************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 09:19:19 2020 Host name : nazare013.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 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.370998 0.000000 1.000000 0.000000 IC 22.370998 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22590.81 MHz ( 0.753548 cm-1) @ Nuclear repulsion energy : 27.931034482759 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 2.37 seconds Total CPU time used in HERMIT: 2.56 seconds Total wall time used in HERMIT: 0.65 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 -26.384764 -1.733175 -0.796794 Huckel EHT eigenvalues for symmetry : 2 -0.786131 Huckel EHT eigenvalues for symmetry : 3 -0.786131 Huckel EHT eigenvalues for symmetry : 5 -26.383930 -1.480025 -0.591711 Huckel EHT eigenvalues for symmetry : 6 -0.673869 Huckel EHT eigenvalues for symmetry : 7 -0.673869 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 09:19:19 2020 Host name : nazare013.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 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -198.650795754 1.93D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002195 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.740198554 3.67D-01 -8.94D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001120 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.744624577 7.12D-02 -4.43D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002216 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.745053467 2.63D-02 -4.29D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001659 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.745088699 5.90D-03 -3.52D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001854 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.745090387 8.02D-04 -1.69D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001805 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.745090429 7.40D-05 -4.19D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001809 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.745090429 6.72D-06 -2.80D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001809 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.745090429 7.64D-07 -4.04D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.745090429242 7.64D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.43730399 -1.71417563 -0.70768467 0.45281904 0.66700662 1.45940282 1.83424016 1.99513156 2.20526774 3.92808570 4.19954377 5.07637171 5.20226398 5.27374845 6.25031018 11.12786224 11.72306146 11.75079855 11.91719307 14.18084979 14.82202792 14.88563517 14.99328645 2 B3u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074 4.44778569 5.11737549 5.32747065 11.56995939 11.86242603 14.27981682 14.85836402 15.08400949 15.13517640 31.22247883 33.76323718 3 B2u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074 4.44778569 5.11737549 5.32747065 11.56995939 11.86242603 14.27981682 14.85836402 15.08400949 15.13517640 31.22247883 33.76323718 4 B1g 1.45940282 4.19954377 5.20226398 11.75079855 11.91719307 14.88563517 14.99328645 31.19893260 5 B1u -26.43711540 -1.52565514 0.00689087 0.52362811 0.88545847 1.69493282 2.02044947 2.31755564 3.23001079 4.76826861 5.10774596 5.35115637 5.42569698 5.72831898 7.20566274 11.21450840 11.91933423 11.97507667 12.53501203 14.58494745 14.90556495 15.12406073 6 B2g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246 5.09047213 5.24832761 5.98345485 11.89782857 12.28112378 14.35269746 14.86496381 15.18225342 15.97023681 31.51208708 34.14175855 7 B3g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246 5.09047213 5.24832761 5.98345485 11.89782857 12.28112378 14.35269746 14.86496381 15.18225342 15.97023681 31.51208708 34.14175855 8 Au 1.69493282 4.76826861 5.35115637 11.91933423 11.97507667 14.90556495 15.32840150 31.35224420 E(LUMO) : 0.00689087 au (symmetry 5) - E(HOMO) : -0.68685773 au (symmetry 7) ------------------------------------------ gap : 0.69374860 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.568 0.304 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.745090429242 @ Nuclear repulsion: 27.931034482759 @ Electronic energy: -226.676124912000 @ Final gradient norm: 0.000000763630 Date and time (Linux) : Thu Jan 23 09:19:20 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0051 0.0019 -0.0863 0.0184 0.0000 0.0924 2 F :s 0.0040 0.6606 0.1370 -0.0497 0.0249 0.0000 0.6794 3 F :s -0.0001 0.0025 -0.0021 0.8685 -0.2406 -0.0000 -0.8490 4 F :s -0.0013 0.0042 -0.0036 -0.0481 0.0025 -0.0000 1.1531 5 F :s -0.0017 -0.0233 0.0764 -3.1191 0.5446 -0.0000 1.0332 6 F :pz -0.0040 -0.0602 0.6315 0.0715 0.2726 -0.0000 -0.1730 7 F :pz 0.0020 -0.0002 -0.0111 -0.1040 -0.6271 0.0000 0.3225 8 F :pz 0.0026 -0.0022 0.0297 0.5218 2.8192 -0.0000 -1.4765 9 F :pz 0.0009 0.0084 -0.0003 -0.3043 -1.3183 0.0000 0.5007 10 F :dxx -0.0006 0.0014 0.0008 0.0318 -0.0068 -0.0034 -0.0263 11 F :dyy -0.0006 0.0014 0.0008 0.0318 -0.0068 0.0034 -0.0263 12 F :dzz -0.0001 0.0013 -0.0014 0.0311 -0.0063 -0.0000 -0.0329 13 F :dxx 0.0013 -0.0019 0.0005 0.0582 -0.0119 -0.0280 -0.0394 14 F :dyy 0.0013 -0.0019 0.0005 0.0582 -0.0119 0.0280 -0.0394 15 F :dzz -0.0008 0.0009 -0.0035 0.0655 -0.0344 0.0000 -0.1045 16 F :dxx 0.0001 0.0010 -0.0017 0.5703 -0.1510 -0.3572 -0.2657 17 F :dyy 0.0001 0.0010 -0.0017 0.5703 -0.1510 0.3572 -0.2657 18 F :dzz 0.0001 0.0064 -0.0204 0.5781 -0.1821 -0.0000 -0.7830 19 F :fxxz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 -0.0011 0.0037 20 F :fyyz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 0.0011 0.0037 21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 -0.0109 -0.0000 0.0085 22 F :fxxz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 0.0097 0.1679 23 F :fyyz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 -0.0097 0.1679 24 F :fzzz -0.0001 -0.0016 0.0008 -0.0536 -0.2945 0.0000 0.1380 25 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 0.0077 -0.0132 26 F :g500 -0.0003 0.0005 0.0002 0.0215 -0.0065 0.0000 -0.0265 27 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 0.0069 -0.0174 28 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 -0.0077 -0.0132 29 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 -0.0069 -0.0174 Orbital 8 9 10 11 12 13 1 F :s 0.2126 -0.0045 0.0929 0.0000 -0.3655 -0.0000 2 F :s 1.2101 0.0398 0.1355 0.0000 -0.7857 -0.0000 3 F :s -2.1613 -0.0908 -1.4779 -0.0000 4.9639 0.0000 4 F :s 2.2037 0.1028 2.4392 0.0000 -8.0306 -0.0000 5 F :s 3.4747 -0.0023 0.7518 0.0000 -2.5987 0.0000 6 F :pz 0.1044 -0.7352 0.3135 -0.0000 0.2851 -0.0000 7 F :pz -0.1438 -1.7732 -0.5767 0.0000 -0.5741 0.0000 8 F :pz 0.5056 7.2992 2.8095 -0.0000 3.1903 0.0000 9 F :pz -0.2909 -0.8636 -0.3436 0.0000 -0.3408 -0.0000 10 F :dxx -0.0724 -0.0003 -0.0577 -0.0043 0.1530 0.0740 11 F :dyy -0.0724 -0.0003 -0.0577 0.0043 0.1530 -0.0740 12 F :dzz -0.0646 0.0070 -0.0044 -0.0000 0.1558 0.0000 13 F :dxx -0.1652 -0.0013 -0.0790 -0.0046 0.3679 0.0212 14 F :dyy -0.1652 -0.0013 -0.0790 0.0046 0.3679 -0.0212 15 F :dzz -0.1433 -0.0342 -0.1970 -0.0000 0.3781 0.0000 16 F :dxx -1.3332 -0.0817 -0.3147 -0.0186 1.3020 -0.2369 17 F :dyy -1.3332 -0.0817 -0.3147 0.0186 1.3020 0.2369 18 F :dzz -0.9526 0.0335 -0.5010 -0.0000 1.2862 0.0000 19 F :fxxz 0.0012 -0.0287 -0.0382 0.0352 -0.0362 0.0016 20 F :fyyz 0.0012 -0.0287 -0.0382 -0.0352 -0.0362 -0.0016 21 F :fzzz -0.0005 -0.0284 -0.0150 0.0000 -0.0322 -0.0000 22 F :fxxz -0.0514 -0.7776 -0.2338 -0.3564 -0.4508 -0.0330 23 F :fyyz -0.0514 -0.7776 -0.2338 0.3564 -0.4508 0.0330 24 F :fzzz -0.0550 -0.8136 -0.5530 0.0000 -0.4917 -0.0000 25 F :g500 -0.0236 -0.0013 -0.0288 -0.0029 0.0547 0.0480 26 F :g500 -0.0472 -0.0026 -0.0577 -0.0000 0.1094 0.0000 27 F :g500 -0.0496 0.0023 -0.0186 0.0015 0.1103 0.0488 28 F :g500 -0.0236 -0.0013 -0.0288 0.0029 0.0547 -0.0480 29 F :g500 -0.0496 0.0023 -0.0186 -0.0015 0.1103 -0.0488 30 F :g500 -0.0259 0.0043 0.0160 0.0000 0.0557 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790 2 F :px -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632 3 F :px 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922 4 F :px -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768 5 F :dxz -0.0011 -0.0002 -0.0090 0.0017 0.0109 -0.0000 -0.0283 6 F :dxz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191 7 F :dxz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187 8 F :fxxx 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723 9 F :fxyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723 10 F :fxzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 0.0000 -0.0731 11 F :fxxx -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374 12 F :fxyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374 13 F :fxzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091 14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190 15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190 16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145 Orbital 8 9 10 11 1 F :px 0.1063 0.3530 0.0000 5.3179 2 F :px -0.1851 -0.2405 -0.0000 -2.5335 3 F :px 1.1369 -0.2699 -0.0000 -5.8437 4 F :px -0.1302 -0.0688 -0.0000 -1.0774 5 F :dxz 0.1444 0.0342 0.0000 -0.0030 6 F :dxz 0.0627 -0.1000 -0.0000 0.0096 7 F :dxz -0.4403 0.0161 -0.0000 -0.0044 8 F :fxxx -0.0146 0.0179 -0.0002 0.0587 9 F :fxyy -0.0146 0.0179 0.0007 0.0587 10 F :fxzz -0.0142 -0.0078 0.0000 -0.0015 11 F :fxxx -0.1890 0.0235 -0.0011 0.5643 12 F :fxyy -0.1890 0.0235 0.0034 0.5643 13 F :fxzz -0.1448 -0.0049 0.0000 0.5862 14 F :g500 0.0893 0.1724 -0.1443 -0.0117 15 F :g500 0.0893 0.1724 0.4328 -0.0117 16 F :g500 0.0966 -0.2047 0.0000 0.0114 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790 2 F :py -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632 3 F :py 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922 4 F :py -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768 5 F :dyz -0.0011 -0.0002 -0.0090 0.0017 0.0109 0.0000 -0.0283 6 F :dyz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191 7 F :dyz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187 8 F :fxxy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723 9 F :fyyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723 10 F :fyzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 -0.0000 -0.0731 11 F :fxxy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374 12 F :fyyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374 13 F :fyzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091 14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190 15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190 16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145 Orbital 8 9 10 11 1 F :py 0.1063 0.3530 0.0000 5.3179 2 F :py -0.1851 -0.2405 -0.0000 -2.5335 3 F :py 1.1369 -0.2699 -0.0000 -5.8437 4 F :py -0.1302 -0.0688 -0.0000 -1.0774 5 F :dyz 0.1444 0.0342 0.0000 -0.0030 6 F :dyz 0.0627 -0.1000 -0.0000 0.0096 7 F :dyz -0.4403 0.0161 -0.0000 -0.0044 8 F :fxxy -0.0146 0.0179 0.0007 0.0587 9 F :fyyy -0.0146 0.0179 -0.0002 0.0587 10 F :fyzz -0.0142 -0.0078 0.0000 -0.0015 11 F :fxxy -0.1890 0.0235 0.0034 0.5643 12 F :fyyy -0.1890 0.0235 -0.0011 0.5643 13 F :fyzz -0.1448 -0.0049 0.0000 0.5862 14 F :g500 0.0893 0.1724 0.4328 -0.0117 15 F :g500 0.0893 0.1724 -0.1443 -0.0117 16 F :g500 0.0966 -0.2047 0.0000 0.0114 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0069 0.0085 0.1480 -0.0051 -0.0000 -0.1792 0.0336 2 F :dxy 0.0561 0.0093 0.0424 0.0520 0.0000 3.9706 -0.6169 3 F :dxy 0.7144 0.0372 -0.4739 -0.0163 0.0000 0.1034 -0.0383 4 F :fxyz 0.0023 -0.0703 0.0032 0.0203 0.0000 0.1168 0.8007 5 F :fxyz -0.0194 0.7129 -0.0659 0.0183 0.0000 -0.0398 -0.3254 6 F :g500 -0.0154 0.0058 0.0960 -0.0822 -0.2041 -0.5011 0.0821 7 F :g500 -0.0154 0.0058 0.0960 -0.0822 0.2041 -0.5011 0.0821 8 F :g500 -0.0138 -0.0029 0.0975 0.4560 0.0000 -0.5107 0.0627 Orbital 8 1 F :dxy -3.7851 2 F :dxy 15.3280 3 F :dxy -0.4344 6 F :g500 -1.6350 7 F :g500 -1.6350 8 F :g500 -1.6358 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0042 0.0016 0.0443 0.0866 0.0000 -0.1289 2 F :s 0.0040 0.7071 -0.1783 0.0249 0.1355 0.0000 -0.7704 3 F :s -0.0001 0.0100 -0.0188 -0.4386 -1.0302 0.0000 1.2887 4 F :s -0.0015 -0.0011 0.0228 0.1885 -0.9052 -0.0000 -1.6921 5 F :s -0.0015 0.0002 -0.1982 0.8622 7.4063 -0.0000 -1.0528 6 F :pz -0.0040 0.0742 0.7060 -0.3502 0.1181 -0.0000 -0.5661 7 F :pz 0.0022 -0.0005 0.0366 0.3825 -0.3686 0.0000 -0.9811 8 F :pz 0.0020 -0.0087 -0.1789 -1.8755 1.6555 -0.0000 4.4768 9 F :pz 0.0008 -0.0086 0.3170 1.3787 -2.5351 -0.0000 -0.9147 10 F :dxx -0.0006 0.0021 -0.0016 -0.0168 -0.0309 -0.0031 0.0427 11 F :dyy -0.0006 0.0021 -0.0016 -0.0168 -0.0309 0.0031 0.0427 12 F :dzz -0.0001 0.0006 -0.0002 -0.0146 -0.0372 -0.0000 0.0384 13 F :dxx 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 -0.0356 0.0788 14 F :dyy 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 0.0356 0.0788 15 F :dzz -0.0008 0.0003 -0.0004 -0.0366 -0.0685 0.0000 0.1273 16 F :dxx 0.0001 0.0046 -0.0056 -0.2380 -0.8940 -0.3875 0.5398 17 F :dyy 0.0001 0.0046 -0.0056 -0.2380 -0.8940 0.3875 0.5398 18 F :dzz 0.0002 0.0005 0.0007 -0.3077 -0.8534 0.0000 0.9646 19 F :fxxz -0.0001 -0.0000 0.0013 0.0109 -0.0067 0.0012 -0.0255 20 F :fyyz -0.0001 -0.0000 0.0013 0.0109 -0.0067 -0.0012 -0.0255 21 F :fzzz -0.0001 0.0001 0.0017 0.0093 -0.0062 -0.0000 -0.0229 22 F :fxxz -0.0001 0.0004 0.0207 0.1911 -0.1672 -0.0083 -0.4819 23 F :fyyz -0.0001 0.0004 0.0207 0.1911 -0.1672 0.0083 -0.4819 24 F :fzzz -0.0001 0.0009 0.0212 0.1941 -0.1622 0.0000 -0.4907 25 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 0.0080 0.0183 26 F :g500 -0.0003 0.0009 -0.0009 -0.0124 -0.0201 0.0000 0.0365 27 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 0.0079 0.0234 28 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 -0.0080 0.0183 29 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 -0.0079 0.0234 30 F :g500 0.0000 0.0001 0.0001 -0.0033 -0.0145 -0.0000 0.0071 Orbital 8 9 10 11 12 1 F :s 0.1926 0.0702 0.0000 0.2573 -0.0000 2 F :s 1.0962 0.3892 0.0000 0.5125 -0.0000 3 F :s -2.1608 -1.1062 -0.0000 -3.6949 0.0000 4 F :s 0.8691 1.7191 0.0000 5.9802 -0.0000 5 F :s 7.9752 0.1880 -0.0000 1.9403 -0.0000 6 F :pz -0.1733 -0.1578 -0.0000 -0.3512 0.0000 7 F :pz -0.5517 -2.7080 -0.0000 0.8142 0.0000 8 F :pz 2.4077 10.4975 0.0000 -4.7774 -0.0000 9 F :pz -2.0145 -0.0622 0.0000 0.5245 0.0000 10 F :dxx -0.0644 -0.0297 -0.0175 -0.1259 0.0766 11 F :dyy -0.0644 -0.0297 0.0175 -0.1259 -0.0766 12 F :dzz -0.0674 -0.0165 0.0000 -0.0781 -0.0000 13 F :dxx -0.1851 -0.0502 -0.0065 -0.2733 0.0093 14 F :dyy -0.1851 -0.0502 0.0065 -0.2733 -0.0093 15 F :dzz -0.0971 -0.1486 0.0000 -0.2942 0.0000 16 F :dxx -1.7014 -0.2337 0.0308 -0.9215 -0.2789 17 F :dyy -1.7014 -0.2337 -0.0308 -0.9215 0.2789 18 F :dzz -1.1090 -1.6651 -0.0000 -1.0878 0.0000 19 F :fxxz -0.0103 -0.0268 -0.0293 0.0549 -0.0077 20 F :fyyz -0.0103 -0.0268 0.0293 0.0549 0.0077 21 F :fzzz -0.0097 -0.0269 -0.0000 0.0526 -0.0000 22 F :fxxz -0.2538 -1.0711 0.3674 0.7248 0.1075 23 F :fyyz -0.2538 -1.0711 -0.3674 0.7248 -0.1075 24 F :fzzz -0.2426 -1.0922 -0.0000 0.7058 0.0000 25 F :g500 -0.0190 -0.0184 -0.0121 -0.0499 0.0487 26 F :g500 -0.0379 -0.0368 -0.0000 -0.0998 0.0000 27 F :g500 -0.0534 -0.0079 -0.0086 -0.0676 0.0526 28 F :g500 -0.0190 -0.0184 0.0121 -0.0499 -0.0487 29 F :g500 -0.0534 -0.0079 0.0086 -0.0676 -0.0526 30 F :g500 -0.0333 0.0038 0.0000 -0.0188 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022 2 F :px -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634 3 F :px -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834 4 F :px 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661 5 F :dxz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789 6 F :dxz -0.0004 0.0011 0.0941 0.0453 -0.0000 0.0032 0.0035 7 F :dxz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893 8 F :fxxx 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604 9 F :fxyy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604 10 F :fxzz 0.0008 0.0120 -0.0177 0.0278 -0.0000 0.0205 -0.0732 11 F :fxxx 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278 12 F :fxyy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278 13 F :fxzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220 14 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487 15 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487 16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484 Orbital 8 9 10 11 1 F :px -0.0313 -0.0000 0.3837 5.2811 2 F :px 0.4513 0.0000 -0.1497 -2.4158 3 F :px -1.8407 0.0000 -0.7438 -6.0804 4 F :px -0.0576 0.0000 -0.0645 -0.9986 5 F :dxz -0.1267 0.0000 0.0269 -0.0125 6 F :dxz 0.0535 -0.0000 -0.2726 0.0973 7 F :dxz 0.8704 -0.0000 0.1323 0.0096 8 F :fxxx 0.0025 0.0018 0.0346 0.0363 9 F :fxyy 0.0025 -0.0053 0.0346 0.0363 10 F :fxzz 0.0342 -0.0000 -0.0646 0.0564 11 F :fxxx 0.3443 -0.0002 0.0856 0.5980 12 F :fxyy 0.3443 0.0005 0.0856 0.5980 13 F :fxzz -0.2322 0.0000 0.0357 0.5890 14 F :g500 -0.0748 -0.1444 -0.1373 -0.0022 15 F :g500 -0.0748 0.4332 -0.1373 -0.0022 16 F :g500 -0.0954 0.0000 0.2418 -0.0225 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022 2 F :py -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634 3 F :py -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834 4 F :py 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661 5 F :dyz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789 6 F :dyz -0.0004 0.0011 0.0941 0.0453 0.0000 0.0032 0.0035 7 F :dyz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893 8 F :fxxy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604 9 F :fyyy 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604 10 F :fyzz 0.0008 0.0120 -0.0177 0.0278 0.0000 0.0205 -0.0732 11 F :fxxy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278 12 F :fyyy 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278 13 F :fyzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220 14 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487 15 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487 16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484 Orbital 8 9 10 11 1 F :py -0.0313 0.0000 0.3837 5.2811 2 F :py 0.4513 -0.0000 -0.1497 -2.4158 3 F :py -1.8407 -0.0000 -0.7438 -6.0804 4 F :py -0.0576 0.0000 -0.0645 -0.9986 5 F :dyz -0.1267 0.0000 0.0269 -0.0125 6 F :dyz 0.0535 -0.0000 -0.2726 0.0973 7 F :dyz 0.8704 -0.0000 0.1323 0.0096 8 F :fxxy 0.0025 -0.0053 0.0346 0.0363 9 F :fyyy 0.0025 0.0018 0.0346 0.0363 10 F :fyzz 0.0342 -0.0000 -0.0646 0.0564 11 F :fxxy 0.3443 0.0005 0.0856 0.5980 12 F :fyyy 0.3443 -0.0002 0.0856 0.5980 13 F :fyzz -0.2322 0.0000 0.0357 0.5890 14 F :g500 -0.0748 0.4332 -0.1373 -0.0022 15 F :g500 -0.0748 -0.1444 -0.1373 -0.0022 16 F :g500 -0.0954 0.0000 0.2418 -0.0225 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0062 -0.0351 0.1532 -0.0000 0.0002 -0.1891 0.0502 2 F :dxy 0.0712 -0.0129 0.0187 -0.0000 -0.0697 3.9792 -0.8504 3 F :dxy 0.7749 0.0616 -0.5577 0.0000 0.0268 0.1252 -0.0630 4 F :fxyz -0.0025 -0.0586 -0.0153 -0.0000 -0.0394 -0.1604 -0.8082 5 F :fxyz 0.0166 0.7349 0.2149 0.0000 -0.0133 0.0631 0.3877 6 F :g500 -0.0160 -0.0241 0.0973 -0.2041 -0.0710 -0.5049 0.1146 7 F :g500 -0.0160 -0.0241 0.0973 0.2041 -0.0710 -0.5049 0.1146 8 F :g500 -0.0158 -0.0172 0.1051 0.0000 0.4698 -0.5001 0.0781 Orbital 8 1 F :dxy -3.7923 2 F :dxy 15.3452 3 F :dxy -0.4698 5 F :fxyz 0.0115 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6355 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Thu Jan 23 09:19:20 2020 Host name : nazare013.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 -26.4373 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4371 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 : -199.3335654652153153 Iter. 1: Coupled cluster CC2 energy : -199.3335346810976603 Iter. 2: Coupled cluster CC2 energy : -199.3426985358516390 Iter. 3: Coupled cluster CC2 energy : -199.3448601803182498 Iter. 4: Coupled cluster CC2 energy : -199.3447743516667572 Iter. 5: Coupled cluster CC2 energy : -199.3447565750618367 Iter. 6: Coupled cluster CC2 energy : -199.3447693715181117 Iter. 7: Coupled cluster CC2 energy : -199.3447692224539765 Iter. 8: Coupled cluster CC2 energy : -199.3447691867499145 Iter. 9: Coupled cluster CC2 energy : -199.3447691721503361 Iter. 10: Coupled cluster CC2 energy : -199.3447691757449718 CC2 energy converged to within 0.10D-07 is -199.344769175745 Final 2-norm of the CC vector function: 4.43428060D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7450904292 Total MP2 energy: -199.3335654652 Total CC2 energy: -199.3447691757 +--------------------------------------------+ ! 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. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8593814087 23.3849576959 2 0.8635968159 23.4996647607 3 0.8799381709 23.9443356482 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.485387767012497 @@ 1 2 -198.481172359817947 @@ 1 3 -198.464831004887941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4309 % Double Excitation Contribution : 7.5691 % ||T1||/||T2|| : 3.4945 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 | | -0.678434 | | 3 3 | 1 1 | 70 | | 0.678434 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.145442 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.145442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4981 % Double Excitation Contribution : 7.5019 % ||T1||/||T2|| : 3.5114 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 | | 0.622260 | | 2 2 | 1 1 | 55 | | 0.451283 | | 3 3 | 1 1 | 70 | | 0.451283 | | 6 6 | 1 1 | 113 | | -0.214015 | | 7 7 | 1 1 | 128 | | -0.214015 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.065166 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.060995 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.060995 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.118726 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.118726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192352 Printed all double excitations greater than 0.054779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4047 % Double Excitation Contribution : 6.5953 % ||T1||/||T2|| : 3.7633 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 | | 0.703656 | | 2 2 | 1 1 | 55 | | -0.308618 | | 3 3 | 1 1 | 70 | | -0.308618 | | 6 6 | 1 1 | 113 | | 0.323959 | | 7 7 | 1 1 | 128 | | 0.323959 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.059577 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.077399 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.077399 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.089072 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.089072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193292 Printed all double excitations greater than 0.051363 -------------------------- 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 0.8125047478 22.1093788652 2 0.8441438424 22.9703224243 3 0.8447454587 22.9866932365 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.532264427931949 @@ 1 2 -198.500625333335847 @@ 1 3 -198.500023717036214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2755 % Double Excitation Contribution (+/-): 0.7079 % / 1.0166 % ||T1||/||T2|| : 7.5490 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 | | 0.593131 | | 3 3 | 1 1 | 70 | | 0.593131 | | 5 5 | 1 1 | 85 | | 0.260777 | | 6 6 | 1 1 | 113 | | 0.303142 | | 7 7 | 1 1 | 128 | | 0.303142 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.041115 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.041115 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053737 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.053737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4828 % Double Excitation Contribution (+/-): 0.9591 % / 1.5582 % ||T1||/||T2|| : 6.2230 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 | | 0.675339 | | 3 3 | 1 1 | 70 | | -0.675339 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.058407 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.058407 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.064548 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.064548 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.033952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6817 % Double Excitation Contribution (+/-): 0.3495 % / 0.9689 % ||T1||/||T2|| : 8.6517 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 | | 0.759058 | | 5 5 | 1 1 | 85 | | 0.606771 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027114 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.038276 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.033066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022964 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1269762523 3.4551995879 2 0.7436539960 20.2358546049 3 0.7620787321 20.7372171785 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.217792923406932 @@ 2 2 -198.601115179728055 @@ 2 3 -198.582690443604150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4385 % Double Excitation Contribution : 5.5615 % ||T1||/||T2|| : 4.1208 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 | | 0.962503 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.170752 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.047593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4509 % Double Excitation Contribution : 8.5491 % ||T1||/||T2|| : 3.2706 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 | | 0.932846 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.174061 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.111067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191260 Printed all double excitations greater than 0.058478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9265 % Double Excitation Contribution : 7.0735 % ||T1||/||T2|| : 3.6245 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 | | 0.936099 | | 5 6 | 2 1 | 82 | | -0.209824 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.181587 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.057568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0859069687 2.3376475320 2 0.7285474288 19.8247840013 3 0.7468119638 20.3217872784 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.258862207030063 @@ 2 2 -198.616221746907740 @@ 2 3 -198.597957211988245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5175 % Double Excitation Contribution (+/-): 0.3216 % / 1.1609 % ||T1||/||T2|| : 8.1520 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 | | 0.980702 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071553 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.027228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1000 % Double Excitation Contribution (+/-): 0.6756 % / 1.2244 % ||T1||/||T2|| : 7.1855 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 | | -0.520892 | | 5 6 | 2 1 | 82 | | 0.829324 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.055105 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.056502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5334 % Double Excitation Contribution (+/-): 1.8195 % / 2.6472 % ||T1||/||T2|| : 4.6247 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 | | 0.826259 | | 5 6 | 2 1 | 82 | | 0.496933 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.094267 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.066437 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.068871 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.106402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042269 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1269762523 3.4551995879 2 0.7436539960 20.2358546049 3 0.7620787321 20.7372171785 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.217792923406932 @@ 3 2 -198.601115179728055 @@ 3 3 -198.582690443604122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4385 % Double Excitation Contribution : 5.5615 % ||T1||/||T2|| : 4.1208 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 | | 0.962503 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.170752 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.047593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4509 % Double Excitation Contribution : 8.5491 % ||T1||/||T2|| : 3.2706 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 | | 0.932846 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.174061 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.111067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191260 Printed all double excitations greater than 0.058478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9265 % Double Excitation Contribution : 7.0735 % ||T1||/||T2|| : 3.6245 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 | | 0.936099 | | 5 7 | 2 1 | 90 | | -0.209824 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.181587 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.057568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0859069687 2.3376475320 2 0.7285474288 19.8247840013 3 0.7468119638 20.3217872784 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.258862207030091 @@ 3 2 -198.616221746907740 @@ 3 3 -198.597957211988245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5175 % Double Excitation Contribution (+/-): 0.3216 % / 1.1609 % ||T1||/||T2|| : 8.1520 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 | | 0.980702 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071553 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.027228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1000 % Double Excitation Contribution (+/-): 0.6756 % / 1.2244 % ||T1||/||T2|| : 7.1855 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 | | -0.520892 | | 5 7 | 2 1 | 90 | | 0.829324 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.055105 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.056502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5334 % Double Excitation Contribution (+/-): 1.8195 % / 2.6472 % ||T1||/||T2|| : 4.6247 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 | | 0.826259 | | 5 7 | 2 1 | 90 | | 0.496933 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.094267 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.066437 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.068871 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.106402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042269 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8593819671 23.3849728898 2 0.8608328772 23.4244541632 3 0.8978767873 24.4324702316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.485387208647552 @@ 4 2 -198.483936298503323 @@ 4 3 -198.446892388475078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8666 % Double Excitation Contribution : 8.1334 % ||T1||/||T2|| : 3.3608 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 | | 0.676340 | | 3 2 | 1 1 | 17 | | 0.676379 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.145000 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.144992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.191694 Printed all double excitations greater than 0.057038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2453 % Double Excitation Contribution : 7.7547 % ||T1||/||T2|| : 3.4490 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 | | 0.677739 | | 3 2 | 1 1 | 17 | | -0.677737 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.143708 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.143708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.192089 Printed all double excitations greater than 0.055695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2943 % Double Excitation Contribution : 6.7057 % ||T1||/||T2|| : 3.7300 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 | | 0.679279 | | 7 6 | 1 1 | 55 | | 0.679619 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.119783 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.119847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193178 Printed all double excitations greater than 0.051791 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8441460755 22.9703831896 2 0.8606776098 23.4202291220 3 0.8893568279 24.2006303429 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.500623100251715 @@ 4 2 -198.484091565916088 @@ 4 3 -198.455412347876177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4829 % Double Excitation Contribution (+/-): 0.9590 % / 1.5581 % ||T1||/||T2|| : 6.2231 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 | | 0.675341 | | 3 2 | 1 1 | 17 | | 0.675340 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.058406 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.058406 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.064547 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.064548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6468 % Double Excitation Contribution (+/-): 1.3066 % / 2.0466 % ||T1||/||T2|| : 5.3686 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 | | 0.693739 | | 3 2 | 1 1 | 17 | | -0.693739 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.066916 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.066916 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.073538 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.073538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4689 % Double Excitation Contribution (+/-): 1.4383 % / 2.0928 % ||T1||/||T2|| : 5.2268 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 | | 0.680066 | | 7 6 | 1 1 | 55 | | 0.680172 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.037585 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.060276 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.065158 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.060286 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.065169 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.039768 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.039765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037582 ******************************************************************************* -------------------------- 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 0.4987868260 13.5726799604 2 0.7749324409 21.0869843853 3 0.8285224233 22.5452419881 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.845982349771162 @@ 5 2 -198.569836734874031 @@ 5 3 -198.516246752402679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5434 % Double Excitation Contribution : 3.4566 % ||T1||/||T2|| : 5.2849 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 | | 0.238432 | | 3 7 | 1 1 | 129 | | 0.238432 | | 5 1 | 1 2 | 29 | | 0.902832 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.074668 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.047094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3560 % Double Excitation Contribution : 6.6440 % ||T1||/||T2|| : 3.7485 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 | | -0.681726 | | 3 7 | 1 1 | 129 | | 0.681726 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.121690 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.121691 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.073122 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.073122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9244 % Double Excitation Contribution : 8.0756 % ||T1||/||T2|| : 3.3739 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 | | 0.594118 | | 3 7 | 1 1 | 129 | | 0.594116 | | 5 1 | 1 2 | 29 | | -0.252254 | | 5 1 | 2 2 | 30 | | -0.305404 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.130380 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.130381 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068452 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.191754 Printed all double excitations greater than 0.056835 ******************************************************************************* -------------------------- 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 0.1822783233 4.9600454893 2 0.7417931227 20.1852176664 3 0.7625012993 20.7487158162 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.162490852413839 @@ 5 2 -198.602976053035093 @@ 5 3 -198.582267876431644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5129 % Double Excitation Contribution (+/-): 0.1229 % / 0.3642 % ||T1||/||T2|| : 14.2925 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 | | 0.981605 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8124 % Double Excitation Contribution (+/-): 0.9538 % / 1.2338 % ||T1||/||T2|| : 6.6867 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 | | 0.684588 | | 3 7 | 1 1 | 129 | | 0.684560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.057865 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.057861 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.051578 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.051575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.9779 % / 1.5381 % ||T1||/||T2|| : 6.2246 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 | | -0.694269 | | 3 7 | 1 1 | 129 | | 0.694296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.060152 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.060158 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.055464 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.055463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2184388360 5.9440230933 2 0.6710290179 18.2596284211 3 0.8294584269 22.5707119412 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.126330339723893 @@ 6 2 -198.673740157880445 @@ 6 3 -198.515310748820070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9323 % Double Excitation Contribution : 7.0677 % ||T1||/||T2|| : 3.6261 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 | | 0.955406 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.202214 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.053536 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.056605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192803 Printed all double excitations greater than 0.053170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0882 % Double Excitation Contribution : 6.9118 % ||T1||/||T2|| : 3.6699 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 | | 0.956987 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.057383 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.169656 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.062070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192964 Printed all double excitations greater than 0.052581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5295 % Double Excitation Contribution : 8.4705 % ||T1||/||T2|| : 3.2872 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 | | 0.947106 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.191714 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | -0.059393 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.069091 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.058562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191342 Printed all double excitations greater than 0.058208 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878598359 5.1119261715 2 0.6587331446 17.9250406889 3 0.8208457752 22.3363497671 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.156909339873010 @@ 6 2 -198.686036031166992 @@ 6 3 -198.523923400508608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2977 % Double Excitation Contribution (+/-): 0.3111 % / 1.3913 % ||T1||/||T2|| : 7.5989 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 | | 0.980336 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.082891 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3745 % Double Excitation Contribution (+/-): 1.0292 % / 1.5962 % ||T1||/||T2|| : 6.0900 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 | | 0.975577 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083438 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.077312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5688 % Double Excitation Contribution (+/-): 1.3263 % / 2.1050 % ||T1||/||T2|| : 5.3051 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 | | 0.958632 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.091892 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.094960 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.039251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037047 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2184388360 5.9440230933 2 0.6710290179 18.2596284211 3 0.8294584269 22.5707119412 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.126330339723893 @@ 7 2 -198.673740157880445 @@ 7 3 -198.515310748820042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9323 % Double Excitation Contribution : 7.0677 % ||T1||/||T2|| : 3.6261 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 | | 0.955406 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.202214 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.053536 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.056605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192803 Printed all double excitations greater than 0.053170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0882 % Double Excitation Contribution : 6.9118 % ||T1||/||T2|| : 3.6699 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 | | 0.956987 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.057383 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.169656 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.062070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192964 Printed all double excitations greater than 0.052581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5295 % Double Excitation Contribution : 8.4705 % ||T1||/||T2|| : 3.2872 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 | | 0.947106 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.191714 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | -0.059393 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.069091 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.058562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191342 Printed all double excitations greater than 0.058208 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878598359 5.1119261715 2 0.6587331446 17.9250406889 3 0.8208457752 22.3363497671 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.156909339872982 @@ 7 2 -198.686036031166992 @@ 7 3 -198.523923400508579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2977 % Double Excitation Contribution (+/-): 0.3111 % / 1.3913 % ||T1||/||T2|| : 7.5989 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 | | 0.980336 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.082891 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3745 % Double Excitation Contribution (+/-): 1.0292 % / 1.5962 % ||T1||/||T2|| : 6.0900 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 | | 0.975577 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083438 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.077312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5688 % Double Excitation Contribution (+/-): 1.3263 % / 2.1050 % ||T1||/||T2|| : 5.3051 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 | | 0.958632 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.091892 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.094960 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.039251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037047 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7749324149 21.0869836778 2 0.7764200646 21.1274646866 3 0.9811981339 26.6997594080 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.569836760876058 @@ 8 2 -198.568349111128214 @@ 8 3 -198.363571041833808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3560 % Double Excitation Contribution : 6.6440 % ||T1||/||T2|| : 3.7485 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 | | 0.681720 | | 3 6 | 1 1 | 55 | | 0.681732 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121691 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.121689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5224 % Double Excitation Contribution : 6.4776 % ||T1||/||T2|| : 3.7997 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 | | -0.682159 | | 3 6 | 1 1 | 55 | | 0.682160 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121756 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.121756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.193414 Printed all double excitations greater than 0.050902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8364 % Double Excitation Contribution : 8.1636 % ||T1||/||T2|| : 3.3540 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 | | 0.675894 | | 7 2 | 1 1 | 17 | | 0.676260 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.143487 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.143401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191663 Printed all double excitations greater than 0.057144 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7625021116 20.7487379207 2 0.7765446254 21.1308541590 3 0.9725189311 26.4635862859 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.582267064105537 @@ 8 2 -198.568224550304279 @@ 8 3 -198.372250244633165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4841 % Double Excitation Contribution (+/-): 0.9778 % / 1.5381 % ||T1||/||T2|| : 6.2247 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 | | 0.694286 | | 3 6 | 1 1 | 55 | | 0.694277 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.060153 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.060153 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.055461 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.055462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2462 % Double Excitation Contribution (+/-): 1.0645 % / 1.6893 % ||T1||/||T2|| : 5.9425 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 | | -0.695614 | | 3 6 | 1 1 | 55 | | 0.695618 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.062078 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.062077 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.057287 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.057286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4365 % Double Excitation Contribution (+/-): 1.4292 % / 2.1343 % ||T1||/||T2|| : 5.2021 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 | | 0.692480 | | 7 2 | 1 1 | 17 | | 0.692650 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.067286 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.073914 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.067263 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.073889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037755 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 : -199.3447691757449718 Iter. 1: Coupled cluster CCSD energy : -199.3161060613131212 Iter. 2: Coupled cluster CCSD energy : -199.3266932189406191 Iter. 3: Coupled cluster CCSD energy : -199.3317837044669147 Iter. 4: Coupled cluster CCSD energy : -199.3321973937453038 Iter. 5: Coupled cluster CCSD energy : -199.3323049185838443 Iter. 6: Coupled cluster CCSD energy : -199.3323059297309214 Iter. 7: Coupled cluster CCSD energy : -199.3322943025724214 Iter. 8: Coupled cluster CCSD energy : -199.3322882702892969 Iter. 9: Coupled cluster CCSD energy : -199.3322855307808084 Iter. 10: Coupled cluster CCSD energy : -199.3322851264322537 Iter. 11: Coupled cluster CCSD energy : -199.3322846519533584 Iter. 12: Coupled cluster CCSD energy : -199.3322847090161645 Iter. 13: Coupled cluster CCSD energy : -199.3322847269608076 Iter. 14: Coupled cluster CCSD energy : -199.3322847163811389 Iter. 15: Coupled cluster CCSD energy : -199.3322847181103441 CCSD energy converged to within 0.10D-07 is -199.332284718110 Final 2-norm of the CC vector function: 7.57279584D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7450904292 Total RSTAR energy: -199.3447691757 Total CCSD energy: -199.3322847181 +--------------------------------------------+ ! 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 0.4004254070 10.8961295983 2 0.4050705400 11.0225300952 3 0.7783673665 21.1804534676 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.931859311072373 @@ 1 2 -198.927214178143629 @@ 1 3 -198.553917351564564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1709 % Double Excitation Contribution : 99.8291 % ||T1||/||T2|| : 0.0414 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 | | 0.017206 | | 3 3 | 1 1 | 70 | | -0.017206 | | 6 6 | 1 1 | 113 | | -0.021032 | | 7 7 | 1 1 | 128 | | 0.021032 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.574040 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574040 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.367919 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.367919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.008268 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2878 % Double Excitation Contribution : 99.7122 % ||T1||/||T2|| : 0.0537 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 | | 0.017689 | | 3 3 | 1 1 | 70 | | 0.017689 | | 5 5 | 1 1 | 85 | | 0.032555 | | 6 6 | 1 1 | 113 | | -0.021454 | | 7 7 | 1 1 | 128 | | -0.021454 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.566462 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566462 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.378290 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.378290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.010730 Printed all double excitations greater than 0.199712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0486 % Double Excitation Contribution : 64.9514 % ||T1||/||T2|| : 0.7346 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 | | -0.120982 | | 5 5 | 1 1 | 85 | | 0.550538 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.708431 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.165336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.118404 Printed all double excitations greater than 0.161185 -------------------------- 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 0.8143120342 22.1585576306 2 0.8355803853 22.7372989016 3 0.8548029624 23.2603718333 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.517972683866617 @@ 1 2 -198.496704332852630 @@ 1 3 -198.477481755725307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution (+/-): 0.3791 % / 1.2401 % ||T1||/||T2|| : 7.7948 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 | | 0.526278 | | 3 3 | 1 1 | 70 | | 0.526278 | | 5 5 | 1 1 | 85 | | 0.379773 | | 6 6 | 1 1 | 113 | | 0.356776 | | 7 7 | 1 1 | 128 | | 0.356776 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.028447 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.048288 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.048288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.2764 % / 1.5487 % ||T1||/||T2|| : 7.3341 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 | | 0.714231 | | 5 5 | 1 1 | 85 | | 0.622710 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.061061 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.048933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2748 % Double Excitation Contribution (+/-): 0.3460 % / 1.3792 % ||T1||/||T2|| : 7.5474 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 | | 0.609324 | | 3 3 | 1 1 | 70 | | -0.609324 | | 6 6 | 1 1 | 113 | | 0.340803 | | 7 7 | 1 1 | 128 | | -0.340803 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.029284 | | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.026930 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.029284 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.026930 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051906 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.051906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026270 ******************************************************************************* -------------------------- 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 0.1207634369 3.2861402806 2 0.7657062402 20.8359266928 3 0.7882365159 21.4490066831 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.211521281187970 @@ 2 2 -198.566578477955829 @@ 2 3 -198.544048202187753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2929 % Double Excitation Contribution : 8.7071 % ||T1||/||T2|| : 3.2380 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 | | 0.945550 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.245821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191095 Printed all double excitations greater than 0.059016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7651 % Double Excitation Contribution : 5.2349 % ||T1||/||T2|| : 4.2547 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 | | -0.472256 | | 5 6 | 2 1 | 82 | | 0.842545 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.053283 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091525 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.046538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3551 % Double Excitation Contribution : 76.6449 % ||T1||/||T2|| : 0.5520 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 | | -0.390589 | | 1 2 | 2 1 | 32 | | 0.158061 | | 5 6 | 1 1 | 81 | | 0.212986 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.828030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.096654 Printed all double excitations greater than 0.175094 ******************************************************************************* -------------------------- 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 0.0818750858 2.2279344167 2 0.7291810881 19.8420267457 3 0.7361122946 20.0306344706 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.250409632317911 @@ 2 2 -198.603103630056353 @@ 2 3 -198.596172423490060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1194 % Double Excitation Contribution (+/-): 0.1891 % / 1.6914 % ||T1||/||T2|| : 7.2233 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 | | 0.977609 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098515 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1255 % Double Excitation Contribution (+/-): 3.2209 % / 69.6536 % ||T1||/||T2|| : 0.6101 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 | | 0.236737 | | 5 6 | 1 1 | 81 | | 0.241675 | | 5 6 | 2 1 | 82 | | -0.356921 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.794211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.104164 Printed all double excitations greater than 0.170733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6276 % Double Excitation Contribution (+/-): 0.7170 % / 11.6554 % ||T1||/||T2|| : 2.6613 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 | | -0.537300 | | 5 6 | 2 1 | 82 | | 0.753389 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.308058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.187219 Printed all double excitations greater than 0.070349 ******************************************************************************* -------------------------- 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 0.1207634369 3.2861402806 2 0.7657062402 20.8359266928 3 0.7882365159 21.4490066831 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.211521281187942 @@ 3 2 -198.566578477955801 @@ 3 3 -198.544048202187724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2929 % Double Excitation Contribution : 8.7071 % ||T1||/||T2|| : 3.2380 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 | | 0.945550 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.245821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191095 Printed all double excitations greater than 0.059016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7651 % Double Excitation Contribution : 5.2349 % ||T1||/||T2|| : 4.2547 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 | | -0.472256 | | 5 7 | 2 1 | 90 | | 0.842545 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.053283 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091525 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.046538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3551 % Double Excitation Contribution : 76.6449 % ||T1||/||T2|| : 0.5520 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 | | -0.390589 | | 1 3 | 2 1 | 40 | | 0.158061 | | 5 7 | 1 1 | 89 | | 0.212986 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.828030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.096654 Printed all double excitations greater than 0.175094 ******************************************************************************* -------------------------- 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 0.0818750858 2.2279344167 2 0.7291810881 19.8420267457 3 0.7361122946 20.0306344706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.250409632317854 @@ 3 2 -198.603103630056324 @@ 3 3 -198.596172423490032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1194 % Double Excitation Contribution (+/-): 0.1891 % / 1.6914 % ||T1||/||T2|| : 7.2233 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 | | 0.977609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098515 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1255 % Double Excitation Contribution (+/-): 3.2209 % / 69.6536 % ||T1||/||T2|| : 0.6101 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 | | 0.236737 | | 5 7 | 1 1 | 89 | | 0.241675 | | 5 7 | 2 1 | 90 | | -0.356921 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.794211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.104164 Printed all double excitations greater than 0.170733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6276 % Double Excitation Contribution (+/-): 0.7170 % / 11.6554 % ||T1||/||T2|| : 2.6613 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 | | -0.537300 | | 5 7 | 2 1 | 90 | | 0.753389 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.308058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.187219 Printed all double excitations greater than 0.070349 ******************************************************************************* -------------------------- 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 0.4004268995 10.8961702108 2 0.8748868412 23.8068819765 3 0.8792725402 23.9262229157 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.931857818591169 @@ 4 2 -198.457397876896948 @@ 4 3 -198.453012177944032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0885 % Double Excitation Contribution : 99.9115 % ||T1||/||T2|| : 0.0298 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 | | 0.012382 | | 3 2 | 1 1 | 17 | | 0.012382 | | 6 7 | 1 1 | 70 | | -0.015130 | | 7 6 | 1 1 | 55 | | -0.015130 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.826257 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.529559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.005950 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8237 % Double Excitation Contribution : 15.1763 % ||T1||/||T2|| : 2.3642 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 | | 0.588651 | | 3 2 | 1 1 | 17 | | 0.588651 | | 6 7 | 1 1 | 70 | | 0.274954 | | 7 6 | 1 1 | 55 | | 0.274954 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.163386 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.246675 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.100379 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.100379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.184200 Printed all double excitations greater than 0.077913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2762 % Double Excitation Contribution : 5.7238 % ||T1||/||T2|| : 4.0584 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 | | 0.619660 | | 3 2 | 1 1 | 17 | | -0.619660 | | 6 7 | 1 1 | 70 | | 0.291310 | | 7 6 | 1 1 | 55 | | -0.291310 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.048010 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.048010 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.108740 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.108740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194192 Printed all double excitations greater than 0.047849 ******************************************************************************* -------------------------- 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 0.3926423013 10.6843405165 2 0.8174150684 22.2429954860 3 0.8548026546 23.2603634591 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.939642416857652 @@ 4 2 -198.514869649681401 @@ 4 3 -198.477482063471683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3336 % Double Excitation Contribution (+/-): 0.0982 % / 99.5682 % ||T1||/||T2|| : 0.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.022062 | | 3 2 | 1 1 | 17 | | -0.022062 | | 6 7 | 1 1 | 70 | | -0.030632 | | 7 6 | 1 1 | 55 | | 0.030632 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.846983 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.491509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.011552 Printed all double excitations greater than 0.199666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3895 % Double Excitation Contribution (+/-): 0.1249 % / 83.4855 % ||T1||/||T2|| : 0.4427 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 | | 0.250388 | | 3 2 | 1 1 | 17 | | -0.250388 | | 6 7 | 1 1 | 70 | | 0.133943 | | 7 6 | 1 1 | 55 | | -0.133943 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.426943 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.758083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.080968 Printed all double excitations greater than 0.182878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2748 % Double Excitation Contribution (+/-): 0.3465 % / 1.3787 % ||T1||/||T2|| : 7.5474 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 | | 0.609316 | | 3 2 | 1 1 | 17 | | 0.609317 | | 6 7 | 1 1 | 70 | | 0.340816 | | 7 6 | 1 1 | 55 | | 0.340816 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.029327 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.026978 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.029327 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.026978 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.051859 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.051859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026270 ******************************************************************************* -------------------------- 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 0.4963484442 13.5063282176 2 0.7971486802 21.6915190106 3 0.8630273273 23.4841681863 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.835936273892429 @@ 5 2 -198.535136037867233 @@ 5 3 -198.469257390832382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5026 % Double Excitation Contribution : 5.4974 % ||T1||/||T2|| : 4.1461 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 | | 0.229374 | | 3 7 | 1 1 | 129 | | 0.229374 | | 5 1 | 1 2 | 29 | | 0.894001 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.108736 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.077562 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.077562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9694 % Double Excitation Contribution : 6.0306 % ||T1||/||T2|| : 3.9474 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 | | -0.679020 | | 3 7 | 1 1 | 129 | | 0.679020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.103212 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.103212 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061732 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9278 % Double Excitation Contribution : 11.0722 % ||T1||/||T2|| : 2.8340 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 | | 0.548220 | | 3 7 | 1 1 | 129 | | 0.548220 | | 5 1 | 1 1 | 1 | | -0.191492 | | 5 1 | 1 2 | 29 | | -0.229974 | | 5 1 | 2 2 | 30 | | -0.431830 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.100887 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.100887 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.093956 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.088711 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.123930 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.123930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188603 Printed all double excitations greater than 0.066550 ******************************************************************************* -------------------------- 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 0.1645974298 4.4789239025 2 0.4223583356 11.4929549446 3 0.4239702999 11.5368187230 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.167687288301920 @@ 5 2 -198.909926382498981 @@ 5 3 -198.908314418254719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.1120 % / 0.4183 % ||T1||/||T2|| : 13.6958 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 | | 0.980962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003203 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.008365 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009329 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007074 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009644 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003332 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005542 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004771 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008028 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.007215 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010777 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003323 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.008494 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004142 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004626 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.002958 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004626 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.002958 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007725 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009400 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010929 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004129 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006348 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004043 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003651 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008028 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010139 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004194 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003945 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003651 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005463 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003824 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003193 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.002929 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003788 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004772 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003088 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003193 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.002929 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003788 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004772 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003088 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003363 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005561 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003183 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004104 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002951 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003363 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005561 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003183 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003839 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003389 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003565 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003277 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004264 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003091 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003839 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003389 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003565 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003277 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004264 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003091 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.003038 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003870 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003884 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003163 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004495 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003473 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004238 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005660 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003635 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003151 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003444 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004441 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003985 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005182 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008083 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003163 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004495 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003473 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004238 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005660 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003635 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003151 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003444 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004441 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005182 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008083 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003985 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006826 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004003 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004398 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003684 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008549 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003776 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003566 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004872 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003124 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003557 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004890 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003087 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006826 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004003 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004398 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003684 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008549 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003776 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003566 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004872 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003124 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003557 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004890 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.002913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4899 % Double Excitation Contribution (+/-): 0.0929 % / 99.4172 % ||T1||/||T2|| : 0.0702 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 | | 0.042216 | | 3 7 | 1 1 | 129 | | -0.042216 | | 6 2 | 1 1 | 57 | | -0.020692 | | 7 3 | 1 1 | 72 | | 0.020692 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693289 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.013998 Printed all double excitations greater than 0.199510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6412 % Double Excitation Contribution (+/-): 0.0900 % / 99.2688 % ||T1||/||T2|| : 0.0803 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 | | -0.043485 | | 3 7 | 1 1 | 129 | | -0.043485 | | 5 1 | 1 1 | 1 | | -0.018414 | | 5 1 | 1 2 | 29 | | -0.030948 | | 6 2 | 1 1 | 57 | | 0.020247 | | 7 3 | 1 1 | 72 | | 0.020247 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.692696 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.692696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.016015 Printed all double excitations greater than 0.199358 ******************************************************************************* -------------------------- 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 0.1993189527 5.4237446027 2 0.6967652630 18.9599472748 3 0.7109685445 19.3464382254 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.132965765392527 @@ 6 2 -198.635519455141008 @@ 6 3 -198.621316173617572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6987 % Double Excitation Contribution : 14.3013 % ||T1||/||T2|| : 2.4479 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 | | 0.916506 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.334358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185147 Printed all double excitations greater than 0.075634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2335 % Double Excitation Contribution : 8.7665 % ||T1||/||T2|| : 3.2260 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 | | 0.933173 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.181398 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.134995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5475 % Double Excitation Contribution : 85.4525 % ||T1||/||T2|| : 0.4126 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 | | 0.147069 | | 5 2 | 1 1 | 31 | | 0.322435 | | 5 2 | 2 1 | 32 | | -0.090819 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.874594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.076282 Printed all double excitations greater than 0.184881 ******************************************************************************* -------------------------- 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 0.1787814275 4.8648901135 2 0.6365644955 17.3218010623 3 0.6805637597 18.5190819442 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.153503290604448 @@ 6 2 -198.695720222581571 @@ 6 3 -198.651720958425472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2139 % Double Excitation Contribution (+/-): 0.1556 % / 2.6306 % ||T1||/||T2|| : 5.9069 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 | | 0.973775 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.137075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7167 % Double Excitation Contribution (+/-): 2.3502 % / 67.9331 % ||T1||/||T2|| : 0.6502 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 | | -0.133443 | | 1 6 | 2 1 | 83 | | 0.256172 | | 5 2 | 1 1 | 31 | | 0.428099 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.782074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.109026 Printed all double excitations greater than 0.167670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5469 % Double Excitation Contribution (+/-): 0.5136 % / 1.9395 % ||T1||/||T2|| : 6.3059 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 | | 0.962201 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.069468 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.070169 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.048720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031325 ******************************************************************************* -------------------------- 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 0.1993189527 5.4237446027 2 0.6967652630 18.9599472748 3 0.7109685445 19.3464382254 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.132965765392498 @@ 7 2 -198.635519455140980 @@ 7 3 -198.621316173617544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6987 % Double Excitation Contribution : 14.3013 % ||T1||/||T2|| : 2.4479 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 | | 0.916506 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.334358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185147 Printed all double excitations greater than 0.075634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2335 % Double Excitation Contribution : 8.7665 % ||T1||/||T2|| : 3.2260 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 | | 0.933173 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.181398 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.134995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5475 % Double Excitation Contribution : 85.4525 % ||T1||/||T2|| : 0.4126 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 | | 0.147069 | | 5 3 | 1 1 | 39 | | 0.322435 | | 5 3 | 2 1 | 40 | | -0.090819 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.874594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.076282 Printed all double excitations greater than 0.184881 ******************************************************************************* -------------------------- 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 0.1787814275 4.8648901135 2 0.6365644955 17.3218010623 3 0.6805637597 18.5190819442 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.153503290604419 @@ 7 2 -198.695720222581542 @@ 7 3 -198.651720958425443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2139 % Double Excitation Contribution (+/-): 0.1556 % / 2.6306 % ||T1||/||T2|| : 5.9069 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 | | 0.973775 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.137075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7167 % Double Excitation Contribution (+/-): 2.3502 % / 67.9331 % ||T1||/||T2|| : 0.6502 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 | | -0.133443 | | 1 7 | 2 1 | 91 | | 0.256172 | | 5 3 | 1 1 | 39 | | 0.428099 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.782074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.109026 Printed all double excitations greater than 0.167670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5469 % Double Excitation Contribution (+/-): 0.5136 % / 1.9395 % ||T1||/||T2|| : 6.3059 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 | | 0.962201 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.069468 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.070169 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.048720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031325 ******************************************************************************* -------------------------- 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 0.4201984046 11.4341802324 2 0.7971483380 21.6915096970 3 0.7996427265 21.7593854627 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.912086313493688 @@ 8 2 -198.535136380135867 @@ 8 3 -198.532641991564731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1203 % Double Excitation Contribution : 99.8797 % ||T1||/||T2|| : 0.0347 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 | | 0.020740 | | 3 6 | 1 1 | 55 | | -0.020740 | | 6 3 | 1 1 | 32 | | -0.010586 | | 7 2 | 1 1 | 17 | | 0.010586 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694836 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.006937 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9693 % Double Excitation Contribution : 6.0307 % ||T1||/||T2|| : 3.9474 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 | | 0.679019 | | 3 6 | 1 1 | 55 | | 0.679020 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.103218 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103218 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.049116 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.049116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193875 Printed all double excitations greater than 0.049115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6702 % Double Excitation Contribution : 5.3298 % ||T1||/||T2|| : 4.2146 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 | | -0.681295 | | 3 6 | 1 1 | 55 | | 0.681294 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.104284 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.104284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046173 ******************************************************************************* -------------------------- 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 0.4223584759 11.4929587612 2 0.7820448462 21.2805227791 3 0.7848787895 21.3576383002 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.909926242241966 @@ 8 2 -198.550239871918563 @@ 8 3 -198.547405928580247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4898 % Double Excitation Contribution (+/-): 0.0929 % / 99.4174 % ||T1||/||T2|| : 0.0702 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 | | -0.042211 | | 3 6 | 1 1 | 55 | | -0.042211 | | 6 3 | 1 1 | 32 | | 0.020689 | | 7 2 | 1 1 | 17 | | 0.020689 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693290 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.013997 Printed all double excitations greater than 0.199510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2448 % Double Excitation Contribution (+/-): 0.4540 % / 1.3012 % ||T1||/||T2|| : 7.4816 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 | | 0.688825 | | 3 6 | 1 1 | 55 | | 0.688824 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.052379 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.052379 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035943 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3336 % Double Excitation Contribution (+/-): 0.3314 % / 30.3350 % ||T1||/||T2|| : 1.5036 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 | | -0.578871 | | 3 6 | 1 1 | 55 | | 0.578871 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.364163 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.364163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.166534 Printed all double excitations greater than 0.110755 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 : -199.3322847181103441 Iter. 1: Coupled cluster CC3 energy : -199.3577793581526691 Iter. 2: Coupled cluster CC3 energy : -199.3555556332422043 Iter. 3: Coupled cluster CC3 energy : -199.3576045401733268 Iter. 4: Coupled cluster CC3 energy : -199.3578335766621592 Iter. 5: Coupled cluster CC3 energy : -199.3578087977242035 Iter. 6: Coupled cluster CC3 energy : -199.3578162591472278 Iter. 7: Coupled cluster CC3 energy : -199.3578179289647778 Iter. 8: Coupled cluster CC3 energy : -199.3578112951416585 Iter. 9: Coupled cluster CC3 energy : -199.3578129770463079 Iter. 10: Coupled cluster CC3 energy : -199.3578122132570911 Iter. 11: Coupled cluster CC3 energy : -199.3578127448080863 Iter. 12: Coupled cluster CC3 energy : -199.3578127533330360 CC3 energy converged to within 0.10D-07 is -199.357812753333 Final 2-norm of the CC vector function: 1.88095927D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7450904292 Total RSTAR energy: -199.3322847181 Total CC3 energy: -199.3578127533 +--------------------------------------------+ ! 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= 0.778367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2409111355 6.5555254689 2 0.2497233965 6.7953192879 3 0.6389765173 17.3874355144 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.116901617818797 @@ 1 2 -199.108089356851366 @@ 1 3 -198.718836235996463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0839 % Double Excitation Contribution : 99.9161 % ||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 | | 0.010529 | | 3 3 | 1 1 | 70 | | -0.010529 | | 6 6 | 1 1 | 113 | | -0.014457 | | 7 7 | 1 1 | 128 | | 0.014457 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.596032 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.596032 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.331544 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.331544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.005792 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1597 % Double Excitation Contribution : 99.8403 % ||T1||/||T2|| : 0.0400 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 | | 0.011542 | | 3 3 | 1 1 | 70 | | 0.011542 | | 5 5 | 1 1 | 85 | | 0.025825 | | 6 6 | 1 1 | 113 | | -0.014730 | | 7 7 | 1 1 | 128 | | -0.014730 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.579234 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.579234 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.358387 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.358387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.007993 Printed all double excitations greater than 0.199840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9042 % Double Excitation Contribution : 86.0958 % ||T1||/||T2|| : 0.4019 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 | | -0.083891 | | 5 5 | 1 1 | 85 | | 0.342233 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192968 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192968 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.663512 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.354213 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.354213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.074577 Printed all double excitations greater than 0.185576 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= 0.638977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245177 6.671601 2 0.253731 6.904368 3 0.644818 17.546393 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= 0.644818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245003 6.666876 2 0.253569 6.899973 3 0.644586 17.540078 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= 0.644586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245010 6.667058 2 0.253576 6.900145 3 0.644594 17.540285 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.713219132426644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0860 % Double Excitation Contribution : 99.9140 % ||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 | | 0.010733 | | 3 3 | 1 1 | 70 | | -0.010733 | | 6 6 | 1 1 | 113 | | -0.014663 | | 7 7 | 1 1 | 128 | | 0.014663 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.594413 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.594413 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.334030 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.334030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.005865 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1616 % Double Excitation Contribution : 99.8384 % ||T1||/||T2|| : 0.0402 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 | | 0.011727 | | 3 3 | 1 1 | 70 | | 0.011727 | | 5 5 | 1 1 | 85 | | 0.025801 | | 6 6 | 1 1 | 113 | | -0.014920 | | 7 7 | 1 1 | 128 | | -0.014920 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.578175 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.578175 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359793 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.359793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008040 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4728 % Double Excitation Contribution : 85.5272 % ||T1||/||T2|| : 0.4114 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 | | -0.086547 | | 5 5 | 1 1 | 85 | | 0.348948 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.186614 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.186614 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.674278 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.342543 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.342543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.076086 Printed all double excitations greater than 0.184962 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= 0.253576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255616 6.955653 2 0.263622 7.173508 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= 0.263622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255363 6.948793 2 0.263384 7.167038 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= 0.263384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255369 6.948950 2 0.263389 7.167189 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.094423405275109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution : 99.9087 % ||T1||/||T2|| : 0.0302 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 | | 0.011221 | | 3 3 | 1 1 | 70 | | -0.011221 | | 6 6 | 1 1 | 113 | | -0.015165 | | 7 7 | 1 1 | 128 | | 0.015165 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590875 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590875 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.339376 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.006043 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1668 % Double Excitation Contribution : 99.8332 % ||T1||/||T2|| : 0.0409 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 | | 0.012180 | | 3 3 | 1 1 | 70 | | 0.012180 | | 5 5 | 1 1 | 85 | | 0.025823 | | 6 6 | 1 1 | 113 | | -0.015388 | | 7 7 | 1 1 | 128 | | -0.015388 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.575794 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.575794 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.362925 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.362925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.008169 Printed all double excitations greater than 0.199833 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255569 6.954399 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255565 6.954267 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.102248134753751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution : 99.9086 % ||T1||/||T2|| : 0.0302 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 | | 0.011224 | | 3 3 | 1 1 | 70 | | -0.011224 | | 6 6 | 1 1 | 113 | | -0.015172 | | 7 7 | 1 1 | 128 | | 0.015172 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590842 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590842 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.339420 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.006045 Printed all double excitations greater than 0.199909 -------------------------- 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= 0.854803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8119109935 22.0932219882 2 0.8282354626 22.5374333902 3 0.8409603656 22.8836956148 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.545901759839438 @@ 1 2 -198.529577290691918 @@ 1 3 -198.516852387692836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5411 % Double Excitation Contribution (+/-): 0.8659 % / 2.5930 % ||T1||/||T2|| : 5.2831 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 | | 0.504951 | | 3 3 | 1 1 | 70 | | 0.504951 | | 5 5 | 1 1 | 85 | | 0.467520 | | 6 6 | 1 1 | 113 | | 0.325190 | | 7 7 | 1 1 | 128 | | 0.325190 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042196 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.044885 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042196 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.044885 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.044026 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.066036 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2108 % Double Excitation Contribution (+/-): 2.7849 % / 8.0042 % ||T1||/||T2|| : 2.8755 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 | | 0.612876 | | 2 2 | 1 1 | 55 | | -0.236190 | | 3 3 | 1 1 | 70 | | -0.236190 | | 5 5 | 1 1 | 85 | | 0.572093 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.104895 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.122632 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.104895 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.122632 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067627 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.108959 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.108959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.188903 Printed all double excitations greater than 0.065694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4506 % Double Excitation Contribution (+/-): 10.6620 % / 23.8874 % ||T1||/||T2|| : 1.3764 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 | | 0.727220 | | 5 5 | 1 1 | 85 | | 0.327836 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.222013 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.197605 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.222013 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.197605 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.248614 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.248614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.161803 Printed all double excitations greater than 0.117557 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= 0.840960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811927 22.093660 2 0.828381 22.541406 3 0.841287 22.892580 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= 0.841287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811928 22.093675 2 0.828379 22.541340 3 0.841280 22.892405 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.516532323324242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5731 % Double Excitation Contribution (+/-): 0.8537 % / 2.5732 % ||T1||/||T2|| : 5.3085 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 | | 0.505572 | | 3 3 | 1 1 | 70 | | 0.505572 | | 5 5 | 1 1 | 85 | | 0.465992 | | 6 6 | 1 1 | 113 | | 0.325530 | | 7 7 | 1 1 | 128 | | 0.325530 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042198 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.044240 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042198 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.044240 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043857 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.066000 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.066000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6160 % Double Excitation Contribution (+/-): 2.6633 % / 7.7207 % ||T1||/||T2|| : 2.9377 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 | | 0.616258 | | 2 2 | 1 1 | 55 | | -0.233464 | | 3 3 | 1 1 | 70 | | -0.233464 | | 5 5 | 1 1 | 85 | | 0.575012 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.102191 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.119926 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.102191 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.119926 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067963 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.106032 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.106032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.189331 Printed all double excitations greater than 0.064449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5271 % Double Excitation Contribution (+/-): 10.9486 % / 24.5243 % ||T1||/||T2|| : 1.3487 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 | | 0.725139 | | 5 5 | 1 1 | 85 | | 0.318044 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.225022 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.200701 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.225022 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.200701 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.251976 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.251976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.160658 Printed all double excitations greater than 0.119118 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= 0.828379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811953 22.094377 2 0.828510 22.544910 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= 0.828510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811954 22.094385 2 0.828510 22.544899 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.529302928105864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.8415 % / 2.5508 % ||T1||/||T2|| : 5.3366 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 | | 0.506072 | | 3 3 | 1 1 | 70 | | 0.506072 | | 5 5 | 1 1 | 85 | | 0.464623 | | 6 6 | 1 1 | 113 | | 0.325958 | | 7 7 | 1 1 | 128 | | 0.325958 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042083 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.043566 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042083 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.043566 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043673 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.065879 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9771 % Double Excitation Contribution (+/-): 2.5568 % / 7.4660 % ||T1||/||T2|| : 2.9962 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 | | 0.619255 | | 2 2 | 1 1 | 55 | | -0.230999 | | 3 3 | 1 1 | 70 | | -0.230999 | | 5 5 | 1 1 | 85 | | 0.577631 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.099768 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.117422 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.099768 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.117422 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.068262 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.103333 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.103333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063318 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811980 22.095101 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.545832695648016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6495 % Double Excitation Contribution (+/-): 0.8244 % / 2.5262 % ||T1||/||T2|| : 5.3709 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 | | 0.506808 | | 3 3 | 1 1 | 70 | | 0.506808 | | 5 5 | 1 1 | 85 | | 0.462893 | | 6 6 | 1 1 | 113 | | 0.326339 | | 7 7 | 1 1 | 128 | | 0.326339 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042102 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.042614 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042102 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.042614 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043448 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.065779 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036609 ******************************************************************************* -------------------------- 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= 0.788237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139263486 3.1000936426 2 0.6390457012 17.3893181025 3 0.7633928071 20.7729749782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.243886404763714 @@ 2 2 -198.718767052156068 @@ 2 3 -198.594419946192659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9461 % Double Excitation Contribution : 13.0539 % ||T1||/||T2|| : 2.5808 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 | | 0.922639 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.186490 Printed all double excitations greater than 0.072260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0936 % Double Excitation Contribution : 90.9064 % ||T1||/||T2|| : 0.3163 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 | | 0.081707 | | 5 6 | 1 1 | 81 | | 0.276884 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.907061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.060311 Printed all double excitations greater than 0.190690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5622 % Double Excitation Contribution : 7.4378 % ||T1||/||T2|| : 3.5277 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 | | -0.456565 | | 5 6 | 2 1 | 82 | | 0.836272 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.060714 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.125003 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055234 | | 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | 0.054737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054545 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= 0.763393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114022 3.102694 2 0.639876 17.411911 3 0.763399 20.773142 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 -198.594413797761860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9745 % Double Excitation Contribution : 13.0255 % ||T1||/||T2|| : 2.5840 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 | | 0.922795 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.186520 Printed all double excitations greater than 0.072182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0906 % Double Excitation Contribution : 90.9094 % ||T1||/||T2|| : 0.3162 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 | | 0.081926 | | 5 6 | 1 1 | 81 | | 0.276680 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.906998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.060301 Printed all double excitations greater than 0.190693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5875 % Double Excitation Contribution : 7.4125 % ||T1||/||T2|| : 3.5342 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 | | -0.456606 | | 5 6 | 2 1 | 82 | | 0.836419 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.060497 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.124721 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055179 | | 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | 0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054452 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= 0.639876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114486 3.115326 2 0.643842 17.519827 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= 0.643842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114472 3.114951 2 0.643719 17.516490 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= 0.643719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114473 3.114963 2 0.643723 17.516596 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.714089690735392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1056 % Double Excitation Contribution : 12.8944 % ||T1||/||T2|| : 2.5991 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 | | 0.923511 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.313169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186661 Printed all double excitations greater than 0.071818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0785 % Double Excitation Contribution : 90.9215 % ||T1||/||T2|| : 0.3160 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 | | 0.082989 | | 5 6 | 1 1 | 81 | | 0.275692 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.906702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.060261 Printed all double excitations greater than 0.190706 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116262 3.163642 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116257 3.163503 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.241556165783152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5812 % Double Excitation Contribution : 12.4188 % ||T1||/||T2|| : 2.6556 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 | | 0.926101 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.306255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.187170 Printed all double excitations greater than 0.070481 ******************************************************************************* -------------------------- 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= 0.736112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796310630 2.1668714498 2 0.5757993517 15.6682973881 3 0.7336047639 19.9624010884 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.278181690354529 @@ 2 2 -198.782013401591058 @@ 2 3 -198.624207989443789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2810 % Double Excitation Contribution (+/-): 0.2058 % / 2.5132 % ||T1||/||T2|| : 5.9814 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 | | 0.973276 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.128301 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0496 % Double Excitation Contribution (+/-): 3.6630 % / 78.2875 % ||T1||/||T2|| : 0.4693 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 | | 0.145139 | | 1 2 | 4 1 | 34 | | -0.085837 | | 5 6 | 1 1 | 81 | | 0.371166 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.849335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.084970 Printed all double excitations greater than 0.181053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1645 % Double Excitation Contribution (+/-): 0.4626 % / 2.3729 % ||T1||/||T2|| : 5.8538 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 | | -0.639944 | | 5 6 | 2 1 | 82 | | 0.733913 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.073204 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.046751 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.045143 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.043327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033678 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= 0.733605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079633 2.166936 2 0.575882 15.670551 3 0.733597 19.962184 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 -198.624215974828644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2813 % Double Excitation Contribution (+/-): 0.2058 % / 2.5129 % ||T1||/||T2|| : 5.9818 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 | | 0.973278 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.128286 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.032977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0506 % Double Excitation Contribution (+/-): 3.6630 % / 78.2864 % ||T1||/||T2|| : 0.4693 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 | | 0.145138 | | 1 2 | 4 1 | 34 | | -0.085836 | | 5 6 | 1 1 | 81 | | 0.371182 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.849329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.084972 Printed all double excitations greater than 0.181052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1644 % Double Excitation Contribution (+/-): 0.4626 % / 2.3730 % ||T1||/||T2|| : 5.8537 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 | | -0.639944 | | 5 6 | 2 1 | 82 | | 0.733915 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.073203 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.046752 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.045141 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.043328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033679 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= 0.575882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080087 2.179281 2 0.581095 15.812396 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= 0.581095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080078 2.179028 2 0.580930 15.807899 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= 0.580930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080078 2.179032 2 0.580935 15.808036 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.776878114876325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3160 % Double Excitation Contribution (+/-): 0.2050 % / 2.4790 % ||T1||/||T2|| : 6.0214 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 | | 0.973483 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.127219 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0857 % Double Excitation Contribution (+/-): 3.6662 % / 78.2482 % ||T1||/||T2|| : 0.4699 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 | | 0.147807 | | 1 2 | 4 1 | 34 | | -0.086089 | | 5 6 | 1 1 | 81 | | 0.369928 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.848554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.085054 Printed all double excitations greater than 0.181013 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081374 2.214302 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081374 2.214292 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.276439003053611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4067 % Double Excitation Contribution (+/-): 0.2030 % / 2.3904 % ||T1||/||T2|| : 6.1286 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 | | 0.974019 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.124365 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032208 ******************************************************************************* -------------------------- 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= 0.788237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139263486 3.1000936426 2 0.6390457012 17.3893181025 3 0.7633928071 20.7729749782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.243886404763714 @@ 3 2 -198.718767052156039 @@ 3 3 -198.594419946192659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9461 % Double Excitation Contribution : 13.0539 % ||T1||/||T2|| : 2.5808 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 | | 0.922639 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.186490 Printed all double excitations greater than 0.072260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0936 % Double Excitation Contribution : 90.9064 % ||T1||/||T2|| : 0.3163 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 | | 0.081707 | | 5 7 | 1 1 | 89 | | 0.276884 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.907061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.060311 Printed all double excitations greater than 0.190690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5622 % Double Excitation Contribution : 7.4378 % ||T1||/||T2|| : 3.5277 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 | | -0.456565 | | 5 7 | 2 1 | 90 | | 0.836272 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.060714 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.125003 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055234 | | 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | 0.054737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054545 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= 0.763393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114022 3.102694 2 0.639876 17.411911 3 0.763399 20.773142 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 -198.594413797761860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9745 % Double Excitation Contribution : 13.0255 % ||T1||/||T2|| : 2.5840 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 | | 0.922795 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.186520 Printed all double excitations greater than 0.072182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0906 % Double Excitation Contribution : 90.9094 % ||T1||/||T2|| : 0.3162 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 | | 0.081926 | | 5 7 | 1 1 | 89 | | 0.276680 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.906998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.060301 Printed all double excitations greater than 0.190693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5875 % Double Excitation Contribution : 7.4125 % ||T1||/||T2|| : 3.5342 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 | | -0.456606 | | 5 7 | 2 1 | 90 | | 0.836419 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.060497 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.124721 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055179 | | 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | 0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054452 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= 0.639876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114486 3.115326 2 0.643842 17.519827 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= 0.643842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114472 3.114951 2 0.643719 17.516490 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= 0.643719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114473 3.114963 2 0.643723 17.516596 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.714089690735364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1056 % Double Excitation Contribution : 12.8944 % ||T1||/||T2|| : 2.5991 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 | | 0.923511 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.313169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186661 Printed all double excitations greater than 0.071818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0785 % Double Excitation Contribution : 90.9215 % ||T1||/||T2|| : 0.3160 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 | | 0.082989 | | 5 7 | 1 1 | 89 | | 0.275692 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.906702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.060261 Printed all double excitations greater than 0.190706 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116262 3.163642 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116257 3.163503 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.241556165783152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5812 % Double Excitation Contribution : 12.4188 % ||T1||/||T2|| : 2.6556 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 | | 0.926101 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.306255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.187170 Printed all double excitations greater than 0.070481 ******************************************************************************* -------------------------- 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= 0.736112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796310630 2.1668714498 2 0.5757993517 15.6682973881 3 0.7336047639 19.9624010884 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.278181690354529 @@ 3 2 -198.782013401591058 @@ 3 3 -198.624207989443789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2810 % Double Excitation Contribution (+/-): 0.2058 % / 2.5132 % ||T1||/||T2|| : 5.9814 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 | | 0.973276 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.128301 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0496 % Double Excitation Contribution (+/-): 3.6630 % / 78.2875 % ||T1||/||T2|| : 0.4693 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 | | 0.145139 | | 1 3 | 4 1 | 42 | | -0.085837 | | 5 7 | 1 1 | 89 | | 0.371166 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.849335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.084970 Printed all double excitations greater than 0.181053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1645 % Double Excitation Contribution (+/-): 0.4626 % / 2.3729 % ||T1||/||T2|| : 5.8538 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 | | -0.639944 | | 5 7 | 2 1 | 90 | | 0.733913 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.073204 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.046751 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.045143 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.043327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033678 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= 0.733605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079633 2.166936 2 0.575882 15.670551 3 0.733597 19.962184 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 -198.624215974828644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2813 % Double Excitation Contribution (+/-): 0.2058 % / 2.5129 % ||T1||/||T2|| : 5.9818 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 | | 0.973278 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.128286 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.032977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0506 % Double Excitation Contribution (+/-): 3.6630 % / 78.2864 % ||T1||/||T2|| : 0.4693 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 | | 0.145138 | | 1 3 | 4 1 | 42 | | -0.085836 | | 5 7 | 1 1 | 89 | | 0.371182 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.849329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.084972 Printed all double excitations greater than 0.181052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1644 % Double Excitation Contribution (+/-): 0.4626 % / 2.3730 % ||T1||/||T2|| : 5.8537 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 | | -0.639944 | | 5 7 | 2 1 | 90 | | 0.733915 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.073203 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.046752 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.045141 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.043328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033679 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= 0.575882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080087 2.179281 2 0.581095 15.812396 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= 0.581095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080078 2.179028 2 0.580930 15.807899 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= 0.580930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080078 2.179032 2 0.580935 15.808036 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.776878114876297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3160 % Double Excitation Contribution (+/-): 0.2050 % / 2.4790 % ||T1||/||T2|| : 6.0214 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 | | 0.973483 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.127219 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0857 % Double Excitation Contribution (+/-): 3.6662 % / 78.2482 % ||T1||/||T2|| : 0.4699 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 | | 0.147807 | | 1 3 | 4 1 | 42 | | -0.086089 | | 5 7 | 1 1 | 89 | | 0.369928 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.848554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.085054 Printed all double excitations greater than 0.181013 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081374 2.214302 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081374 2.214292 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.276439003053611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4067 % Double Excitation Contribution (+/-): 0.2030 % / 2.3904 % ||T1||/||T2|| : 6.1286 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 | | 0.974019 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.124365 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032208 ******************************************************************************* -------------------------- 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= 0.879273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2376270522 6.4661610165 2 0.6345884064 17.2680289407 3 0.8750602047 23.8115994372 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.120185701119937 @@ 4 2 -198.723224346970426 @@ 4 3 -198.482752548623125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0425 % Double Excitation Contribution : 99.9575 % ||T1||/||T2|| : 0.0206 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 | | 0.007462 | | 3 2 | 1 1 | 17 | | 0.007462 | | 6 7 | 1 1 | 70 | | -0.010279 | | 7 6 | 1 1 | 55 | | -0.010279 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.859617 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.474029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.004125 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1892 % Double Excitation Contribution : 99.8108 % ||T1||/||T2|| : 0.0435 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 | | 0.026593 | | 3 2 | 1 1 | 17 | | 0.026593 | | 6 7 | 1 1 | 70 | | 0.012119 | | 7 6 | 1 1 | 55 | | 0.012119 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.469520 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.853636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.008700 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2789 % Double Excitation Contribution : 11.7211 % ||T1||/||T2|| : 2.7444 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 | | 0.622179 | | 3 2 | 1 1 | 17 | | 0.622179 | | 6 7 | 1 1 | 70 | | 0.228888 | | 7 6 | 1 1 | 55 | | 0.228888 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.093797 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.093797 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.166508 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.166508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.187914 Printed all double excitations greater than 0.068472 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= 0.875060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237768 6.469990 2 0.634922 17.277119 3 0.875065 23.811722 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.482748052396119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0426 % Double Excitation Contribution : 99.9574 % ||T1||/||T2|| : 0.0206 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 | | 0.007466 | | 3 2 | 1 1 | 17 | | 0.007466 | | 6 7 | 1 1 | 70 | | -0.010279 | | 7 6 | 1 1 | 55 | | -0.010279 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.859540 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.474168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.004126 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1900 % Double Excitation Contribution : 99.8100 % ||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 | | 0.026649 | | 3 2 | 1 1 | 17 | | 0.026649 | | 6 7 | 1 1 | 70 | | 0.012143 | | 7 6 | 1 1 | 55 | | 0.012143 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.469635 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.853538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.008717 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2840 % Double Excitation Contribution : 11.7160 % ||T1||/||T2|| : 2.7451 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 | | 0.622206 | | 3 2 | 1 1 | 17 | | 0.622206 | | 6 7 | 1 1 | 70 | | 0.228871 | | 7 6 | 1 1 | 55 | | 0.228871 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.093781 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.093781 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.166461 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.166461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.187919 Printed all double excitations greater than 0.068457 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= 0.634922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245295 6.674823 2 0.652310 17.750253 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= 0.652310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244780 6.660814 2 0.651150 17.718685 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= 0.651150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244815 6.661753 2 0.651228 17.720810 Converged root to diff. -0.000078 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.706584938265280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0445 % Double Excitation Contribution : 99.9555 % ||T1||/||T2|| : 0.0211 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 | | 0.007726 | | 3 2 | 1 1 | 17 | | 0.007726 | | 6 7 | 1 1 | 70 | | -0.010540 | | 7 6 | 1 1 | 55 | | -0.010540 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855684 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.480547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.004219 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2319 % Double Excitation Contribution : 99.7681 % ||T1||/||T2|| : 0.0482 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 | | 0.029451 | | 3 2 | 1 1 | 17 | | 0.029451 | | 6 7 | 1 1 | 70 | | 0.013921 | | 7 6 | 1 1 | 55 | | 0.013921 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.474225 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.848659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.009631 Printed all double excitations greater than 0.199768 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255833 6.961558 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255559 6.954104 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255565 6.954290 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.102247278515819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0474 % Double Excitation Contribution : 99.9526 % ||T1||/||T2|| : 0.0218 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 | | 0.008085 | | 3 2 | 1 1 | 17 | | 0.008085 | | 6 7 | 1 1 | 70 | | -0.010923 | | 7 6 | 1 1 | 55 | | -0.010923 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.850639 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.488755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.004353 Printed all double excitations greater than 0.199953 ******************************************************************************* -------------------------- 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= 0.854803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2248009350 6.1171446122 2 0.5572550069 15.1636800951 3 0.8323210737 22.6486085220 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.133011818364935 @@ 4 2 -198.800557746456178 @@ 4 3 -198.525491679650401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1590 % Double Excitation Contribution (+/-): 0.0948 % / 99.7462 % ||T1||/||T2|| : 0.0399 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 | | 0.012990 | | 3 2 | 1 1 | 17 | | -0.012990 | | 6 7 | 1 1 | 70 | | -0.020500 | | 7 6 | 1 1 | 55 | | 0.020500 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.894380 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.401659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.007975 Printed all double excitations greater than 0.199841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4732 % Double Excitation Contribution (+/-): 0.0982 % / 99.4286 % ||T1||/||T2|| : 0.0690 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 | | 0.042647 | | 3 2 | 1 1 | 17 | | -0.042646 | | 6 7 | 1 1 | 70 | | 0.015157 | | 7 6 | 1 1 | 55 | | -0.015157 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.397256 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.888654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.013758 Printed all double excitations greater than 0.199526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5517 % Double Excitation Contribution (+/-): 3.6040 % / 95.8443 % ||T1||/||T2|| : 0.0745 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 | | 0.042751 | | 3 2 | 1 1 | 17 | | -0.042807 | | 6 7 | 1 1 | 70 | | 0.029133 | | 7 6 | 1 1 | 55 | | -0.029177 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.443499 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.443534 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.489255 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.489265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.014856 Printed all double excitations greater than 0.199448 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= 0.832321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225627 6.139634 2 0.559000 15.211160 3 0.833077 22.669177 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= 0.833077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225600 6.138884 2 0.558942 15.209583 3 0.833052 22.668494 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.524760892468947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1598 % Double Excitation Contribution (+/-): 0.0948 % / 99.7455 % ||T1||/||T2|| : 0.0400 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 | | 0.013038 | | 3 2 | 1 1 | 17 | | -0.013037 | | 6 7 | 1 1 | 70 | | -0.020564 | | 7 6 | 1 1 | 55 | | 0.020565 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.893803 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.402851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.007995 Printed all double excitations greater than 0.199840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4814 % Double Excitation Contribution (+/-): 0.0982 % / 99.4204 % ||T1||/||T2|| : 0.0695 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 | | 0.043012 | | 3 2 | 1 1 | 17 | | -0.043012 | | 6 7 | 1 1 | 70 | | 0.015410 | | 7 6 | 1 1 | 55 | | -0.015410 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.398250 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.887954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013876 Printed all double excitations greater than 0.199518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5722 % Double Excitation Contribution (+/-): 3.5634 % / 95.8644 % ||T1||/||T2|| : 0.0759 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 | | 0.043665 | | 3 2 | 1 1 | 17 | | -0.043699 | | 6 7 | 1 1 | 70 | | 0.029547 | | 7 6 | 1 1 | 55 | | -0.029562 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.443928 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.443936 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.489027 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.489015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.015129 Printed all double excitations greater than 0.199427 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= 0.558942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234850 6.390602 2 0.578095 15.730753 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= 0.578095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234249 6.374243 2 0.576872 15.697476 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= 0.576872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234288 6.375291 2 0.576950 15.699604 Converged root to diff. -0.000078 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.780862909050484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1684 % Double Excitation Contribution (+/-): 0.0939 % / 99.7377 % ||T1||/||T2|| : 0.0411 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 | | 0.013574 | | 3 2 | 1 1 | 17 | | -0.013574 | | 6 7 | 1 1 | 70 | | -0.021209 | | 7 6 | 1 1 | 55 | | 0.021209 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.887920 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.414782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.008206 Printed all double excitations greater than 0.199832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5785 % Double Excitation Contribution (+/-): 0.0978 % / 99.3237 % ||T1||/||T2|| : 0.0763 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 | | 0.047134 | | 3 2 | 1 1 | 17 | | -0.047134 | | 6 7 | 1 1 | 70 | | 0.018186 | | 7 6 | 1 1 | 55 | | -0.018186 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.408150 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.880777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.015212 Printed all double excitations greater than 0.199421 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244215 6.645417 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243949 6.638187 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243956 6.638381 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.113856742966931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1777 % Double Excitation Contribution (+/-): 0.0931 % / 99.7292 % ||T1||/||T2|| : 0.0422 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 | | 0.014143 | | 3 2 | 1 1 | 17 | | -0.014143 | | 6 7 | 1 1 | 70 | | -0.021892 | | 7 6 | 1 1 | 55 | | 0.021892 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.882124 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.426155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.008432 Printed all double excitations greater than 0.199822 ******************************************************************************* -------------------------- 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= 0.863027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4756651168 12.9435062479 2 0.6032506069 16.4152840405 3 0.6732549478 18.3201990547 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.882147636554066 @@ 5 2 -198.754562146387201 @@ 5 3 -198.684557805573917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3790 % Double Excitation Contribution : 8.6210 % ||T1||/||T2|| : 3.2557 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 | | 0.902474 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.110924 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.143976 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.143976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2013 % Double Excitation Contribution : 99.7987 % ||T1||/||T2|| : 0.0449 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 | | 0.027186 | | 3 7 | 1 1 | 129 | | -0.027186 | | 6 2 | 1 1 | 57 | | 0.013084 | | 7 3 | 1 1 | 72 | | -0.013084 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687981 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.008974 Printed all double excitations greater than 0.199799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7196 % Double Excitation Contribution : 94.2804 % ||T1||/||T2|| : 0.2463 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 | | 0.154639 | | 5 1 | 1 2 | 29 | | 0.176788 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655962 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.047831 Printed all double excitations greater than 0.194196 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= 0.673255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478487 13.020304 2 0.617885 16.813504 3 0.685771 18.660768 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= 0.685771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478316 13.015648 2 0.616983 16.788956 3 0.684998 18.639746 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= 0.684998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478326 13.015916 2 0.617039 16.790483 3 0.685046 18.641057 Converged root to diff. -0.000048 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.672766479861878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6859 % Double Excitation Contribution : 8.3141 % ||T1||/||T2|| : 3.3208 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 | | 0.902195 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.111956 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.137931 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.137931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.191506 Printed all double excitations greater than 0.057668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2465 % Double Excitation Contribution : 99.7535 % ||T1||/||T2|| : 0.0497 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 | | 0.030535 | | 3 7 | 1 1 | 129 | | -0.030535 | | 6 2 | 1 1 | 57 | | 0.014079 | | 7 3 | 1 1 | 72 | | -0.014079 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.686718 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.686718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.009930 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4571 % Double Excitation Contribution : 94.5429 % ||T1||/||T2|| : 0.2403 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 | | 0.158333 | | 5 1 | 1 2 | 29 | | 0.166265 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655932 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.046721 Printed all double excitations greater than 0.194466 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= 0.617039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479235 13.040653 2 0.621840 16.921127 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= 0.621840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479172 13.038933 2 0.621509 16.912114 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= 0.621509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479176 13.039042 2 0.621532 16.912739 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.736281005258974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7802 % Double Excitation Contribution : 8.2198 % ||T1||/||T2|| : 3.3415 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 | | 0.902074 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112268 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.136025 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.136025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191604 Printed all double excitations greater than 0.057340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2629 % Double Excitation Contribution : 99.7371 % ||T1||/||T2|| : 0.0513 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 | | 0.031668 | | 3 7 | 1 1 | 129 | | -0.031668 | | 6 2 | 1 1 | 57 | | 0.014419 | | 7 3 | 1 1 | 72 | | -0.014419 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.686294 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.686294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.010255 Printed all double excitations greater than 0.199737 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480928 13.086730 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480910 13.086217 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.876903108736798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9594 % Double Excitation Contribution : 8.0406 % ||T1||/||T2|| : 3.3818 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 | | 0.192730 | | 3 7 | 1 1 | 129 | | 0.192730 | | 5 1 | 1 2 | 29 | | 0.901749 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112832 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.132351 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.132351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191791 Printed all double excitations greater than 0.056712 ******************************************************************************* -------------------------- 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= 0.423970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732035989 4.7131096769 2 0.2795633420 7.6073055097 3 0.2815346714 7.6609481122 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.184609154406473 @@ 5 2 -199.078249411350754 @@ 5 3 -199.076278081922908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3923 % Double Excitation Contribution (+/-): 0.1203 % / 0.4874 % ||T1||/||T2|| : 12.7889 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 | | 0.980985 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003250 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009132 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010207 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007539 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010146 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003529 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005712 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004878 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008508 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008138 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011199 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003459 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009058 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005212 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005212 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008266 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010152 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011434 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004286 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006523 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004192 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003629 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008508 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011237 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004595 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004218 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003629 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005835 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004075 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003733 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004247 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005330 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003226 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003733 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004247 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005330 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003226 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003486 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005864 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003241 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004096 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003162 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003486 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005864 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003241 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003893 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003392 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003651 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003297 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004160 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003893 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003392 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003651 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003297 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004160 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003779 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003460 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004718 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003486 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004325 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005608 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003820 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003198 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003507 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004102 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005593 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008715 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003460 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004718 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003486 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004325 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005608 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003820 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003198 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003507 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005593 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008715 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004102 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007841 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004194 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004815 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003897 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009850 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004012 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012283 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004551 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003920 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005252 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003203 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007841 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004194 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004815 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003897 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009850 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004012 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012283 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004551 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003920 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005252 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.003118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2314 % Double Excitation Contribution (+/-): 0.0879 % / 99.6806 % ||T1||/||T2|| : 0.0482 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 | | 0.026641 | | 3 7 | 1 1 | 129 | | -0.026641 | | 6 2 | 1 1 | 57 | | -0.015601 | | 7 3 | 1 1 | 72 | | 0.015601 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693487 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.009622 Printed all double excitations greater than 0.199768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7142 % Double Excitation Contribution (+/-): 0.0854 % / 99.2004 % ||T1||/||T2|| : 0.0848 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 | | -0.026398 | | 3 7 | 1 1 | 129 | | -0.026398 | | 5 1 | 1 2 | 29 | | -0.067691 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691759 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.691759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.016902 Printed all double excitations greater than 0.199285 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= 0.281535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173425 4.719147 2 0.282870 7.697282 3 0.284826 7.750507 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= 0.284826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173422 4.719042 2 0.282796 7.695265 3 0.284752 7.748501 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 -199.073060587011270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3954 % Double Excitation Contribution (+/-): 0.1200 % / 0.4845 % ||T1||/||T2|| : 12.8223 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 | | 0.980991 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009111 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010182 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007529 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010136 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003524 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005709 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004877 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008498 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008115 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011187 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003457 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009044 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005193 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005193 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008256 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010133 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011424 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004283 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006520 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004190 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008498 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011201 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004581 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004211 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005825 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004069 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003713 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004231 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005311 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003223 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003713 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004231 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005311 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003223 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003485 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005856 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004097 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003156 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003485 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005856 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003894 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003649 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003296 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004166 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003894 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003649 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003296 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004166 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003784 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003445 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004711 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003490 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004320 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005614 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003816 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003506 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005584 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008698 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003445 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004711 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003490 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004320 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005614 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003816 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003506 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005584 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008698 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007815 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004192 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004804 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003892 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009817 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003998 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011928 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004486 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003904 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005243 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003200 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007815 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004192 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004804 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003892 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009817 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003998 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011928 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004486 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003904 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005243 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2369 % Double Excitation Contribution (+/-): 0.0875 % / 99.6756 % ||T1||/||T2|| : 0.0487 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 | | 0.027042 | | 3 7 | 1 1 | 129 | | -0.027042 | | 6 2 | 1 1 | 57 | | -0.015761 | | 7 3 | 1 1 | 72 | | 0.015761 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693424 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.009734 Printed all double excitations greater than 0.199763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6969 % Double Excitation Contribution (+/-): 0.0851 % / 99.2180 % ||T1||/||T2|| : 0.0838 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 | | -0.026825 | | 3 7 | 1 1 | 129 | | -0.026825 | | 5 1 | 1 2 | 29 | | -0.065996 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691777 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.691777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.016696 Printed all double excitations greater than 0.199302 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= 0.282796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173424 4.719106 2 0.282842 7.696510 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.074971223830630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3954 % Double Excitation Contribution (+/-): 0.1200 % / 0.4845 % ||T1||/||T2|| : 12.8223 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 | | 0.980991 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009111 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010182 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007529 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010136 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003524 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005709 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004877 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008498 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008115 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011187 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003457 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009044 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005193 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005193 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008256 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010133 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011424 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004283 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006520 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004190 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008498 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011201 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004581 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004211 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005825 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004069 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003713 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004231 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005311 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003223 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003713 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004231 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005311 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003223 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003485 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005856 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004097 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003156 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003485 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005856 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003894 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003649 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003296 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004166 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003894 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003649 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003296 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004166 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003784 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003445 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004711 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003490 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004320 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005614 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003816 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003506 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005584 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008698 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003445 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004711 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003490 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004320 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005614 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003816 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003506 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005584 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008698 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007815 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004192 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004804 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003892 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009817 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003998 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011928 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004486 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003904 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005243 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003200 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007815 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004192 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004804 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003892 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009817 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003998 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011928 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004486 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003904 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005243 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2369 % Double Excitation Contribution (+/-): 0.0875 % / 99.6756 % ||T1||/||T2|| : 0.0487 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 | | 0.027042 | | 3 7 | 1 1 | 129 | | -0.027042 | | 6 2 | 1 1 | 57 | | -0.015761 | | 7 3 | 1 1 | 72 | | 0.015761 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693424 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.009734 Printed all double excitations greater than 0.199763 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173585 4.723484 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173585 4.723480 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.184228070208633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.1198 % / 0.4833 % ||T1||/||T2|| : 12.8373 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 | | 0.980990 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009093 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010163 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007523 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010128 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003520 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005707 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004876 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008488 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008098 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011177 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003455 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009033 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004237 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005179 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005179 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008246 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010117 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011416 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004281 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006518 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004188 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008488 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011169 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004571 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004206 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005816 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004065 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003697 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004219 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005298 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003220 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003697 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004219 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005298 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003220 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003483 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005853 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004098 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003153 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003483 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005853 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003892 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003647 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003294 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004170 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003892 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003647 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003294 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004170 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003788 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003923 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003435 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004707 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003493 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004317 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005619 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003813 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003505 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005576 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008688 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003435 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004707 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003493 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004317 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005619 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003813 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003505 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005576 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008688 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007789 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004188 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004797 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003889 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009784 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003840 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003986 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011865 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004457 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003892 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005236 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003197 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007789 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004188 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004797 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003889 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009784 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003840 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003986 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011865 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004457 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003892 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005236 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003107 ******************************************************************************* -------------------------- 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= 0.710969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803443881 4.9074204359 2 0.5713457075 15.5471075624 3 0.6949484501 18.9105092823 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.177468365189071 @@ 6 2 -198.786467045874161 @@ 6 3 -198.662864303214064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4622 % Double Excitation Contribution : 24.5378 % ||T1||/||T2|| : 1.7537 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 | | 0.859730 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.456792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.173738 Printed all double excitations greater than 0.099071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3264 % Double Excitation Contribution : 80.6736 % ||T1||/||T2|| : 0.4895 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 | | 0.089107 | | 5 2 | 1 1 | 31 | | 0.419778 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.849786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.087924 Printed all double excitations greater than 0.179637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6309 % Double Excitation Contribution : 8.3691 % ||T1||/||T2|| : 3.3089 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 | | 0.942832 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.179316 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.058057 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.060347 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058669 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191448 Printed all double excitations greater than 0.057859 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= 0.694948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180448 4.910250 2 0.571836 15.560441 3 0.694936 18.910179 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.662876443468605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5083 % Double Excitation Contribution : 24.4917 % ||T1||/||T2|| : 1.7559 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 | | 0.859997 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.456306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.173791 Printed all double excitations greater than 0.098978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3065 % Double Excitation Contribution : 80.6935 % ||T1||/||T2|| : 0.4891 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 | | 0.089229 | | 5 2 | 1 1 | 31 | | 0.419505 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.849864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.087878 Printed all double excitations greater than 0.179659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6472 % Double Excitation Contribution : 8.3528 % ||T1||/||T2|| : 3.3124 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 | | 0.942925 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.179083 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057975 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.060315 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058606 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191465 Printed all double excitations greater than 0.057802 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= 0.571836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181224 4.931354 2 0.575475 15.659470 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= 0.575475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181202 4.930753 2 0.575372 15.656678 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= 0.575372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181202 4.930770 2 0.575375 15.656759 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.782437440593839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8401 % Double Excitation Contribution : 24.1599 % ||T1||/||T2|| : 1.7717 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 | | 0.861914 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.452818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.174172 Printed all double excitations greater than 0.098305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1676 % Double Excitation Contribution : 80.8324 % ||T1||/||T2|| : 0.4870 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 | | 0.090441 | | 5 2 | 1 1 | 31 | | 0.417478 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.850381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.087562 Printed all double excitations greater than 0.179814 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183438 4.991611 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183427 4.991302 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.174385786256920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7645 % Double Excitation Contribution : 23.2355 % ||T1||/||T2|| : 1.8176 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 | | 0.867227 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.442946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.175231 Printed all double excitations greater than 0.096406 ******************************************************************************* -------------------------- 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= 0.680564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1684801937 4.5845792827 2 0.4885781239 13.2948870448 3 0.6787992382 18.4710668723 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.189332559625456 @@ 6 2 -198.869234629477262 @@ 6 3 -198.679013515127025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7739 % Double Excitation Contribution (+/-): 0.1513 % / 5.0748 % ||T1||/||T2|| : 4.2585 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 | | 0.961297 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.203954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5359 % Double Excitation Contribution (+/-): 2.3471 % / 61.1170 % ||T1||/||T2|| : 0.7587 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 | | 0.149974 | | 5 2 | 1 1 | 31 | | 0.565291 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.743300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.120890 Printed all double excitations greater than 0.159329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2343 % Double Excitation Contribution (+/-): 0.6957 % / 2.0700 % ||T1||/||T2|| : 5.9294 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 | | 0.961515 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.088326 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.060079 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.678799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168484 4.584684 2 0.488635 13.296431 3 0.678788 18.470765 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.679024613061529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7751 % Double Excitation Contribution (+/-): 0.1513 % / 5.0735 % ||T1||/||T2|| : 4.2590 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 | | 0.961303 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.203923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5340 % Double Excitation Contribution (+/-): 2.3471 % / 61.1189 % ||T1||/||T2|| : 0.7587 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 | | 0.149975 | | 5 2 | 1 1 | 31 | | 0.565274 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.743312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.120887 Printed all double excitations greater than 0.159331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2343 % Double Excitation Contribution (+/-): 0.6957 % / 2.0700 % ||T1||/||T2|| : 5.9294 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 | | 0.961515 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.088326 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.060079 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.488635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169339 4.607945 2 0.494676 13.460824 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= 0.494676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169320 4.607418 2 0.494495 13.455891 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= 0.494495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169320 4.607428 2 0.494500 13.456034 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.863312586494629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9182 % Double Excitation Contribution (+/-): 0.1513 % / 4.9306 % ||T1||/||T2|| : 4.3218 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 | | 0.962081 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.200595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2411 % Double Excitation Contribution (+/-): 2.3485 % / 61.4104 % ||T1||/||T2|| : 0.7539 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 | | 0.153327 | | 5 2 | 1 1 | 31 | | 0.561415 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.744725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.120401 Printed all double excitations greater than 0.159698 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170639 4.643328 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170639 4.643333 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 -199.187173394704786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1254 % Double Excitation Contribution (+/-): 0.1513 % / 4.7233 % ||T1||/||T2|| : 4.4175 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 | | 0.963201 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.195663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044157 ******************************************************************************* -------------------------- 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= 0.710969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803443881 4.9074204359 2 0.5713457075 15.5471075624 3 0.6949484501 18.9105092823 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.177468365189071 @@ 7 2 -198.786467045874161 @@ 7 3 -198.662864303214064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4622 % Double Excitation Contribution : 24.5378 % ||T1||/||T2|| : 1.7537 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 | | 0.859730 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.456792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.173738 Printed all double excitations greater than 0.099071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3264 % Double Excitation Contribution : 80.6736 % ||T1||/||T2|| : 0.4895 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 | | 0.089107 | | 5 3 | 1 1 | 39 | | 0.419778 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.849786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.087924 Printed all double excitations greater than 0.179637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6309 % Double Excitation Contribution : 8.3691 % ||T1||/||T2|| : 3.3089 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 | | 0.942832 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.179316 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.058057 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.060347 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058669 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191448 Printed all double excitations greater than 0.057859 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= 0.694948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180448 4.910250 2 0.571836 15.560441 3 0.694936 18.910179 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.662876443468633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5083 % Double Excitation Contribution : 24.4917 % ||T1||/||T2|| : 1.7559 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 | | 0.859997 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.456306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.173791 Printed all double excitations greater than 0.098978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3065 % Double Excitation Contribution : 80.6935 % ||T1||/||T2|| : 0.4891 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 | | 0.089229 | | 5 3 | 1 1 | 39 | | 0.419505 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.849864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.087878 Printed all double excitations greater than 0.179659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6472 % Double Excitation Contribution : 8.3528 % ||T1||/||T2|| : 3.3124 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 | | 0.942925 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.179083 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057975 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.060315 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058606 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191465 Printed all double excitations greater than 0.057802 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= 0.571836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181224 4.931354 2 0.575475 15.659470 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= 0.575475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181202 4.930753 2 0.575372 15.656678 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= 0.575372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181202 4.930770 2 0.575375 15.656759 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.782437440593839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8401 % Double Excitation Contribution : 24.1599 % ||T1||/||T2|| : 1.7717 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 | | 0.861914 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.452818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.174172 Printed all double excitations greater than 0.098305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1676 % Double Excitation Contribution : 80.8324 % ||T1||/||T2|| : 0.4870 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 | | 0.090441 | | 5 3 | 1 1 | 39 | | 0.417478 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.850381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.087562 Printed all double excitations greater than 0.179814 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183438 4.991611 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183427 4.991302 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.174385786256920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7645 % Double Excitation Contribution : 23.2355 % ||T1||/||T2|| : 1.8176 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 | | 0.867227 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.442946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.175231 Printed all double excitations greater than 0.096406 ******************************************************************************* -------------------------- 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= 0.680564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1684801937 4.5845792827 2 0.4885781239 13.2948870448 3 0.6787992382 18.4710668723 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.189332559625427 @@ 7 2 -198.869234629477262 @@ 7 3 -198.679013515127025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7739 % Double Excitation Contribution (+/-): 0.1513 % / 5.0748 % ||T1||/||T2|| : 4.2585 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 | | 0.961297 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.203954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5359 % Double Excitation Contribution (+/-): 2.3471 % / 61.1170 % ||T1||/||T2|| : 0.7587 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 | | 0.149974 | | 5 3 | 1 1 | 39 | | 0.565291 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.743300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.120890 Printed all double excitations greater than 0.159329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2343 % Double Excitation Contribution (+/-): 0.6957 % / 2.0700 % ||T1||/||T2|| : 5.9294 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 | | 0.961515 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.088326 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.060079 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.678799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168484 4.584684 2 0.488635 13.296431 3 0.678788 18.470765 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.679024613061529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7751 % Double Excitation Contribution (+/-): 0.1513 % / 5.0735 % ||T1||/||T2|| : 4.2590 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 | | 0.961303 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.203923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5340 % Double Excitation Contribution (+/-): 2.3471 % / 61.1189 % ||T1||/||T2|| : 0.7587 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 | | 0.149975 | | 5 3 | 1 1 | 39 | | 0.565274 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.743312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.120887 Printed all double excitations greater than 0.159331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2343 % Double Excitation Contribution (+/-): 0.6957 % / 2.0700 % ||T1||/||T2|| : 5.9294 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 | | 0.961515 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.088326 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.060079 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.488635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169339 4.607945 2 0.494676 13.460824 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= 0.494676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169320 4.607418 2 0.494495 13.455891 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= 0.494495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169320 4.607428 2 0.494500 13.456034 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.863312586494629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9182 % Double Excitation Contribution (+/-): 0.1513 % / 4.9306 % ||T1||/||T2|| : 4.3218 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 | | 0.962081 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.200595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2411 % Double Excitation Contribution (+/-): 2.3485 % / 61.4104 % ||T1||/||T2|| : 0.7539 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 | | 0.153327 | | 5 3 | 1 1 | 39 | | 0.561415 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.744725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.120401 Printed all double excitations greater than 0.159698 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170639 4.643328 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170639 4.643333 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 -199.187173394704757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1254 % Double Excitation Contribution (+/-): 0.1513 % / 4.7233 % ||T1||/||T2|| : 4.4175 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 | | 0.963201 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.195663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044157 ******************************************************************************* -------------------------- 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= 0.799643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2675080602 7.2792646046 2 0.6083765176 16.5547671652 3 0.7969579839 21.6863298982 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.090304693161784 @@ 8 2 -198.749436235715791 @@ 8 3 -198.560854769465436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0529 % Double Excitation Contribution : 99.9471 % ||T1||/||T2|| : 0.0230 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 | | 0.012489 | | 3 6 | 1 1 | 55 | | -0.012489 | | 6 3 | 1 1 | 32 | | -0.007657 | | 7 2 | 1 1 | 17 | | 0.007657 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694534 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.004601 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2167 % Double Excitation Contribution : 99.7833 % ||T1||/||T2|| : 0.0466 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 | | -0.028359 | | 3 6 | 1 1 | 55 | | -0.028359 | | 6 3 | 1 1 | 32 | | -0.013447 | | 7 2 | 1 1 | 17 | | -0.013447 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687513 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.009310 Printed all double excitations greater than 0.199783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4370 % Double Excitation Contribution : 8.5630 % ||T1||/||T2|| : 3.2677 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 | | 0.670240 | | 3 6 | 1 1 | 55 | | 0.670240 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131977 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.191245 Printed all double excitations greater than 0.058525 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= 0.796958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267583 7.281303 2 0.608588 16.560525 3 0.796958 21.686343 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.560854281161284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0529 % Double Excitation Contribution : 99.9471 % ||T1||/||T2|| : 0.0230 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 | | 0.012489 | | 3 6 | 1 1 | 55 | | -0.012489 | | 6 3 | 1 1 | 32 | | -0.007657 | | 7 2 | 1 1 | 17 | | 0.007657 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694534 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.004601 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2173 % Double Excitation Contribution : 99.7827 % ||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 7 | 1 1 | 70 | | -0.028411 | | 3 6 | 1 1 | 55 | | -0.028411 | | 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 | -0.687499 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.009324 Printed all double excitations greater than 0.199783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4392 % Double Excitation Contribution : 8.5608 % ||T1||/||T2|| : 3.2682 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 | | 0.670250 | | 3 6 | 1 1 | 55 | | 0.670250 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131955 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058518 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= 0.608588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272633 7.418719 2 0.622421 16.936949 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= 0.622421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272276 7.408993 2 0.621469 16.911025 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= 0.621469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272300 7.409665 2 0.621535 16.912817 Converged root to diff. -0.000066 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.736278140340318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0550 % Double Excitation Contribution : 99.9450 % ||T1||/||T2|| : 0.0235 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 | | 0.012811 | | 3 6 | 1 1 | 55 | | -0.012811 | | 6 3 | 1 1 | 32 | | -0.007774 | | 7 2 | 1 1 | 17 | | 0.007774 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694444 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.004689 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2633 % Double Excitation Contribution : 99.7367 % ||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 | | -0.031696 | | 3 6 | 1 1 | 55 | | -0.031696 | | 6 3 | 1 1 | 32 | | -0.014417 | | 7 2 | 1 1 | 17 | | -0.014417 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.686294 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.686294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.010262 Printed all double excitations greater than 0.199737 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280751 7.639626 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280560 7.634414 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280564 7.634532 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.077248838350926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0584 % Double Excitation Contribution : 99.9416 % ||T1||/||T2|| : 0.0242 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 | | 0.013333 | | 3 6 | 1 1 | 55 | | -0.013333 | | 6 3 | 1 1 | 32 | | -0.007976 | | 7 2 | 1 1 | 17 | | 0.007976 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694310 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.004834 Printed all double excitations greater than 0.199942 ******************************************************************************* -------------------------- 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= 0.784879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2703138165 7.3556131182 2 0.5199049267 14.1473327123 3 0.7813268802 21.2609859310 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.087498936826165 @@ 8 2 -198.837907826660512 @@ 8 3 -198.576485873121158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2159 % Double Excitation Contribution (+/-): 0.0891 % / 99.6950 % ||T1||/||T2|| : 0.0465 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 | | -0.025445 | | 3 6 | 1 1 | 55 | | -0.025445 | | 6 3 | 1 1 | 32 | | 0.015164 | | 7 2 | 1 1 | 17 | | 0.015164 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693681 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.009293 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4315 % Double Excitation Contribution (+/-): 0.1043 % / 99.4642 % ||T1||/||T2|| : 0.0658 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 | | 0.037249 | | 3 6 | 1 1 | 55 | | -0.037249 | | 6 3 | 1 1 | 32 | | 0.020966 | | 7 2 | 1 1 | 17 | | -0.020966 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687226 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.687226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.013137 Printed all double excitations greater than 0.199568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2759 % Double Excitation Contribution (+/-): 0.6351 % / 2.0891 % ||T1||/||T2|| : 5.9757 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 | | 0.685486 | | 3 6 | 1 1 | 55 | | 0.685486 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.065829 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.065829 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043438 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033010 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= 0.781327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270412 7.358275 2 0.520195 14.155227 3 0.781324 21.260895 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.576489210256341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2160 % Double Excitation Contribution (+/-): 0.0891 % / 99.6948 % ||T1||/||T2|| : 0.0465 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 | | -0.025457 | | 3 6 | 1 1 | 55 | | -0.025457 | | 6 3 | 1 1 | 32 | | 0.015165 | | 7 2 | 1 1 | 17 | | 0.015165 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693681 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.009296 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4325 % Double Excitation Contribution (+/-): 0.1043 % / 99.4631 % ||T1||/||T2|| : 0.0659 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 | | 0.037302 | | 3 6 | 1 1 | 55 | | -0.037302 | | 6 3 | 1 1 | 32 | | 0.020993 | | 7 2 | 1 1 | 17 | | -0.020993 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687200 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.687200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.013154 Printed all double excitations greater than 0.199567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.6349 % / 2.0882 % ||T1||/||T2|| : 5.9769 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 | | 0.685493 | | 3 6 | 1 1 | 55 | | 0.685493 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.065812 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.065812 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043432 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 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= 0.520195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277227 7.543720 2 0.539581 14.682755 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= 0.539581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276745 7.530614 2 0.538263 14.646892 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= 0.538263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276778 7.531504 2 0.538353 14.649337 Converged root to diff. -0.000090 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.819459509782661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2270 % Double Excitation Contribution (+/-): 0.0882 % / 99.6848 % ||T1||/||T2|| : 0.0477 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 | | -0.026306 | | 3 6 | 1 1 | 55 | | -0.026306 | | 6 3 | 1 1 | 32 | | 0.015473 | | 7 2 | 1 1 | 17 | | 0.015473 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693539 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.009529 Printed all double excitations greater than 0.199773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5321 % Double Excitation Contribution (+/-): 0.1041 % / 99.3638 % ||T1||/||T2|| : 0.0731 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 | | 0.042288 | | 3 6 | 1 1 | 55 | | -0.042288 | | 6 3 | 1 1 | 32 | | 0.022824 | | 7 2 | 1 1 | 17 | | -0.022824 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.685453 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.685453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.014589 Printed all double excitations greater than 0.199467 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282977 7.700201 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282838 7.696407 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282841 7.696492 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.074971852780919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2371 % Double Excitation Contribution (+/-): 0.0875 % / 99.6754 % ||T1||/||T2|| : 0.0488 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 | | -0.027060 | | 3 6 | 1 1 | 55 | | -0.027060 | | 6 3 | 1 1 | 32 | | 0.015763 | | 7 2 | 1 1 | 17 | | 0.015763 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693421 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.009739 Printed all double excitations greater than 0.199763 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7450904292 Total MP2 energy: -199.3335654652 Total CC2 energy: -199.3447691757 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8593814 | 23.38496 | 188612.416 | 92.43 | | ^1Ag | 2 | 0.8635968 | 23.49966 | 189537.591 | 92.50 | | ^1Ag | 3 | 0.8799382 | 23.94434 | 193124.104 | 93.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8125047 | 22.10938 | 178324.178 | 98.28 | | ^3Ag | 2 | 0.8441438 | 22.97032 | 185268.157 | 97.48 | | ^3Ag | 3 | 0.8447455 | 22.98669 | 185400.196 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1269763 | 3.45520 | 27868.066 | 94.44 | | ^1B3u | 2 | 0.7436540 | 20.23585 | 163213.185 | 91.45 | | ^1B3u | 3 | 0.7620787 | 20.73722 | 167256.947 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0859070 | 2.33765 | 18854.400 | 98.52 | | ^3B3u | 2 | 0.7285474 | 19.82478 | 159897.677 | 98.10 | | ^3B3u | 3 | 0.7468120 | 20.32179 | 163906.279 | 95.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1269763 | 3.45520 | 27868.066 | 94.44 | | ^1B2u | 2 | 0.7436540 | 20.23585 | 163213.185 | 91.45 | | ^1B2u | 3 | 0.7620787 | 20.73722 | 167256.947 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0859070 | 2.33765 | 18854.400 | 98.52 | | ^3B2u | 2 | 0.7285474 | 19.82478 | 159897.677 | 98.10 | | ^3B2u | 3 | 0.7468120 | 20.32179 | 163906.279 | 95.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8593820 | 23.38497 | 188612.539 | 91.87 | | ^1B1g | 2 | 0.8608329 | 23.42445 | 188930.977 | 92.25 | | ^1B1g | 3 | 0.8978768 | 24.43247 | 197061.175 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8441461 | 22.97038 | 185268.647 | 97.48 | | ^3B1g | 2 | 0.8606776 | 23.42023 | 188896.899 | 96.65 | | ^3B1g | 3 | 0.8893568 | 24.20063 | 195191.260 | 96.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4987868 | 13.57268 | 109471.054 | 96.54 | | ^1B1u | 2 | 0.7749324 | 21.08698 | 170078.010 | 93.36 | | ^1B1u | 3 | 0.8285224 | 22.54524 | 181839.652 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1822783 | 4.96005 | 40005.467 | 99.51 | | ^3B1u | 2 | 0.7417931 | 20.18522 | 162804.771 | 97.81 | | ^3B1u | 3 | 0.7625013 | 20.74872 | 167349.690 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2184388 | 5.94402 | 47941.783 | 92.93 | | ^1B2g | 2 | 0.6710290 | 18.25963 | 147273.845 | 93.09 | | ^1B2g | 3 | 0.8294584 | 22.57071 | 182045.081 | 91.53 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1878598 | 5.11193 | 41230.468 | 98.30 | | ^3B2g | 2 | 0.6587331 | 17.92504 | 144575.213 | 97.37 | | ^3B2g | 3 | 0.8208458 | 22.33635 | 180154.822 | 96.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2184388 | 5.94402 | 47941.783 | 92.93 | | ^1B3g | 2 | 0.6710290 | 18.25963 | 147273.845 | 93.09 | | ^1B3g | 3 | 0.8294584 | 22.57071 | 182045.081 | 91.53 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1878598 | 5.11193 | 41230.468 | 98.30 | | ^3B3g | 2 | 0.6587331 | 17.92504 | 144575.213 | 97.37 | | ^3B3g | 3 | 0.8208458 | 22.33635 | 180154.822 | 96.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7749324 | 21.08698 | 170078.005 | 93.36 | | ^1Au | 2 | 0.7764201 | 21.12746 | 170404.506 | 93.52 | | ^1Au | 3 | 0.9811981 | 26.69976 | 215348.097 | 91.84 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7625021 | 20.74874 | 167349.868 | 97.48 | | ^3Au | 2 | 0.7765446 | 21.13085 | 170431.844 | 97.25 | | ^3Au | 3 | 0.9725189 | 26.46359 | 213443.232 | 96.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4853877670 2 ^1Ag -198.4811723598 3 ^1Ag -198.4648310049 1 ^3Ag -198.5322644279 2 ^3Ag -198.5006253333 3 ^3Ag -198.5000237170 1 ^1B3u -199.2177929234 2 ^1B3u -198.6011151797 3 ^1B3u -198.5826904436 1 ^3B3u -199.2588622070 2 ^3B3u -198.6162217469 3 ^3B3u -198.5979572120 1 ^1B2u -199.2177929234 2 ^1B2u -198.6011151797 3 ^1B2u -198.5826904436 1 ^3B2u -199.2588622070 2 ^3B2u -198.6162217469 3 ^3B2u -198.5979572120 1 ^1B1g -198.4853872086 2 ^1B1g -198.4839362985 3 ^1B1g -198.4468923885 1 ^3B1g -198.5006231003 2 ^3B1g -198.4840915659 3 ^3B1g -198.4554123479 1 ^1B1u -198.8459823498 2 ^1B1u -198.5698367349 3 ^1B1u -198.5162467524 1 ^3B1u -199.1624908524 2 ^3B1u -198.6029760530 3 ^3B1u -198.5822678764 1 ^1B2g -199.1263303397 2 ^1B2g -198.6737401579 3 ^1B2g -198.5153107488 1 ^3B2g -199.1569093399 2 ^3B2g -198.6860360312 3 ^3B2g -198.5239234005 1 ^1B3g -199.1263303397 2 ^1B3g -198.6737401579 3 ^1B3g -198.5153107488 1 ^3B3g -199.1569093399 2 ^3B3g -198.6860360312 3 ^3B3g -198.5239234005 1 ^1Au -198.5698367609 2 ^1Au -198.5683491111 3 ^1Au -198.3635710418 1 ^3Au -198.5822670641 2 ^3Au -198.5682245503 3 ^3Au -198.3722502446 Total SCF energy: -198.7450904292 Total RSTAR energy: -199.3447691757 Total CCSD energy: -199.3322847181 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4004254 | 10.89613 | 87883.218 | 0.17 | | ^1Ag | 2 | 0.4050705 | 11.02253 | 88902.707 | 0.29 | | ^1Ag | 3 | 0.7783674 | 21.18045 | 170831.889 | 35.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8143120 | 22.15856 | 178720.832 | 98.38 | | ^3Ag | 2 | 0.8355804 | 22.73730 | 183388.695 | 98.17 | | ^3Ag | 3 | 0.8548030 | 23.26037 | 187607.563 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1207634 | 3.28614 | 26504.511 | 91.29 | | ^1B3u | 2 | 0.7657062 | 20.83593 | 168053.093 | 94.77 | | ^1B3u | 3 | 0.7882365 | 21.44901 | 172997.917 | 23.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0818751 | 2.22793 | 17969.504 | 98.12 | | ^3B3u | 2 | 0.7291811 | 19.84203 | 160036.749 | 27.13 | | ^3B3u | 3 | 0.7361123 | 20.03063 | 161557.973 | 87.63 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1207634 | 3.28614 | 26504.511 | 91.29 | | ^1B2u | 2 | 0.7657062 | 20.83593 | 168053.093 | 94.77 | | ^1B2u | 3 | 0.7882365 | 21.44901 | 172997.917 | 23.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0818751 | 2.22793 | 17969.504 | 98.12 | | ^3B2u | 2 | 0.7291811 | 19.84203 | 160036.749 | 27.13 | | ^3B2u | 3 | 0.7361123 | 20.03063 | 161557.973 | 87.63 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4004269 | 10.89617 | 87883.545 | 0.09 | | ^1B1g | 2 | 0.8748868 | 23.80688 | 192015.465 | 84.82 | | ^1B1g | 3 | 0.8792725 | 23.92622 | 192978.015 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3926423 | 10.68434 | 86175.024 | 0.33 | | ^3B1g | 2 | 0.8174151 | 22.24300 | 179401.869 | 16.39 | | ^3B1g | 3 | 0.8548027 | 23.26036 | 187607.496 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4963484 | 13.50633 | 108935.891 | 94.50 | | ^1B1u | 2 | 0.7971487 | 21.69152 | 174953.911 | 93.97 | | ^1B1u | 3 | 0.8630273 | 23.48417 | 189412.603 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1645974 | 4.47892 | 36124.960 | 99.47 | | ^3B1u | 2 | 0.4223583 | 11.49295 | 92696.939 | 0.49 | | ^3B1u | 3 | 0.4239703 | 11.53682 | 93050.724 | 0.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1993190 | 5.42374 | 43745.453 | 85.70 | | ^1B2g | 2 | 0.6967653 | 18.95995 | 152922.298 | 91.23 | | ^1B2g | 3 | 0.7109685 | 19.34644 | 156039.558 | 14.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1787814 | 4.86489 | 39237.988 | 97.21 | | ^3B2g | 2 | 0.6365645 | 17.32180 | 139709.757 | 29.72 | | ^3B2g | 3 | 0.6805638 | 18.51908 | 149366.479 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1993190 | 5.42374 | 43745.453 | 85.70 | | ^1B3g | 2 | 0.6967653 | 18.95995 | 152922.298 | 91.23 | | ^1B3g | 3 | 0.7109685 | 19.34644 | 156039.558 | 14.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1787814 | 4.86489 | 39237.988 | 97.21 | | ^3B3g | 2 | 0.6365645 | 17.32180 | 139709.757 | 29.72 | | ^3B3g | 3 | 0.6805638 | 18.51908 | 149366.479 | 97.55 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4201984 | 11.43418 | 92222.889 | 0.12 | | ^1Au | 2 | 0.7971483 | 21.69151 | 174953.836 | 93.97 | | ^1Au | 3 | 0.7996427 | 21.75939 | 175501.291 | 94.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4223585 | 11.49296 | 92696.970 | 0.49 | | ^3Au | 2 | 0.7820448 | 21.28052 | 171639.003 | 98.24 | | ^3Au | 3 | 0.7848788 | 21.35764 | 172260.981 | 69.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9318593111 2 ^1Ag -198.9272141781 3 ^1Ag -198.5539173516 1 ^3Ag -198.5179726839 2 ^3Ag -198.4967043329 3 ^3Ag -198.4774817557 1 ^1B3u -199.2115212812 2 ^1B3u -198.5665784780 3 ^1B3u -198.5440482022 1 ^3B3u -199.2504096323 2 ^3B3u -198.6031036301 3 ^3B3u -198.5961724235 1 ^1B2u -199.2115212812 2 ^1B2u -198.5665784780 3 ^1B2u -198.5440482022 1 ^3B2u -199.2504096323 2 ^3B2u -198.6031036301 3 ^3B2u -198.5961724235 1 ^1B1g -198.9318578186 2 ^1B1g -198.4573978769 3 ^1B1g -198.4530121779 1 ^3B1g -198.9396424169 2 ^3B1g -198.5148696497 3 ^3B1g -198.4774820635 1 ^1B1u -198.8359362739 2 ^1B1u -198.5351360379 3 ^1B1u -198.4692573908 1 ^3B1u -199.1676872883 2 ^3B1u -198.9099263825 3 ^3B1u -198.9083144183 1 ^1B2g -199.1329657654 2 ^1B2g -198.6355194551 3 ^1B2g -198.6213161736 1 ^3B2g -199.1535032906 2 ^3B2g -198.6957202226 3 ^3B2g -198.6517209584 1 ^1B3g -199.1329657654 2 ^1B3g -198.6355194551 3 ^1B3g -198.6213161736 1 ^3B3g -199.1535032906 2 ^3B3g -198.6957202226 3 ^3B3g -198.6517209584 1 ^1Au -198.9120863135 2 ^1Au -198.5351363801 3 ^1Au -198.5326419916 1 ^3Au -198.9099262422 2 ^3Au -198.5502398719 3 ^3Au -198.5474059286 Total SCF energy: -198.7450904292 Total RSTAR energy: -199.3322847181 Total CC3 energy: -199.3578127533 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2555646 | 6.95427 | 56089.950 | 0.09 | | ^1Ag | 2 | 0.2633893 | 7.16719 | 57807.280 | 0.17 | | ^1Ag | 3 | 0.6445936 | 17.54028 | 141471.946 | 14.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8119801 | 22.09510 | 178209.022 | 96.65 | | ^3Ag | 2 | 0.8285098 | 22.54490 | 181836.887 | 89.98 | | ^3Ag | 3 | 0.8412804 | 22.89241 | 184639.711 | 64.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1162566 | 3.16350 | 25515.371 | 87.58 | | ^1B3u | 2 | 0.6437231 | 17.51660 | 141280.881 | 9.08 | | ^1B3u | 3 | 0.7633990 | 20.77314 | 167546.703 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0813738 | 2.21429 | 17859.474 | 97.41 | | ^3B3u | 2 | 0.5809346 | 15.80804 | 127500.414 | 18.09 | | ^3B3u | 3 | 0.7335968 | 19.96218 | 161005.881 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1162566 | 3.16350 | 25515.371 | 87.58 | | ^1B2u | 2 | 0.6437231 | 17.51660 | 141280.881 | 9.08 | | ^1B2u | 3 | 0.7633990 | 20.77314 | 167546.703 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0813738 | 2.21429 | 17859.474 | 97.41 | | ^3B2u | 2 | 0.5809346 | 15.80804 | 127500.414 | 18.09 | | ^3B2u | 3 | 0.7335968 | 19.96218 | 161005.881 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2555655 | 6.95429 | 56090.138 | 0.05 | | ^1B1g | 2 | 0.6512278 | 17.72081 | 142927.983 | 0.23 | | ^1B1g | 3 | 0.8750647 | 23.81172 | 192054.501 | 88.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2439560 | 6.63838 | 53542.155 | 0.18 | | ^3B1g | 2 | 0.5769498 | 15.69960 | 126625.853 | 0.58 | | ^3B1g | 3 | 0.8330519 | 22.66849 | 182833.748 | 0.57 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4809096 | 13.08622 | 105547.466 | 91.96 | | ^1B1u | 2 | 0.6215317 | 16.91274 | 136410.450 | 0.26 | | ^1B1u | 3 | 0.6850463 | 18.64106 | 150350.277 | 5.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1735847 | 4.72348 | 38097.434 | 99.40 | | ^3B1u | 2 | 0.2828415 | 7.69651 | 62076.540 | 0.24 | | ^3B1u | 3 | 0.2847522 | 7.74850 | 62495.876 | 0.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1834270 | 4.99130 | 40257.566 | 76.76 | | ^1B2g | 2 | 0.5753753 | 15.65676 | 126280.283 | 19.17 | | ^1B2g | 3 | 0.6949363 | 18.91018 | 152520.889 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1706394 | 4.64333 | 37451.010 | 95.13 | | ^3B2g | 2 | 0.4945002 | 13.45603 | 108530.241 | 36.24 | | ^3B2g | 3 | 0.6787881 | 18.47076 | 148976.775 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1834270 | 4.99130 | 40257.566 | 76.76 | | ^1B3g | 2 | 0.5753753 | 15.65676 | 126280.283 | 19.17 | | ^1B3g | 3 | 0.6949363 | 18.91018 | 152520.889 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1706394 | 4.64333 | 37451.010 | 95.13 | | ^3B3g | 2 | 0.4945002 | 13.45603 | 108530.241 | 36.24 | | ^3B3g | 3 | 0.6787881 | 18.47076 | 148976.775 | 97.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2805639 | 7.63453 | 61576.661 | 0.06 | | ^1Au | 2 | 0.6215346 | 16.91282 | 136411.079 | 0.26 | | ^1Au | 3 | 0.7969585 | 21.68634 | 174912.165 | 91.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2828409 | 7.69649 | 62076.402 | 0.24 | | ^3Au | 2 | 0.5383532 | 14.64934 | 118154.879 | 0.53 | | ^3Au | 3 | 0.7813235 | 21.26090 | 171480.695 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1022481348 2 ^1Ag -199.0944234053 3 ^1Ag -198.7132191324 1 ^3Ag -198.5458326956 2 ^3Ag -198.5293029281 3 ^3Ag -198.5165323233 1 ^1B3u -199.2415561658 2 ^1B3u -198.7140896907 3 ^1B3u -198.5944137978 1 ^3B3u -199.2764390031 2 ^3B3u -198.7768781149 3 ^3B3u -198.6242159748 1 ^1B2u -199.2415561658 2 ^1B2u -198.7140896907 3 ^1B2u -198.5944137978 1 ^3B2u -199.2764390031 2 ^3B2u -198.7768781149 3 ^3B2u -198.6242159748 1 ^1B1g -199.1022472785 2 ^1B1g -198.7065849383 3 ^1B1g -198.4827480524 1 ^3B1g -199.1138567430 2 ^3B1g -198.7808629091 3 ^3B1g -198.5247608925 1 ^1B1u -198.8769031087 2 ^1B1u -198.7362810053 3 ^1B1u -198.6727664799 1 ^3B1u -199.1842280702 2 ^3B1u -199.0749712238 3 ^3B1u -199.0730605870 1 ^1B2g -199.1743857863 2 ^1B2g -198.7824374406 3 ^1B2g -198.6628764435 1 ^3B2g -199.1871733947 2 ^3B2g -198.8633125865 3 ^3B2g -198.6790246131 1 ^1B3g -199.1743857863 2 ^1B3g -198.7824374406 3 ^1B3g -198.6628764435 1 ^3B3g -199.1871733947 2 ^3B3g -198.8633125865 3 ^3B3g -198.6790246131 1 ^1Au -199.0772488384 2 ^1Au -198.7362781403 3 ^1Au -198.5608542812 1 ^3Au -199.0749718528 2 ^3Au -198.8194595098 3 ^3Au -198.5764892103 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113693.476 29329.009 Date and time (Linux) : Thu Jan 23 17:28:09 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 hours 34 minutes 57 seconds Total wall time used in DALTON: 8 hours 8 minutes 50 seconds Date and time (Linux) : Thu Jan 23 17:28:09 2020 Host name : nazare013.cluster