 | 128 | | -0.011659 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.555053 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.555053 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.407748 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.407748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.005857 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4991 % Double Excitation Contribution : 91.5009 % ||T1||/||T2|| : 0.3048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.116053 | | 1 1 | 4 2 | 31 | | -0.095251 | | 5 5 | 1 1 | 85 | | -0.233935 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.766524 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.290948 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.290948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.058306 Printed all double excitations greater than 0.191312 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= 0.156620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161551 4.396036 2 0.166090 4.519547 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= 0.166090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161322 4.389787 2 0.165868 4.513491 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= 0.165868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161327 4.389931 2 0.165873 4.513632 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.175760562970737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0660 % Double Excitation Contribution : 99.9340 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010719 | | 3 3 | 1 1 | 70 | | 0.010719 | | 6 6 | 1 1 | 113 | | 0.011775 | | 7 7 | 1 1 | 128 | | -0.011775 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.566157 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566157 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.392314 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.392314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.005136 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0896 % Double Excitation Contribution : 99.9104 % ||T1||/||T2|| : 0.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.011106 | | 3 3 | 1 1 | 70 | | 0.011106 | | 5 5 | 1 1 | 85 | | 0.013981 | | 6 6 | 1 1 | 113 | | -0.012007 | | 7 7 | 1 1 | 128 | | -0.012007 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.553399 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553399 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.409570 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.409570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.005986 Printed all double excitations greater than 0.199910 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161436 4.392899 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161433 4.392828 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.180200017234313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0660 % Double Excitation Contribution : 99.9340 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010726 | | 3 3 | 1 1 | 70 | | 0.010726 | | 6 6 | 1 1 | 113 | | 0.011783 | | 7 7 | 1 1 | 128 | | -0.011783 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.566152 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566152 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.392319 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.392319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.005139 Printed all double excitations greater than 0.199934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.836521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7899209934 21.4948436473 2 0.7982993302 21.7228297890 3 0.8109909949 22.0681875523 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.551712497758814 @@ 1 2 -198.543334160959802 @@ 1 3 -198.530642496300857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0943 % Double Excitation Contribution (+/-): 7.9425 % / 15.9632 % ||T1||/||T2|| : 1.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.339214 | | 3 3 | 1 1 | 70 | | 0.339214 | | 5 5 | 1 1 | 85 | | 0.648277 | | 6 6 | 1 1 | 113 | | 0.177241 | | 7 7 | 1 1 | 128 | | 0.177241 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.190651 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.159989 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.190651 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.159989 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.180297 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.180297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.174464 Printed all double excitations greater than 0.097787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4840 % Double Excitation Contribution (+/-): 4.1774 % / 14.3386 % ||T1||/||T2|| : 2.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.540763 | | 3 3 | 1 1 | 70 | | 0.540763 | | 5 5 | 1 1 | 85 | | 0.234844 | | 6 6 | 1 1 | 113 | | 0.278098 | | 7 7 | 1 1 | 128 | | 0.278098 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.133091 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.166879 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.133091 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.166879 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.162980 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.162980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.180537 Printed all double excitations greater than 0.086060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8723 % Double Excitation Contribution (+/-): 1.4319 % / 4.6959 % ||T1||/||T2|| : 3.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.642977 | | 2 2 | 1 1 | 55 | | 0.269676 | | 3 3 | 1 1 | 70 | | 0.269676 | | 5 5 | 1 1 | 85 | | -0.565044 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.071253 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.071253 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.099405 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.071012 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.079395 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.079395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193775 Printed all double excitations greater than 0.049508 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= 0.810991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790403 21.507949 2 0.798701 21.733764 3 0.811199 22.073854 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= 0.811199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790399 21.507864 2 0.798699 21.733693 3 0.811198 22.073823 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.530435384850591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7955 % Double Excitation Contribution (+/-): 7.0130 % / 14.1915 % ||T1||/||T2|| : 1.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.354421 | | 3 3 | 1 1 | 70 | | 0.354421 | | 5 5 | 1 1 | 85 | | 0.648035 | | 6 6 | 1 1 | 113 | | 0.185123 | | 7 7 | 1 1 | 128 | | 0.185123 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.178582 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.147748 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.178582 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.147748 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.167384 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.167384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.177534 Printed all double excitations greater than 0.092097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7762 % Double Excitation Contribution (+/-): 4.7094 % / 15.5144 % ||T1||/||T2|| : 1.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.540271 | | 3 3 | 1 1 | 70 | | 0.540271 | | 5 5 | 1 1 | 85 | | 0.198057 | | 6 6 | 1 1 | 113 | | 0.277550 | | 7 7 | 1 1 | 128 | | 0.277550 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.142175 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.175131 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.142175 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.175131 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.171776 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.171776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.178635 Printed all double excitations greater than 0.089942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5909 % Double Excitation Contribution (+/-): 1.5219 % / 4.8872 % ||T1||/||T2|| : 3.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.643827 | | 2 2 | 1 1 | 55 | | 0.265907 | | 3 3 | 1 1 | 70 | | 0.265907 | | 5 5 | 1 1 | 85 | | -0.566106 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.074374 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.053004 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.074374 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.053004 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.099476 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.071073 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.082923 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.082923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050633 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= 0.798699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790621 21.513886 2 0.798902 21.739236 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= 0.798902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790618 21.513821 2 0.798900 21.739186 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.542733081389656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0044 % Double Excitation Contribution (+/-): 6.5897 % / 13.4058 % ||T1||/||T2|| : 2.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.361380 | | 3 3 | 1 1 | 70 | | 0.361380 | | 5 5 | 1 1 | 85 | | 0.647483 | | 6 6 | 1 1 | 113 | | 0.188775 | | 7 7 | 1 1 | 128 | | 0.188775 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.172819 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.142006 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.172819 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.142006 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.089582 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.161341 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.161341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.178890 Printed all double excitations greater than 0.089433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9181 % Double Excitation Contribution (+/-): 4.9846 % / 16.0974 % ||T1||/||T2|| : 1.9348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.539661 | | 3 3 | 1 1 | 70 | | 0.539661 | | 5 5 | 1 1 | 85 | | 0.179023 | | 6 6 | 1 1 | 113 | | 0.277013 | | 7 7 | 1 1 | 128 | | 0.277013 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.146656 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.179013 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.146656 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.179013 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.175984 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.175984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.177672 Printed all double excitations greater than 0.091830 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790757 21.517593 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790756 21.517575 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.550877125970516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7826 % Double Excitation Contribution (+/-): 6.3202 % / 12.8972 % ||T1||/||T2|| : 2.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.365688 | | 3 3 | 1 1 | 70 | | 0.365688 | | 5 5 | 1 1 | 85 | | 0.647203 | | 6 6 | 1 1 | 113 | | 0.190975 | | 7 7 | 1 1 | 128 | | 0.190975 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.169038 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.138149 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.169038 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.138149 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.089543 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.157280 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.157280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.179758 Printed all double excitations greater than 0.087675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.762418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0669108895 1.8207379221 2 0.5191590425 14.1270361722 3 0.7582511850 20.6330643237 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.274722601671954 @@ 2 2 -198.822474448648052 @@ 2 3 -198.583382306135348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1575 % Double Excitation Contribution : 19.8425 % ||T1||/||T2|| : 2.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.888931 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.412409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.179061 Printed all double excitations greater than 0.089090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6188 % Double Excitation Contribution : 84.3812 % ||T1||/||T2|| : 0.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.084366 | | 5 6 | 1 1 | 81 | | 0.375363 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.079041 Printed all double excitations greater than 0.183719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1854 % Double Excitation Contribution : 11.8146 % ||T1||/||T2|| : 2.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.800971 | | 5 6 | 2 1 | 82 | | 0.482632 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.139962 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.203927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.187814 Printed all double excitations greater than 0.068745 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= 0.758251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066936 1.821421 2 0.519308 14.131083 3 0.758258 20.633240 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.583375832589269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1660 % Double Excitation Contribution : 19.8340 % ||T1||/||T2|| : 2.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.888979 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.412306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.179071 Printed all double excitations greater than 0.089071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6152 % Double Excitation Contribution : 84.3848 % ||T1||/||T2|| : 0.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.084392 | | 5 6 | 1 1 | 81 | | 0.375306 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.079032 Printed all double excitations greater than 0.183722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1912 % Double Excitation Contribution : 11.8088 % ||T1||/||T2|| : 2.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.801016 | | 5 6 | 2 1 | 82 | | 0.482620 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.139938 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.203858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.187820 Printed all double excitations greater than 0.068728 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= 0.519308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068316 1.858962 2 0.527295 14.348434 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= 0.527295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068270 1.857725 2 0.527048 14.341703 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= 0.527048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068272 1.857784 2 0.527054 14.341862 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.814579748747377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6120 % Double Excitation Contribution : 19.3880 % ||T1||/||T2|| : 2.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.891477 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.407133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.179568 Printed all double excitations greater than 0.088064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4529 % Double Excitation Contribution : 84.5471 % ||T1||/||T2|| : 0.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.086303 | | 5 6 | 1 1 | 81 | | 0.372297 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.078620 Printed all double excitations greater than 0.183899 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070589 1.920832 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070579 1.920551 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.271054529577839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3172 % Double Excitation Contribution : 18.6828 % ||T1||/||T2|| : 2.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.895412 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.398805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.180352 Printed all double excitations greater than 0.086447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.729593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0430991495 1.1727875171 2 0.4448983184 12.1062990755 3 0.7235732536 19.6894298078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.298534341638089 @@ 2 2 -198.896735172805819 @@ 2 3 -198.618060237572564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8052 % Double Excitation Contribution (+/-): 0.1671 % / 4.0277 % ||T1||/||T2|| : 4.7790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.969583 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.178330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0683 % Double Excitation Contribution (+/-): 2.9486 % / 66.9831 % ||T1||/||T2|| : 0.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.144742 | | 5 6 | 1 1 | 81 | | 0.506845 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.109669 Printed all double excitations greater than 0.167250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8895 % Double Excitation Contribution (+/-): 0.4082 % / 3.7023 % ||T1||/||T2|| : 4.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.783142 | | 5 6 | 2 1 | 82 | | -0.572961 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.112852 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.064899 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.081845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040549 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= 0.723573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043120 1.173344 2 0.445126 12.112507 3 0.723581 19.689635 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.618052700333664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8080 % Double Excitation Contribution (+/-): 0.1671 % / 4.0249 % ||T1||/||T2|| : 4.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.969598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.178251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0649 % Double Excitation Contribution (+/-): 2.9489 % / 66.9862 % ||T1||/||T2|| : 0.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.144834 | | 5 6 | 1 1 | 81 | | 0.506769 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.109663 Printed all double excitations greater than 0.167254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8920 % Double Excitation Contribution (+/-): 0.4079 % / 3.7001 % ||T1||/||T2|| : 4.8314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.783170 | | 5 6 | 2 1 | 82 | | -0.572947 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.112823 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.064879 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.081807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040536 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= 0.445126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044308 1.205682 2 0.454831 12.376594 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= 0.454831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044270 1.204658 2 0.454519 12.368100 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= 0.454519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044271 1.204674 2 0.454529 12.368361 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.887104586885471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9303 % Double Excitation Contribution (+/-): 0.1665 % / 3.9032 % ||T1||/||T2|| : 4.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970254 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.175149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9029 % Double Excitation Contribution (+/-): 2.9605 % / 67.1366 % ||T1||/||T2|| : 0.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.149110 | | 5 6 | 1 1 | 81 | | 0.503049 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.109367 Printed all double excitations greater than 0.167448 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045818 1.246765 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045817 1.246745 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.295816460535804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0763 % Double Excitation Contribution (+/-): 0.1658 % / 3.7579 % ||T1||/||T2|| : 4.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.971033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.171357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196037 Printed all double excitations greater than 0.039617 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.762418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0669108895 1.8207379221 2 0.5191590425 14.1270361722 3 0.7582511850 20.6330643237 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.274722601671954 @@ 3 2 -198.822474448648052 @@ 3 3 -198.583382306135348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1575 % Double Excitation Contribution : 19.8425 % ||T1||/||T2|| : 2.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.888931 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.412409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.179061 Printed all double excitations greater than 0.089090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6188 % Double Excitation Contribution : 84.3812 % ||T1||/||T2|| : 0.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.084366 | | 5 7 | 1 1 | 89 | | 0.375363 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.079041 Printed all double excitations greater than 0.183719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1854 % Double Excitation Contribution : 11.8146 % ||T1||/||T2|| : 2.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.800971 | | 5 7 | 2 1 | 90 | | 0.482632 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.139962 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.203927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.187814 Printed all double excitations greater than 0.068745 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= 0.758251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066936 1.821421 2 0.519308 14.131083 3 0.758258 20.633240 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.583375832589269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1660 % Double Excitation Contribution : 19.8340 % ||T1||/||T2|| : 2.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.888979 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.412306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.179071 Printed all double excitations greater than 0.089071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6152 % Double Excitation Contribution : 84.3848 % ||T1||/||T2|| : 0.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.084392 | | 5 7 | 1 1 | 89 | | 0.375306 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.079032 Printed all double excitations greater than 0.183722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1912 % Double Excitation Contribution : 11.8088 % ||T1||/||T2|| : 2.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.801016 | | 5 7 | 2 1 | 90 | | 0.482620 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.139938 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.203858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.187820 Printed all double excitations greater than 0.068728 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= 0.519308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068316 1.858962 2 0.527295 14.348434 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= 0.527295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068270 1.857725 2 0.527048 14.341703 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= 0.527048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068272 1.857784 2 0.527054 14.341862 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.814579748747377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6120 % Double Excitation Contribution : 19.3880 % ||T1||/||T2|| : 2.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.891477 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.407133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.179568 Printed all double excitations greater than 0.088064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4529 % Double Excitation Contribution : 84.5471 % ||T1||/||T2|| : 0.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.086303 | | 5 7 | 1 1 | 89 | | 0.372297 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.078620 Printed all double excitations greater than 0.183899 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070589 1.920832 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070579 1.920551 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.271054529577810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3172 % Double Excitation Contribution : 18.6828 % ||T1||/||T2|| : 2.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.895412 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.398805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.180352 Printed all double excitations greater than 0.086447 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.729593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0430991495 1.1727875171 2 0.4448983184 12.1062990755 3 0.7235732536 19.6894298078 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.298534341638089 @@ 3 2 -198.896735172805819 @@ 3 3 -198.618060237572536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8052 % Double Excitation Contribution (+/-): 0.1671 % / 4.0277 % ||T1||/||T2|| : 4.7790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.969583 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.178330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0683 % Double Excitation Contribution (+/-): 2.9486 % / 66.9831 % ||T1||/||T2|| : 0.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.144742 | | 5 7 | 1 1 | 89 | | 0.506845 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.109669 Printed all double excitations greater than 0.167250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8895 % Double Excitation Contribution (+/-): 0.4082 % / 3.7023 % ||T1||/||T2|| : 4.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.783142 | | 5 7 | 2 1 | 90 | | -0.572961 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.112852 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.064899 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.081845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040549 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= 0.723573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043120 1.173344 2 0.445126 12.112507 3 0.723581 19.689635 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.618052700333664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8080 % Double Excitation Contribution (+/-): 0.1671 % / 4.0249 % ||T1||/||T2|| : 4.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.969598 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.178251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0649 % Double Excitation Contribution (+/-): 2.9489 % / 66.9862 % ||T1||/||T2|| : 0.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.144834 | | 5 7 | 1 1 | 89 | | 0.506769 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.109663 Printed all double excitations greater than 0.167254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8920 % Double Excitation Contribution (+/-): 0.4079 % / 3.7001 % ||T1||/||T2|| : 4.8314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.783170 | | 5 7 | 2 1 | 90 | | -0.572947 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.112823 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.064879 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.081807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040536 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= 0.445126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044308 1.205682 2 0.454831 12.376594 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= 0.454831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044270 1.204658 2 0.454519 12.368100 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= 0.454519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044271 1.204674 2 0.454529 12.368361 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.887104586885471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9303 % Double Excitation Contribution (+/-): 0.1665 % / 3.9032 % ||T1||/||T2|| : 4.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.175149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9029 % Double Excitation Contribution (+/-): 2.9605 % / 67.1366 % ||T1||/||T2|| : 0.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.149110 | | 5 7 | 1 1 | 89 | | 0.503049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.109367 Printed all double excitations greater than 0.167448 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045818 1.246765 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045817 1.246745 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.295816460535775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0763 % Double Excitation Contribution (+/-): 0.1658 % / 3.7579 % ||T1||/||T2|| : 4.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.971033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.171357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196037 Printed all double excitations greater than 0.039617 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.859345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416329241 3.8540279157 2 0.5163887868 14.0516536802 3 0.8076917562 21.9784107003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.200000567029434 @@ 4 2 -198.825244704340605 @@ 4 3 -198.533941735005811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0297 % Double Excitation Contribution : 99.9703 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.006993 | | 3 2 | 1 1 | 17 | | -0.006993 | | 6 7 | 1 1 | 70 | | 0.007832 | | 6 7 | 5 1 | 74 | | 0.003552 | | 7 6 | 1 1 | 55 | | 0.007832 | | 7 6 | 5 1 | 59 | | 0.003552 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.819686 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.549778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.003450 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0768 % Double Excitation Contribution : 99.9232 % ||T1||/||T2|| : 0.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.015781 | | 3 2 | 1 1 | 17 | | -0.015781 | | 6 7 | 1 1 | 70 | | -0.008440 | | 7 6 | 1 1 | 55 | | -0.008440 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.543857 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.811828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.005542 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1734 % Double Excitation Contribution : 99.8266 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.024946 | | 3 2 | 1 1 | 17 | | -0.024946 | | 6 7 | 1 1 | 70 | | 0.014811 | | 7 6 | 1 1 | 55 | | -0.014811 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.472646 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.472646 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494010 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.008329 Printed all double excitations greater than 0.199827 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143339 3.900462 2 0.520972 14.176366 3 0.809548 22.028922 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.809548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143279 3.898816 2 0.520810 14.171974 3 0.809482 22.027137 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.532151089389771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007058 | | 3 2 | 1 1 | 17 | | -0.007058 | | 6 7 | 1 1 | 70 | | 0.007895 | | 6 7 | 5 1 | 74 | | 0.003550 | | 7 6 | 1 1 | 55 | | 0.007895 | | 7 6 | 5 1 | 59 | | 0.003550 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.818798 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.551019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.003472 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0804 % Double Excitation Contribution : 99.9196 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.016169 | | 3 2 | 1 1 | 17 | | -0.016169 | | 6 7 | 1 1 | 70 | | -0.008706 | | 7 6 | 1 1 | 55 | | -0.008706 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.544698 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.810649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.005670 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1897 % Double Excitation Contribution : 99.8103 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.026208 | | 3 2 | 1 1 | 17 | | -0.026208 | | 6 7 | 1 1 | 70 | | 0.015353 | | 7 6 | 1 1 | 55 | | -0.015353 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.472928 | | 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.472928 | | 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.493563 | | 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.493563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008711 Printed all double excitations greater than 0.199810 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152038 4.137176 2 0.543187 14.780857 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151403 4.119878 2 0.541625 14.738355 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151447 4.121091 2 0.541734 14.741345 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151444 4.121005 2 0.541727 14.741134 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.799906784671833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0318 % Double Excitation Contribution : 99.9682 % ||T1||/||T2|| : 0.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007350 | | 3 2 | 1 1 | 17 | | -0.007350 | | 6 7 | 1 1 | 70 | | 0.008142 | | 7 6 | 1 1 | 55 | | 0.008142 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.814844 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.556477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.003568 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0993 % Double Excitation Contribution : 99.9007 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.018099 | | 3 2 | 1 1 | 17 | | -0.018099 | | 6 7 | 1 1 | 70 | | -0.009994 | | 7 6 | 1 1 | 55 | | -0.009994 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.548279 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.805316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.006303 Printed all double excitations greater than 0.199901 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161675 4.399402 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161428 4.392669 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161434 4.392832 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.180199864339926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0338 % Double Excitation Contribution : 99.9662 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007679 | | 3 2 | 1 1 | 17 | | -0.007679 | | 6 7 | 1 1 | 70 | | 0.008434 | | 7 6 | 1 1 | 55 | | 0.008434 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.810827 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.561935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003679 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.836523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1346737453 3.6646590252 2 0.4334241833 11.7940719779 3 0.7947092338 21.6251382965 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.206959745915441 @@ 4 2 -198.908209307866031 @@ 4 3 -198.546924257361525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1135 % Double Excitation Contribution (+/-): 0.0783 % / 99.8082 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.012755 | | 3 2 | 1 1 | 17 | | -0.012755 | | 6 7 | 1 1 | 70 | | -0.015820 | | 6 7 | 5 1 | 74 | | -0.007350 | | 7 6 | 1 1 | 55 | | 0.015820 | | 7 6 | 5 1 | 59 | | 0.007350 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.854803 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.491400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.006738 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2180 % Double Excitation Contribution (+/-): 0.0901 % / 99.6918 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.026969 | | 3 2 | 1 1 | 17 | | -0.026969 | | 6 7 | 1 1 | 70 | | 0.011731 | | 7 6 | 1 1 | 55 | | -0.011731 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.485435 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.847857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.009339 Printed all double excitations greater than 0.199782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0454 % Double Excitation Contribution (+/-): 31.6232 % / 68.3314 % ||T1||/||T2|| : 0.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 38 | | 0.004616 | | 3 2 | 7 1 | 23 | | 0.004616 | | 6 7 | 1 1 | 70 | | -0.012953 | | 7 6 | 1 1 | 55 | | -0.012954 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.387208 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381209 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.387208 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.381241 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403624 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.403590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.004263 Printed all double excitations greater than 0.199955 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.794709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136157 3.705029 2 0.437176 11.896157 3 0.796222 21.666306 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.796222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136104 3.703591 2 0.437042 11.892527 3 0.796168 21.664836 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.545465400901691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1147 % Double Excitation Contribution (+/-): 0.0781 % / 99.8072 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.012854 | | 3 2 | 1 1 | 17 | | -0.012854 | | 6 7 | 1 1 | 70 | | -0.015923 | | 6 7 | 5 1 | 74 | | -0.007345 | | 7 6 | 1 1 | 55 | | 0.015923 | | 7 6 | 5 1 | 59 | | 0.007345 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.853606 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.493385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.006773 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2256 % Double Excitation Contribution (+/-): 0.0902 % / 99.6843 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.027458 | | 3 2 | 1 1 | 17 | | -0.027458 | | 6 7 | 1 1 | 70 | | 0.012087 | | 7 6 | 1 1 | 55 | | -0.012087 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.487089 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.846413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.009499 Printed all double excitations greater than 0.199774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0471 % Double Excitation Contribution (+/-): 31.5484 % / 68.4045 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 38 | | 0.004621 | | 3 2 | 7 1 | 23 | | 0.004621 | | 6 7 | 1 1 | 70 | | -0.013271 | | 7 6 | 1 1 | 55 | | -0.013273 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.386711 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381587 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.386710 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.381624 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403722 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.403682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.004342 Printed all double excitations greater than 0.199953 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147510 4.013943 2 0.464629 12.643185 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146708 3.992136 2 0.462762 12.592391 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146763 3.993620 2 0.462890 12.595867 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146759 3.993519 2 0.462881 12.595629 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.878752632386608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1229 % Double Excitation Contribution (+/-): 0.0769 % / 99.8003 % ||T1||/||T2|| : 0.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.013541 | | 3 2 | 1 1 | 17 | | -0.013541 | | 6 7 | 1 1 | 70 | | -0.016586 | | 6 7 | 5 1 | 74 | | -0.007314 | | 7 6 | 1 1 | 55 | | 0.016586 | | 7 6 | 5 1 | 59 | | 0.007314 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.845695 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.506241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007011 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2846 % Double Excitation Contribution (+/-): 0.0902 % / 99.6252 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.031019 | | 3 2 | 1 1 | 17 | | -0.031019 | | 6 7 | 1 1 | 70 | | 0.014642 | | 7 6 | 1 1 | 55 | | -0.014642 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.497586 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.836692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.010670 Printed all double excitations greater than 0.199715 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155345 4.227144 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155128 4.221236 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155133 4.221386 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.186500422114847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1291 % Double Excitation Contribution (+/-): 0.0760 % / 99.7948 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.014046 | | 3 2 | 1 1 | 17 | | -0.014046 | | 6 7 | 1 1 | 70 | | -0.017071 | | 6 7 | 5 1 | 74 | | -0.007297 | | 7 6 | 1 1 | 55 | | 0.017071 | | 7 6 | 5 1 | 59 | | 0.007297 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.840516 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.514407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.007187 Printed all double excitations greater than 0.199871 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.806684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4252291963 11.5710750387 2 0.5059650585 13.7680096031 3 0.5857050804 15.9378459771 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.916404294840191 @@ 5 2 -198.835668432694888 @@ 5 3 -198.755928410749618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4493 % Double Excitation Contribution : 12.5507 % ||T1||/||T2|| : 2.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.892644 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.092586 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.202669 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.202669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.187029 Printed all double excitations greater than 0.070854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0797 % Double Excitation Contribution : 99.9203 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.015495 | | 3 7 | 1 1 | 129 | | -0.015495 | | 6 2 | 1 1 | 57 | | 0.009610 | | 7 3 | 1 1 | 72 | | -0.009610 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.690168 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.690168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.005646 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9375 % Double Excitation Contribution : 91.0625 % ||T1||/||T2|| : 0.3133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.123694 | | 5 1 | 1 2 | 29 | | 0.262501 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.645219 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.645219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.059791 Printed all double excitations greater than 0.190853 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= 0.585705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430794 11.722490 2 0.523941 14.257171 3 0.600736 16.346854 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= 0.600736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430455 11.713278 2 0.522817 14.226562 3 0.599792 16.321178 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= 0.599792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430475 11.713810 2 0.522888 14.228507 3 0.599852 16.322803 Converged root to diff. -0.000060 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.741781489175111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2187 % Double Excitation Contribution : 11.7813 % ||T1||/||T2|| : 2.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.893939 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.094990 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.191624 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.191624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.187850 Printed all double excitations greater than 0.068648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0959 % Double Excitation Contribution : 99.9041 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.017352 | | 3 7 | 1 1 | 129 | | -0.017352 | | 6 2 | 1 1 | 57 | | 0.010436 | | 7 3 | 1 1 | 72 | | -0.010436 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688791 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.006194 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0125 % Double Excitation Contribution : 91.9875 % ||T1||/||T2|| : 0.2951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.127362 | | 5 1 | 1 2 | 29 | | 0.243136 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.647578 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.647578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.056613 Printed all double excitations greater than 0.191820 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= 0.522888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432162 11.759713 2 0.528511 14.381502 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= 0.528511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432042 11.756466 2 0.528110 14.370615 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= 0.528110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432050 11.756676 2 0.528139 14.371397 Converged root to diff. -0.000029 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.813494345573787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4383 % Double Excitation Contribution : 11.5617 % ||T1||/||T2|| : 2.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.894244 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.095689 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.188348 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.188348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.188083 Printed all double excitations greater than 0.068005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1015 % Double Excitation Contribution : 99.8985 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.017948 | | 3 7 | 1 1 | 129 | | -0.017948 | | 6 2 | 1 1 | 57 | | 0.010706 | | 7 3 | 1 1 | 72 | | -0.010706 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688355 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.006373 Printed all double excitations greater than 0.199898 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434000 11.809749 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433966 11.808813 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.907667596415791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6932 % Double Excitation Contribution : 11.3068 % ||T1||/||T2|| : 2.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.894507 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.096498 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.184449 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.184449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.188354 Printed all double excitations greater than 0.067251 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.307981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0976149093 2.6562368019 2 0.1705297342 4.6403501172 3 0.1719184143 4.6781380243 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.244018581862804 @@ 5 2 -199.171103756948781 @@ 5 3 -199.169715076871654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4259 % Double Excitation Contribution (+/-): 0.1137 % / 0.4603 % ||T1||/||T2|| : 13.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.985919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003139 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008962 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008882 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009537 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009025 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004504 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005564 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005676 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008235 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009970 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011168 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006064 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004755 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004755 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007159 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010276 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011687 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004971 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005455 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004705 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003706 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008235 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008233 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003641 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003805 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003706 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004321 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003534 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003045 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003415 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003744 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004711 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003415 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003744 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004711 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003841 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006672 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004249 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003040 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003841 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006672 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004994 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003228 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003204 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003998 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003307 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004994 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003228 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003204 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003998 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003307 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003307 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003468 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004006 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005316 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003744 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004772 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003990 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005109 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003738 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003293 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003991 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004377 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007495 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004006 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005316 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003744 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004772 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003990 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005109 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003738 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003293 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004377 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007495 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003991 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007689 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003704 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004780 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003734 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009422 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003978 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003639 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003057 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013539 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004066 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003105 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004355 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007689 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003704 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004780 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003734 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009422 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003978 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003639 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003057 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013539 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004066 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003105 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.003031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1480 % Double Excitation Contribution (+/-): 0.0733 % / 99.7787 % ||T1||/||T2|| : 0.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.020205 | | 3 7 | 1 1 | 129 | | -0.020205 | | 6 2 | 1 1 | 57 | | -0.013314 | | 7 3 | 1 1 | 72 | | 0.013314 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697337 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.007695 Printed all double excitations greater than 0.199852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7062 % Double Excitation Contribution (+/-): 0.0724 % / 99.2214 % ||T1||/||T2|| : 0.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.019547 | | 3 7 | 1 1 | 129 | | -0.019547 | | 5 1 | 1 2 | 29 | | -0.073772 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695352 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.016807 Printed all double excitations greater than 0.199293 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= 0.171918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097800 2.661263 2 0.173760 4.728245 3 0.175136 4.765699 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= 0.175136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097796 2.661176 2 0.173686 4.726226 3 0.175062 4.763687 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.166571201723144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4301 % Double Excitation Contribution (+/-): 0.1135 % / 0.4565 % ||T1||/||T2|| : 13.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.985928 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008940 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008859 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009522 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009015 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004498 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005561 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005674 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008230 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009946 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011153 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006053 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004739 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004739 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007150 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010253 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011675 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004967 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005452 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008230 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008211 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003629 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003799 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004313 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003529 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003393 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003731 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004696 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003393 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003731 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004696 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003842 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006661 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004252 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003034 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003842 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006661 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004999 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003218 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003201 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004003 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003308 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004999 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003218 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003201 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004003 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003308 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003473 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003990 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005313 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003736 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004777 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003984 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005116 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003734 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003292 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004372 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007480 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003990 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005313 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003736 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004777 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003984 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005116 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003734 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003292 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004372 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007480 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007672 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003703 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004769 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003728 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009400 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003628 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003052 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012988 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003993 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003089 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004350 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007672 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003703 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004769 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003728 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009400 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003628 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003052 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012988 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003993 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003089 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.003020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1513 % Double Excitation Contribution (+/-): 0.0729 % / 99.7758 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.020501 | | 3 7 | 1 1 | 129 | | -0.020501 | | 6 2 | 1 1 | 57 | | -0.013453 | | 7 3 | 1 1 | 72 | | 0.013453 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697291 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.007779 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6704 % Double Excitation Contribution (+/-): 0.0721 % / 99.2576 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.019875 | | 3 7 | 1 1 | 129 | | -0.019875 | | 5 1 | 1 2 | 29 | | -0.071110 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695443 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.016375 Printed all double excitations greater than 0.199329 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= 0.173686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097798 2.661214 2 0.173719 4.727136 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.167914418824296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4301 % Double Excitation Contribution (+/-): 0.1135 % / 0.4565 % ||T1||/||T2|| : 13.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.985928 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008940 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008859 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009522 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009015 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004498 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005561 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005674 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008230 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009946 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011153 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006053 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004739 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004739 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007150 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010253 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011675 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004967 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005452 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008230 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008211 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003629 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003799 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004313 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003529 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003393 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003731 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004696 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003393 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003731 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004696 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003842 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006661 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004252 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003034 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003842 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006661 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004999 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003218 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003201 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004003 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003308 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004999 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003218 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003201 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004003 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003308 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003473 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003990 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005313 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003736 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004777 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003984 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005116 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003734 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003292 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004372 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007480 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003990 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005313 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003736 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004777 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003984 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005116 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003734 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003292 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004372 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007480 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007672 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003703 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004769 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003728 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009400 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003628 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003052 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012988 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003993 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003089 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004350 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007672 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003703 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004769 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003728 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009400 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003628 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003052 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012988 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003993 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003089 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.003020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1513 % Double Excitation Contribution (+/-): 0.0729 % / 99.7758 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.020501 | | 3 7 | 1 1 | 129 | | -0.020501 | | 6 2 | 1 1 | 57 | | -0.013453 | | 7 3 | 1 1 | 72 | | 0.013453 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697291 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.007779 Printed all double excitations greater than 0.199849 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097893 2.663807 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.243740397109519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4308 % Double Excitation Contribution (+/-): 0.1134 % / 0.4559 % ||T1||/||T2|| : 13.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.985930 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008932 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008849 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009516 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009011 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004494 | | 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005559 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005673 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008224 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009934 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011147 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006048 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003678 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004731 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004731 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007145 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010243 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011669 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004964 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005450 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008224 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008196 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003622 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003796 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004308 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003525 | | 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003384 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003725 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004688 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003384 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003725 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004688 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003840 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006659 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004253 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003031 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003840 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006659 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004998 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003213 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004098 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003200 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004006 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003309 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004998 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003213 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004098 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003200 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004006 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003309 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003475 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003982 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005310 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003733 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004780 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003982 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005119 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003731 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003404 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003291 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004367 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007475 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003982 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005310 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003733 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004780 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003982 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005119 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003731 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003404 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003291 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004367 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007475 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007661 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003701 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004765 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003726 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009386 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003623 | | 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003051 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012964 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003980 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003082 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004345 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007661 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003701 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004765 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003726 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009386 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003623 | | 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003051 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012964 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003980 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003082 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.003018 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.709397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1004947893 2.7346023222 2 0.4822768421 13.1234204450 3 0.7066599232 19.2291946768 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.241138701892822 @@ 6 2 -198.859356649109316 @@ 6 3 -198.634973567941898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9103 % Double Excitation Contribution : 31.0897 % ||T1||/||T2|| : 1.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.824259 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.529712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.166024 Printed all double excitations greater than 0.111516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1018 % Double Excitation Contribution : 73.8982 % ||T1||/||T2|| : 0.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.493747 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.815053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.102180 Printed all double excitations greater than 0.171928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9988 % Double Excitation Contribution : 10.0012 % ||T1||/||T2|| : 2.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.929789 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.204584 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.095747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189735 Printed all double excitations greater than 0.063249 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= 0.706660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100520 2.735277 2 0.482368 13.125909 3 0.706661 19.229229 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.634972305152985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9202 % Double Excitation Contribution : 31.0798 % ||T1||/||T2|| : 1.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.824319 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.529616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.166036 Printed all double excitations greater than 0.111499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0963 % Double Excitation Contribution : 73.9037 % ||T1||/||T2|| : 0.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.493692 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.815088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.102169 Printed all double excitations greater than 0.171935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0024 % Double Excitation Contribution : 9.9976 % ||T1||/||T2|| : 3.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.929812 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.204536 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.095743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063238 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= 0.482368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102438 2.787466 2 0.489286 13.314158 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= 0.489286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102380 2.785893 2 0.489089 13.308782 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= 0.489089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102381 2.785937 2 0.489095 13.308939 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.852538966351091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6891 % Double Excitation Contribution : 30.3109 % ||T1||/||T2|| : 1.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.828951 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.522465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.166960 Printed all double excitations greater than 0.110111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6977 % Double Excitation Contribution : 74.3023 % ||T1||/||T2|| : 0.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.489097 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.816828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.101386 Printed all double excitations greater than 0.172398 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105272 2.864595 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105252 2.864060 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.236381219112133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7997 % Double Excitation Contribution : 29.2003 % ||T1||/||T2|| : 1.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.835593 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.511963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.168285 Printed all double excitations greater than 0.108075 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0951394527 2.5888761999 2 0.3944726510 10.7341468661 3 0.6882323084 18.7277537704 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.246494038513106 @@ 6 2 -198.947160840194840 @@ 6 3 -198.653401182742272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4206 % Double Excitation Contribution (+/-): 0.1231 % / 7.4563 % ||T1||/||T2|| : 3.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.952826 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.257285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192271 Printed all double excitations greater than 0.055061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6529 % Double Excitation Contribution (+/-): 1.8829 % / 49.4642 % ||T1||/||T2|| : 0.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.143963 | | 5 2 | 1 1 | 31 | | 0.664813 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.669864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139503 Printed all double excitations greater than 0.143314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7312 % Double Excitation Contribution (+/-): 0.6216 % / 2.6472 % ||T1||/||T2|| : 5.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.947206 | | 5 2 | 2 1 | 32 | | 0.230881 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041152 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.098123 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.055064 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.064416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036160 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= 0.688232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095150 2.589164 2 0.394564 10.736629 3 0.688215 18.727277 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.653418687750218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4240 % Double Excitation Contribution (+/-): 0.1231 % / 7.4529 % ||T1||/||T2|| : 3.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.952843 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.257220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192275 Printed all double excitations greater than 0.055049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6484 % Double Excitation Contribution (+/-): 1.8830 % / 49.4686 % ||T1||/||T2|| : 0.9733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.143967 | | 5 2 | 1 1 | 31 | | 0.664778 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.669895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139497 Printed all double excitations greater than 0.143320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7312 % Double Excitation Contribution (+/-): 0.6216 % / 2.6472 % ||T1||/||T2|| : 5.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.947205 | | 5 2 | 2 1 | 32 | | 0.230881 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041152 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.098123 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.055064 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.064416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036160 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= 0.394564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097058 2.641072 2 0.404323 11.002192 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= 0.404323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096997 2.639431 2 0.404027 10.994128 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= 0.404027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096998 2.639460 2 0.404035 10.994364 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.937598029210818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7845 % Double Excitation Contribution (+/-): 0.1232 % / 7.0923 % ||T1||/||T2|| : 3.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.954765 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.250346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9186 % Double Excitation Contribution (+/-): 1.8967 % / 50.1846 % ||T1||/||T2|| : 0.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.148824 | | 5 2 | 1 1 | 31 | | 0.657608 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.674243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.138447 Printed all double excitations greater than 0.144335 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098747 2.687039 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098747 2.687031 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.242886911496129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0903 % Double Excitation Contribution (+/-): 0.1233 % / 6.7864 % ||T1||/||T2|| : 3.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.956388 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.244365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.192967 Printed all double excitations greater than 0.052573 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.709397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1004947893 2.7346023222 2 0.4822768421 13.1234204450 3 0.7066599232 19.2291946768 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.241138701892794 @@ 7 2 -198.859356649109287 @@ 7 3 -198.634973567941870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9103 % Double Excitation Contribution : 31.0897 % ||T1||/||T2|| : 1.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.824259 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.529712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.166024 Printed all double excitations greater than 0.111516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1018 % Double Excitation Contribution : 73.8982 % ||T1||/||T2|| : 0.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.493747 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.815053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.102180 Printed all double excitations greater than 0.171928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9988 % Double Excitation Contribution : 10.0012 % ||T1||/||T2|| : 2.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.929789 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.204584 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.095747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189735 Printed all double excitations greater than 0.063249 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= 0.706660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100520 2.735277 2 0.482368 13.125909 3 0.706661 19.229229 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.634972305152957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9202 % Double Excitation Contribution : 31.0798 % ||T1||/||T2|| : 1.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.824319 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.529616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.166036 Printed all double excitations greater than 0.111499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0963 % Double Excitation Contribution : 73.9037 % ||T1||/||T2|| : 0.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.493692 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.815088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.102169 Printed all double excitations greater than 0.171935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0024 % Double Excitation Contribution : 9.9976 % ||T1||/||T2|| : 3.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.929812 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.204536 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.095743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063238 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= 0.482368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102438 2.787466 2 0.489286 13.314158 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= 0.489286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102380 2.785893 2 0.489089 13.308782 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= 0.489089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102381 2.785937 2 0.489095 13.308939 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.852538966351062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6891 % Double Excitation Contribution : 30.3109 % ||T1||/||T2|| : 1.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.828951 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.522465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.166960 Printed all double excitations greater than 0.110111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6977 % Double Excitation Contribution : 74.3023 % ||T1||/||T2|| : 0.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.489097 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.816828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.101386 Printed all double excitations greater than 0.172398 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105272 2.864595 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105252 2.864060 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.236381219112133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7997 % Double Excitation Contribution : 29.2003 % ||T1||/||T2|| : 1.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.835593 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.511963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.168285 Printed all double excitations greater than 0.108075 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0951394527 2.5888761999 2 0.3944726510 10.7341468661 3 0.6882323084 18.7277537704 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.246494038513134 @@ 7 2 -198.947160840194925 @@ 7 3 -198.653401182742272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4206 % Double Excitation Contribution (+/-): 0.1231 % / 7.4563 % ||T1||/||T2|| : 3.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.952826 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.257285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192271 Printed all double excitations greater than 0.055061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6529 % Double Excitation Contribution (+/-): 1.8829 % / 49.4642 % ||T1||/||T2|| : 0.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.143963 | | 5 3 | 1 1 | 39 | | 0.664813 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.669864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139503 Printed all double excitations greater than 0.143314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7312 % Double Excitation Contribution (+/-): 0.6216 % / 2.6472 % ||T1||/||T2|| : 5.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.947206 | | 5 3 | 2 1 | 40 | | 0.230881 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041152 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.098123 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.055064 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.064416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036160 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= 0.688232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095150 2.589164 2 0.394564 10.736629 3 0.688215 18.727277 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.653418687750246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4240 % Double Excitation Contribution (+/-): 0.1231 % / 7.4529 % ||T1||/||T2|| : 3.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.952843 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.257220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192275 Printed all double excitations greater than 0.055049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6484 % Double Excitation Contribution (+/-): 1.8830 % / 49.4686 % ||T1||/||T2|| : 0.9733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.143967 | | 5 3 | 1 1 | 39 | | 0.664778 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.669895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.139497 Printed all double excitations greater than 0.143320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7312 % Double Excitation Contribution (+/-): 0.6216 % / 2.6472 % ||T1||/||T2|| : 5.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.947205 | | 5 3 | 2 1 | 40 | | 0.230881 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041152 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.098123 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.055064 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.064416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036160 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= 0.394564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097058 2.641072 2 0.404323 11.002192 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= 0.404323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096997 2.639431 2 0.404027 10.994128 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= 0.404027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096998 2.639460 2 0.404035 10.994364 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.937598029210818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7845 % Double Excitation Contribution (+/-): 0.1232 % / 7.0923 % ||T1||/||T2|| : 3.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.954765 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.250346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9186 % Double Excitation Contribution (+/-): 1.8967 % / 50.1846 % ||T1||/||T2|| : 0.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.148824 | | 5 3 | 1 1 | 39 | | 0.657608 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.674243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.138447 Printed all double excitations greater than 0.144335 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098747 2.687039 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098747 2.687031 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.242886911496100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0903 % Double Excitation Contribution (+/-): 0.1233 % / 6.7864 % ||T1||/||T2|| : 3.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.956388 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.244365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.192967 Printed all double excitations greater than 0.052573 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.807255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1552596320 4.2248294975 2 0.5059141091 13.7666231992 3 0.7967210176 21.6798817172 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.186373859216985 @@ 8 2 -198.835719382102724 @@ 8 3 -198.544912473605024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0333 % Double Excitation Contribution : 99.9667 % ||T1||/||T2|| : 0.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.009373 | | 3 6 | 1 1 | 55 | | -0.009373 | | 6 3 | 1 1 | 32 | | -0.006390 | | 7 2 | 1 1 | 17 | | 0.006390 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698150 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.003651 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0796 % Double Excitation Contribution : 99.9204 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.015493 | | 3 6 | 1 1 | 55 | | 0.015493 | | 6 3 | 1 1 | 32 | | 0.009592 | | 7 2 | 1 1 | 17 | | 0.009592 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690172 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.005643 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8582 % Double Excitation Contribution : 95.1418 % ||T1||/||T2|| : 0.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.153061 | | 3 6 | 1 1 | 55 | | -0.153045 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.354749 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.562101 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.354743 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.562116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.044083 Printed all double excitations greater than 0.195081 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.796721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155579 4.233512 2 0.506848 13.792036 3 0.797121 21.690771 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.797121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155567 4.233184 2 0.506812 13.791069 3 0.797106 21.690359 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.544527454096794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0334 % Double Excitation Contribution : 99.9666 % ||T1||/||T2|| : 0.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.009389 | | 3 6 | 1 1 | 55 | | -0.009389 | | 6 3 | 1 1 | 32 | | -0.006404 | | 7 2 | 1 1 | 17 | | 0.006404 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698147 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.003656 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0804 % Double Excitation Contribution : 99.9196 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.015589 | | 3 6 | 1 1 | 55 | | 0.015589 | | 6 3 | 1 1 | 32 | | 0.009640 | | 7 2 | 1 1 | 17 | | 0.009640 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690097 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.005672 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3990 % Double Excitation Contribution : 94.6010 % ||T1||/||T2|| : 0.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.161401 | | 3 6 | 1 1 | 55 | | -0.161398 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.354060 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.560001 | | 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.354070 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.559980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.046472 Printed all double excitations greater than 0.194526 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163780 4.456678 2 0.529646 14.412408 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163171 4.440120 2 0.528029 14.368410 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163215 4.441298 2 0.528146 14.371571 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441214 2 0.528137 14.371344 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.813496286405950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.009789 | | 3 6 | 1 1 | 55 | | -0.009789 | | 6 3 | 1 1 | 32 | | -0.006578 | | 7 2 | 1 1 | 17 | | 0.006578 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698029 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003766 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1015 % Double Excitation Contribution : 99.8985 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.017952 | | 3 6 | 1 1 | 55 | | 0.017952 | | 6 3 | 1 1 | 32 | | 0.010701 | | 7 2 | 1 1 | 17 | | 0.010701 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688362 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.006373 Printed all double excitations greater than 0.199898 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172284 4.688078 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172074 4.682362 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172079 4.682494 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.169554986543631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0378 % Double Excitation Contribution : 99.9622 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.010217 | | 3 6 | 1 1 | 55 | | -0.010217 | | 6 3 | 1 1 | 32 | | -0.006781 | | 7 2 | 1 1 | 17 | | 0.006781 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.697915 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.697915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003887 Printed all double excitations greater than 0.199962 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.789330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575375735 4.2868154387 2 0.4168332817 11.3426105787 3 0.7796070207 21.2141861733 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.184095917722942 @@ 8 2 -198.924800209516690 @@ 8 3 -198.562026470463309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1344 % Double Excitation Contribution (+/-): 0.0750 % / 99.7905 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.018909 | | 3 6 | 1 1 | 55 | | -0.018909 | | 6 3 | 1 1 | 32 | | 0.012720 | | 7 2 | 1 1 | 17 | | 0.012720 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697546 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.007333 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2019 % Double Excitation Contribution (+/-): 0.0933 % / 99.7049 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.023127 | | 3 6 | 1 1 | 55 | | 0.023127 | | 6 3 | 1 1 | 32 | | -0.015596 | | 7 2 | 1 1 | 17 | | 0.015596 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690061 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.008986 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9560 % Double Excitation Contribution (+/-): 0.9287 % / 81.1154 % ||T1||/||T2|| : 0.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.291282 | | 3 6 | 1 1 | 55 | | -0.291283 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.329204 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.518342 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.329201 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.518349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.084749 Printed all double excitations greater than 0.181156 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157828 4.294729 2 0.417729 11.366977 3 0.779973 21.224148 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157818 4.294433 2 0.417695 11.366061 3 0.779962 21.223842 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.561671620147649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1348 % Double Excitation Contribution (+/-): 0.0750 % / 99.7902 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.018940 | | 3 6 | 1 1 | 55 | | -0.018940 | | 6 3 | 1 1 | 32 | | 0.012737 | | 7 2 | 1 1 | 17 | | 0.012737 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697542 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.007342 Printed all double excitations greater than 0.199865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2036 % Double Excitation Contribution (+/-): 0.0932 % / 99.7032 % ||T1||/||T2|| : 0.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.023251 | | 3 6 | 1 1 | 55 | | 0.023251 | | 6 3 | 1 1 | 32 | | -0.015660 | | 7 2 | 1 1 | 17 | | 0.015660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.689987 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.689987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.009023 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2931 % Double Excitation Contribution (+/-): 0.9216 % / 79.7853 % ||T1||/||T2|| : 0.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.301997 | | 3 6 | 1 1 | 55 | | -0.301998 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.326707 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.513723 | | 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.326700 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.513736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.087848 Printed all double excitations greater than 0.179674 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167797 4.565975 2 0.446504 12.150002 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167058 4.545880 2 0.444492 12.095252 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167110 4.547286 2 0.444634 12.099105 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167106 4.547187 2 0.444624 12.098833 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.897009541378196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1446 % Double Excitation Contribution (+/-): 0.0737 % / 99.7818 % ||T1||/||T2|| : 0.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.019894 | | 3 6 | 1 1 | 55 | | -0.019894 | | 6 3 | 1 1 | 32 | | 0.013157 | | 7 2 | 1 1 | 17 | | 0.013157 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697384 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.007605 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2640 % Double Excitation Contribution (+/-): 0.0933 % / 99.6427 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.027453 | | 3 6 | 1 1 | 55 | | 0.027453 | | 6 3 | 1 1 | 32 | | -0.017755 | | 7 2 | 1 1 | 17 | | 0.017755 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687730 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.010276 Printed all double excitations greater than 0.199736 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173871 4.731266 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173715 4.727025 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173719 4.727123 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.167914916308177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1514 % Double Excitation Contribution (+/-): 0.0729 % / 99.7757 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.020514 | | 3 6 | 1 1 | 55 | | -0.020514 | | 6 3 | 1 1 | 32 | | 0.013456 | | 7 2 | 1 1 | 17 | | 0.013456 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697289 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.007782 Printed all double excitations greater than 0.199849 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7042855393 Total MP2 energy: -199.3119087900 Total CC2 energy: -199.3271909464 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8220316 | 22.36862 | 180415.083 | 90.48 | | ^1Ag | 2 | 0.8333319 | 22.67611 | 182895.209 | 88.38 | | ^1Ag | 3 | 0.8571283 | 23.32365 | 188117.913 | 95.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7864023 | 21.39910 | 172595.359 | 97.26 | | ^3Ag | 2 | 0.8102426 | 22.04782 | 177827.687 | 96.27 | | ^3Ag | 3 | 0.8227546 | 22.38829 | 180573.756 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0869321 | 2.36554 | 19079.400 | 92.80 | | ^1B3u | 2 | 0.7205126 | 19.60615 | 158134.246 | 87.65 | | ^1B3u | 3 | 0.7479919 | 20.35389 | 164165.243 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0516119 | 1.40443 | 11327.505 | 98.18 | | ^3B3u | 2 | 0.7088723 | 19.28940 | 155579.488 | 96.10 | | ^3B3u | 3 | 0.7297770 | 19.85824 | 160167.534 | 96.23 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0869321 | 2.36554 | 19079.400 | 92.80 | | ^1B2u | 2 | 0.7205126 | 19.60615 | 158134.246 | 87.65 | | ^1B2u | 3 | 0.7479919 | 20.35389 | 164165.243 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0516119 | 1.40443 | 11327.505 | 98.18 | | ^3B2u | 2 | 0.7088723 | 19.28940 | 155579.488 | 96.10 | | ^3B2u | 3 | 0.7297770 | 19.85824 | 160167.534 | 96.23 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8220318 | 22.36862 | 180415.119 | 89.93 | | ^1B1g | 2 | 0.8230719 | 22.39693 | 180643.399 | 90.20 | | ^1B1g | 3 | 0.8941875 | 24.33208 | 196251.462 | 92.58 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8102437 | 22.04785 | 177827.931 | 96.27 | | ^3B1g | 2 | 0.8229180 | 22.39274 | 180609.613 | 95.59 | | ^3B1g | 3 | 0.8821786 | 24.00530 | 193615.817 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4577301 | 12.45547 | 100460.155 | 96.40 | | ^1B1u | 2 | 0.7704046 | 20.96377 | 169084.253 | 91.67 | | ^1B1u | 3 | 0.8158361 | 22.20003 | 179055.327 | 89.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1035083 | 2.81660 | 22717.441 | 99.52 | | ^3B1u | 2 | 0.7399279 | 20.13446 | 162395.405 | 97.18 | | ^3B1u | 3 | 0.7591103 | 20.65644 | 166605.451 | 96.73 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1457071 | 3.96489 | 31979.003 | 91.32 | | ^1B2g | 2 | 0.6695328 | 18.21891 | 146945.458 | 91.24 | | ^1B2g | 3 | 0.7937410 | 21.59879 | 174206.009 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1197129 | 3.25755 | 26273.937 | 97.96 | | ^3B2g | 2 | 0.6580461 | 17.90634 | 144424.415 | 96.57 | | ^3B2g | 3 | 0.7844461 | 21.34586 | 172166.022 | 95.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1457071 | 3.96489 | 31979.003 | 91.32 | | ^1B3g | 2 | 0.6695328 | 18.21891 | 146945.458 | 91.24 | | ^1B3g | 3 | 0.7937410 | 21.59879 | 174206.009 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1197129 | 3.25755 | 26273.938 | 97.96 | | ^3B3g | 2 | 0.6580461 | 17.90634 | 144424.416 | 96.57 | | ^3B3g | 3 | 0.7844461 | 21.34586 | 172166.018 | 95.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7704045 | 20.96377 | 169084.252 | 91.67 | | ^1Au | 2 | 0.7717032 | 20.99911 | 169369.271 | 91.83 | | ^1Au | 3 | 0.9445095 | 25.70141 | 207295.866 | 90.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7591112 | 20.65647 | 166605.649 | 96.73 | | ^3Au | 2 | 0.7718250 | 21.00243 | 169396.003 | 96.40 | | ^3Au | 3 | 0.9345564 | 25.43057 | 205111.411 | 95.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5051593368 2 ^1Ag -198.4938590523 3 ^1Ag -198.4700626606 1 ^3Ag -198.5407886226 2 ^3Ag -198.5169483787 3 ^3Ag -198.5044363704 1 ^1B3u -199.2402588046 2 ^1B3u -198.6066783019 3 ^1B3u -198.5791990575 1 ^3B3u -199.2755790341 2 ^3B3u -198.6183186333 3 ^3B3u -198.5974139578 1 ^1B2u -199.2402588046 2 ^1B2u -198.6066783019 3 ^1B2u -198.5791990575 1 ^3B2u -199.2755790341 2 ^3B2u -198.6183186333 3 ^3B2u -198.5974139578 1 ^1B1g -198.5051591741 2 ^1B1g -198.5041190509 3 ^1B1g -198.4330034852 1 ^3B1g -198.5169472666 2 ^3B1g -198.5042729940 3 ^3B1g -198.4450123658 1 ^1B1u -198.8694607970 2 ^1B1u -198.5567863961 3 ^1B1u -198.5113548424 1 ^3B1u -199.2236826704 2 ^3B1u -198.5872630288 3 ^3B1u -198.5680806515 1 ^1B2g -199.1814838858 2 ^1B2g -198.6576581685 3 ^1B2g -198.5334499609 1 ^3B2g -199.2074780787 2 ^3B2g -198.6691448861 3 ^3B2g -198.5427448231 1 ^1B3g -199.1814838858 2 ^1B3g -198.6576581685 3 ^1B3g -198.5334499609 1 ^3B3g -199.2074780769 2 ^3B3g -198.6691448816 3 ^3B3g -198.5427448422 1 ^1Au -198.5567864031 2 ^1Au -198.5554877581 3 ^1Au -198.3826814741 1 ^3Au -198.5680797472 2 ^3Au -198.5553659607 3 ^3Au -198.3926345846 Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3271909464 Total CCSD energy: -199.3102387488 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2969367 | 8.08006 | 65170.083 | 0.12 | | ^1Ag | 2 | 0.2996970 | 8.15517 | 65775.893 | 0.15 | | ^1Ag | 3 | 0.6567377 | 17.87074 | 144137.267 | 17.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7977504 | 21.70789 | 175085.976 | 97.90 | | ^3Ag | 2 | 0.8127723 | 22.11666 | 178382.902 | 97.78 | | ^3Ag | 3 | 0.8365207 | 22.76289 | 183595.065 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0771384 | 2.09904 | 16929.915 | 87.58 | | ^1B3u | 2 | 0.6596392 | 17.94970 | 144774.067 | 12.05 | | ^1B3u | 3 | 0.7624181 | 20.74645 | 167331.435 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0463496 | 1.26124 | 10172.558 | 97.42 | | ^3B3u | 2 | 0.5917603 | 16.10262 | 129876.382 | 24.84 | | ^3B3u | 3 | 0.7295930 | 19.85324 | 160127.152 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0771384 | 2.09904 | 16929.915 | 87.58 | | ^1B2u | 2 | 0.6596392 | 17.94970 | 144774.067 | 12.05 | | ^1B2u | 3 | 0.7624181 | 20.74645 | 167331.435 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0463496 | 1.26124 | 10172.558 | 97.42 | | ^3B2u | 2 | 0.5917603 | 16.10262 | 129876.382 | 24.84 | | ^3B2u | 3 | 0.7295930 | 19.85324 | 160127.152 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2969367 | 8.08006 | 65170.083 | 0.06 | | ^1B1g | 2 | 0.7822714 | 21.28669 | 171688.730 | 2.03 | | ^1B1g | 3 | 0.8593446 | 23.38396 | 188604.340 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2928491 | 7.96883 | 64272.945 | 0.23 | | ^3B1g | 2 | 0.7010698 | 19.07708 | 153867.036 | 2.45 | | ^3B1g | 3 | 0.8365225 | 22.76294 | 183595.473 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4559939 | 12.40822 | 100079.089 | 93.41 | | ^1B1u | 2 | 0.7706182 | 20.96959 | 169131.133 | 6.77 | | ^1B1u | 3 | 0.8066839 | 21.95099 | 177046.649 | 9.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0826050 | 2.24780 | 18129.710 | 99.50 | | ^3B1u | 2 | 0.3068509 | 8.34984 | 67345.984 | 0.28 | | ^3B1u | 3 | 0.3079809 | 8.38059 | 67594.001 | 0.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1233012 | 3.35520 | 27061.487 | 81.95 | | ^1B2g | 2 | 0.6121018 | 16.65614 | 134340.811 | 17.87 | | ^1B2g | 3 | 0.7093967 | 19.30367 | 155694.587 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1082791 | 2.94642 | 23764.510 | 96.30 | | ^3B2g | 2 | 0.5345211 | 14.54506 | 117313.815 | 35.39 | | ^3B2g | 3 | 0.6908462 | 18.79888 | 151623.211 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1233012 | 3.35520 | 27061.487 | 81.95 | | ^1B3g | 2 | 0.6121018 | 16.65614 | 134340.811 | 17.87 | | ^1B3g | 3 | 0.7093967 | 19.30367 | 155694.587 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1082791 | 2.94642 | 23764.510 | 96.30 | | ^3B3g | 2 | 0.5345211 | 14.54506 | 117313.815 | 35.39 | | ^3B3g | 3 | 0.6908462 | 18.79888 | 151623.211 | 97.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3052204 | 8.30547 | 66988.131 | 0.07 | | ^1Au | 2 | 0.7706180 | 20.96958 | 169131.107 | 6.77 | | ^1Au | 3 | 0.8072546 | 21.96651 | 177171.902 | 92.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3068510 | 8.34984 | 67346.013 | 0.28 | | ^3Au | 2 | 0.6872254 | 18.70035 | 150828.537 | 3.15 | | ^3Au | 3 | 0.7893296 | 21.47875 | 173237.814 | 98.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0133019995 2 ^1Ag -199.0105417255 3 ^1Ag -198.6535010328 1 ^3Ag -198.5124883371 2 ^3Ag -198.4974664380 3 ^3Ag -198.4737180764 1 ^1B3u -199.2331003781 2 ^1B3u -198.6505995553 3 ^1B3u -198.5478206275 1 ^3B3u -199.2638891620 2 ^3B3u -198.7184784042 3 ^3B3u -198.5806457557 1 ^1B2u -199.2331003781 2 ^1B2u -198.6505995553 3 ^1B2u -198.5478206275 1 ^3B2u -199.2638891620 2 ^3B2u -198.7184784042 3 ^3B2u -198.5806457557 1 ^1B1g -199.0133020004 2 ^1B1g -198.5279673286 3 ^1B1g -198.4508941376 1 ^3B1g -199.0173896606 2 ^3B1g -198.6091689414 3 ^3B1g -198.4737162141 1 ^1B1u -198.8542448635 2 ^1B1u -198.5396205973 3 ^1B1u -198.5035548552 1 ^3B1u -199.2276337104 2 ^3B1u -199.0033878666 3 ^3B1u -199.0022578143 1 ^1B2g -199.1869375427 2 ^1B2g -198.6981369682 3 ^1B2g -198.6008420084 1 ^3B2g -199.2019596712 2 ^3B2g -198.7757176735 3 ^3B2g -198.6193925616 1 ^1B3g -199.1869375427 2 ^1B3g -198.6981369682 3 ^1B3g -198.6008420084 1 ^3B3g -199.2019596712 2 ^3B3g -198.7757176735 3 ^3B3g -198.6193925616 1 ^1Au -199.0050183646 2 ^1Au -198.5396207157 3 ^1Au -198.5029841582 1 ^3Au -199.0033877312 2 ^3Au -198.6230133617 3 ^3Au -198.5209091836 Total SCF energy: -198.7042855393 Total RSTAR energy: -199.3102387488 Total CC3 energy: -199.3416334912 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1614335 | 4.39283 | 35430.552 | 0.07 | | ^1Ag | 2 | 0.1658729 | 4.51363 | 36404.899 | 0.09 | | ^1Ag | 3 | 0.5295237 | 14.40907 | 116217.009 | 8.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7907564 | 21.51758 | 173550.960 | 80.78 | | ^3Ag | 2 | 0.7989004 | 21.73919 | 175338.371 | 78.92 | | ^3Ag | 3 | 0.8111981 | 22.07382 | 178037.404 | 93.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0705790 | 1.92055 | 15490.291 | 81.32 | | ^1B3u | 2 | 0.5270537 | 14.34186 | 115674.925 | 15.45 | | ^1B3u | 3 | 0.7582577 | 20.63324 | 166418.319 | 88.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0458170 | 1.24674 | 10055.676 | 96.08 | | ^3B3u | 2 | 0.4545289 | 12.36836 | 99757.563 | 29.90 | | ^3B3u | 3 | 0.7235808 | 19.68963 | 158807.626 | 95.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0705790 | 1.92055 | 15490.291 | 81.32 | | ^1B2u | 2 | 0.5270537 | 14.34186 | 115674.925 | 15.45 | | ^1B2u | 3 | 0.7582577 | 20.63324 | 166418.319 | 88.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0458170 | 1.24674 | 10055.676 | 96.08 | | ^3B2u | 2 | 0.4545289 | 12.36836 | 99757.563 | 29.90 | | ^3B2u | 3 | 0.7235808 | 19.68963 | 158807.626 | 95.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1614336 | 4.39283 | 35430.585 | 0.03 | | ^1B1g | 2 | 0.5417267 | 14.74113 | 118895.268 | 0.10 | | ^1B1g | 3 | 0.8094824 | 22.02714 | 177660.850 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1551331 | 4.22139 | 34047.773 | 0.13 | | ^3B1g | 2 | 0.4628809 | 12.59563 | 101590.605 | 0.28 | | ^3B1g | 3 | 0.7961681 | 21.66484 | 174738.697 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4339659 | 11.80881 | 95244.504 | 88.69 | | ^1B1u | 2 | 0.5281391 | 14.37140 | 115913.143 | 0.10 | | ^1B1u | 3 | 0.5998520 | 16.32280 | 131652.296 | 8.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0978931 | 2.66381 | 21485.051 | 99.43 | | ^3B1u | 2 | 0.1737191 | 4.72714 | 38126.929 | 0.15 | | ^3B1u | 3 | 0.1750623 | 4.76369 | 38421.731 | 0.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1052523 | 2.86406 | 23100.203 | 70.80 | | ^1B2g | 2 | 0.4890945 | 13.30894 | 107343.840 | 25.70 | | ^1B2g | 3 | 0.7066612 | 19.22923 | 155094.202 | 90.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0987466 | 2.68703 | 21672.369 | 93.09 | | ^3B2g | 2 | 0.4040355 | 10.99436 | 88675.533 | 47.92 | | ^3B2g | 3 | 0.6882148 | 18.72728 | 151045.689 | 96.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1052523 | 2.86406 | 23100.203 | 70.80 | | ^1B3g | 2 | 0.4890945 | 13.30894 | 107343.840 | 25.70 | | ^1B3g | 3 | 0.7066612 | 19.22923 | 155094.202 | 90.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0987466 | 2.68703 | 21672.369 | 93.09 | | ^3B3g | 2 | 0.4040355 | 10.99436 | 88675.533 | 47.92 | | ^3B3g | 3 | 0.6882148 | 18.72728 | 151045.689 | 96.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1720785 | 4.68249 | 37766.866 | 0.04 | | ^1Au | 2 | 0.5281372 | 14.37134 | 115912.717 | 0.10 | | ^1Au | 3 | 0.7971060 | 21.69036 | 174944.552 | 5.40 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1737186 | 4.72712 | 38126.820 | 0.15 | | ^3Au | 2 | 0.4446239 | 12.09883 | 97583.677 | 0.26 | | ^3Au | 3 | 0.7799619 | 21.22384 | 171181.843 | 19.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1802000172 2 ^1Ag -199.1757605630 3 ^1Ag -198.8121098330 1 ^3Ag -198.5508771260 2 ^3Ag -198.5427330814 3 ^3Ag -198.5304353849 1 ^1B3u -199.2710545296 2 ^1B3u -198.8145797487 3 ^1B3u -198.5833758326 1 ^3B3u -199.2958164605 2 ^3B3u -198.8871045869 3 ^3B3u -198.6180527003 1 ^1B2u -199.2710545296 2 ^1B2u -198.8145797487 3 ^1B2u -198.5833758326 1 ^3B2u -199.2958164605 2 ^3B2u -198.8871045869 3 ^3B2u -198.6180527003 1 ^1B1g -199.1801998643 2 ^1B1g -198.7999067847 3 ^1B1g -198.5321510894 1 ^3B1g -199.1865004221 2 ^3B1g -198.8787526324 3 ^3B1g -198.5454654009 1 ^1B1u -198.9076675964 2 ^1B1u -198.8134943456 3 ^1B1u -198.7417814892 1 ^3B1u -199.2437403971 2 ^3B1u -199.1679144188 3 ^3B1u -199.1665712017 1 ^1B2g -199.2363812191 2 ^1B2g -198.8525389664 3 ^1B2g -198.6349723052 1 ^3B2g -199.2428869115 2 ^3B2g -198.9375980292 3 ^3B2g -198.6534186878 1 ^1B3g -199.2363812191 2 ^1B3g -198.8525389664 3 ^1B3g -198.6349723052 1 ^3B3g -199.2428869115 2 ^3B3g -198.9375980292 3 ^3B3g -198.6534186878 1 ^1Au -199.1695549865 2 ^1Au -198.8134962864 3 ^1Au -198.5445274541 1 ^3Au -199.1679149163 2 ^3Au -198.8970095414 3 ^3Au -198.5616716201 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 117718.083 29609.088 Date and time (Linux) : Thu Jan 23 04:31:17 2020 Host name : nazare049.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 hours 42 minutes 1 second Total wall time used in DALTON: 8 hours 13 minutes 30 seconds Date and time (Linux) : Thu Jan 23 04:31:17 2020 Host name : nazare049.cluster