************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:03:03 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 1.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.940426 0.000000 1.000000 0.000000 IC 23.940426 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21109.86 MHz ( 0.704149 cm-1) @ Nuclear repulsion energy : 27.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.43 seconds Total CPU time used in HERMIT: 2.73 seconds Total wall time used in HERMIT: 1.06 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 -26.384509 -1.713452 -0.797572 Huckel EHT eigenvalues for symmetry : 2 -0.780948 Huckel EHT eigenvalues for symmetry : 3 -0.780948 Huckel EHT eigenvalues for symmetry : 5 -26.383495 -1.489650 -0.601723 Huckel EHT eigenvalues for symmetry : 6 -0.679052 Huckel EHT eigenvalues for symmetry : 7 -0.679052 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:03:04 2020 Host name : nazare065.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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.648213812 1.84D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002300 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.727883702 3.40D-01 -7.97D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001509 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.731760338 6.49D-02 -3.88D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002379 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.732125013 2.36D-02 -3.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001903 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.732154073 5.37D-03 -2.91D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002072 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.732155453 8.25D-04 -1.38D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002025 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.732155497 7.76D-05 -4.36D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002029 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.732155497 6.25D-06 -2.72D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002029 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.732155497 6.46D-07 -3.04D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.732155497147 6.46D-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 -26.44059481 -1.69802106 -0.69067129 0.45182673 0.67022347 1.47053330 1.77338962 1.99466028 2.18216474 3.92772857 4.23591959 5.07381963 5.20139232 5.24450388 6.15960287 11.03851021 11.78857191 11.79190370 11.91768455 14.14450843 14.86570162 14.88181342 15.00457427 2 B3u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962 4.45911862 5.11950754 5.29664033 11.64912170 11.87023712 14.28213809 14.87607459 15.00427625 15.13952538 31.17493138 33.75475754 3 B2u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962 4.45911862 5.11950754 5.29664033 11.64912170 11.87023712 14.28213809 14.87607459 15.00427625 15.13952538 31.17493138 33.75475754 4 B1g 1.47053330 4.23591959 5.20139232 11.78857191 11.91768455 14.88181342 15.00457427 31.20218817 5 B1u -26.44042497 -1.53570966 -0.02129679 0.52101793 0.87886569 1.68197412 2.02024030 2.30789077 3.16272101 4.71652868 5.10721412 5.33783250 5.43222026 5.56866486 7.09207860 11.20724553 11.91882713 11.92992244 12.41796705 14.60529422 14.90529860 14.94372165 6 B2g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802 5.01285137 5.24111467 5.91253658 11.89064889 12.15004742 14.33777787 14.86340463 15.17554417 15.85450194 31.51997375 34.12406833 7 B3g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802 5.01285137 5.24111467 5.91253658 11.89064889 12.15004742 14.33777787 14.86340463 15.17554417 15.85450194 31.51997375 34.12406833 8 Au 1.68197412 4.71652868 5.33783250 11.91882713 11.92992244 14.90529860 15.28770830 31.34375476 E(LUMO) : -0.02129679 au (symmetry 5) - E(HOMO) : -0.69067129 au (symmetry 1) ------------------------------------------ gap : 0.66937449 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.487 0.305 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.732155497147 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -225.732155497147 @ Final gradient norm: 0.000000645804 Date and time (Linux) : Wed Jan 22 20:03:05 2020 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0049 0.0016 -0.0863 -0.0180 0.0000 0.0821 2 F :s 0.0039 0.6648 0.1263 -0.0483 -0.0210 0.0000 0.6195 3 F :s -0.0001 0.0033 -0.0013 0.8709 0.2463 -0.0000 -0.7360 4 F :s -0.0013 0.0031 -0.0016 -0.0529 -0.0237 0.0000 0.9816 5 F :s -0.0017 -0.0207 0.0652 -3.1267 -0.5471 0.0000 0.9024 6 F :pz -0.0038 -0.0515 0.6293 0.0656 -0.2795 0.0000 -0.2456 7 F :pz 0.0019 0.0011 -0.0121 -0.1026 0.6301 -0.0000 0.1958 8 F :pz 0.0024 -0.0050 0.0329 0.5047 -2.8661 0.0000 -0.9022 9 F :pz 0.0009 0.0069 0.0052 -0.3019 1.3075 -0.0000 0.4189 10 F :dxx -0.0006 0.0015 0.0007 0.0319 0.0071 -0.0034 -0.0226 11 F :dyy -0.0006 0.0015 0.0007 0.0319 0.0071 0.0034 -0.0226 12 F :dzz -0.0001 0.0012 -0.0012 0.0310 0.0057 0.0000 -0.0304 13 F :dxx 0.0013 -0.0019 0.0006 0.0581 0.0110 -0.0284 -0.0331 14 F :dyy 0.0013 -0.0019 0.0006 0.0581 0.0110 0.0284 -0.0331 15 F :dzz -0.0008 0.0011 -0.0035 0.0662 0.0382 -0.0000 -0.0911 16 F :dxx 0.0001 0.0012 -0.0009 0.5708 0.1488 -0.3598 -0.2160 17 F :dyy 0.0001 0.0012 -0.0009 0.5708 0.1488 0.3598 -0.2160 18 F :dzz 0.0001 0.0061 -0.0194 0.5796 0.1868 -0.0000 -0.7224 19 F :fxxz -0.0001 -0.0002 0.0002 -0.0029 0.0130 -0.0012 0.0009 20 F :fyyz -0.0001 -0.0002 0.0002 -0.0029 0.0130 0.0012 0.0009 21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 0.0109 0.0000 0.0058 22 F :fxxz -0.0001 0.0007 -0.0032 -0.0557 0.2871 0.0093 0.1081 23 F :fyyz -0.0001 0.0007 -0.0032 -0.0557 0.2871 -0.0093 0.1081 24 F :fzzz -0.0001 -0.0012 0.0004 -0.0516 0.3001 0.0000 0.0788 25 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 0.0078 -0.0117 26 F :g500 -0.0003 0.0006 0.0002 0.0216 0.0069 -0.0000 -0.0233 27 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 0.0070 -0.0155 28 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 -0.0078 -0.0117 29 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 -0.0070 -0.0155 Orbital 8 9 10 11 12 13 1 F :s -0.2165 0.0074 0.1065 0.0000 -0.3668 0.0000 2 F :s -1.2415 -0.0123 0.2113 0.0000 -0.7834 0.0000 3 F :s 2.2056 0.0798 -1.5433 -0.0000 5.0158 0.0000 4 F :s -2.2839 -0.0583 2.4845 0.0000 -8.1163 -0.0000 5 F :s -3.5114 -0.0183 0.8383 0.0000 -2.6256 -0.0000 6 F :pz -0.1053 0.7294 0.2271 -0.0000 0.2697 -0.0000 7 F :pz 0.0775 1.7699 -0.5668 0.0000 -0.5461 0.0000 8 F :pz -0.2615 -7.3810 3.0321 0.0000 3.0513 -0.0000 9 F :pz 0.2244 0.8971 -0.3639 -0.0000 -0.3260 0.0000 10 F :dxx 0.0738 0.0002 -0.0591 -0.0046 0.1540 -0.0741 11 F :dyy 0.0738 0.0002 -0.0591 0.0046 0.1540 0.0741 12 F :dzz 0.0657 -0.0084 -0.0160 -0.0000 0.1562 -0.0000 13 F :dxx 0.1655 0.0008 -0.0860 -0.0044 0.3695 -0.0207 14 F :dyy 0.1655 0.0008 -0.0860 0.0044 0.3695 0.0207 15 F :dzz 0.1534 0.0349 -0.1880 0.0000 0.3890 0.0000 16 F :dxx 1.3405 0.1009 -0.3616 -0.0127 1.3167 0.2381 17 F :dyy 1.3405 0.1009 -0.3616 0.0127 1.3167 -0.2381 18 F :dzz 0.9933 -0.0820 -0.5071 -0.0000 1.2944 0.0000 19 F :fxxz -0.0014 0.0297 -0.0451 0.0353 -0.0352 -0.0017 20 F :fyyz -0.0014 0.0297 -0.0451 -0.0353 -0.0352 0.0017 21 F :fzzz -0.0008 0.0286 -0.0165 -0.0000 -0.0312 -0.0000 22 F :fxxz 0.0228 0.7829 -0.2352 -0.3590 -0.4280 0.0344 23 F :fyyz 0.0228 0.7829 -0.2352 0.3590 -0.4280 -0.0344 24 F :fzzz 0.0302 0.8181 -0.5848 -0.0000 -0.4714 0.0000 25 F :g500 0.0244 0.0008 -0.0283 -0.0032 0.0552 -0.0481 26 F :g500 0.0487 0.0015 -0.0566 -0.0000 0.1103 0.0000 27 F :g500 0.0512 -0.0007 -0.0259 0.0004 0.1115 -0.0486 28 F :g500 0.0244 0.0008 -0.0283 0.0032 0.0552 0.0481 29 F :g500 0.0512 -0.0007 -0.0259 -0.0004 0.1115 0.0486 30 F :g500 0.0257 -0.0040 0.0104 -0.0000 0.0556 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759 2 F :px -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599 3 F :px 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771 4 F :px -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763 5 F :dxz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338 6 F :dxz -0.0024 0.0006 -0.0500 0.0103 0.0021 0.0000 -0.0147 7 F :dxz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301 8 F :fxxx 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725 9 F :fxyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725 10 F :fxzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715 11 F :fxxx -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306 12 F :fxyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306 13 F :fxzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189 14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225 15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225 16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 -0.0000 -0.0188 Orbital 8 9 10 11 1 F :px 0.1372 0.2715 0.0000 5.3254 2 F :px -0.2465 -0.1699 -0.0000 -2.5372 3 F :px 1.4187 -0.3066 -0.0000 -5.8628 4 F :px -0.1643 -0.0411 -0.0000 -1.0777 5 F :dxz 0.1436 0.0336 0.0000 0.0031 6 F :dxz 0.0607 -0.1476 -0.0000 -0.0955 7 F :dxz -0.4365 0.0192 -0.0000 -0.0062 8 F :fxxx -0.0172 0.0167 -0.0000 0.0586 9 F :fxyy -0.0172 0.0167 0.0000 0.0586 10 F :fxzz -0.0151 -0.0093 0.0000 0.0007 11 F :fxxx -0.2222 0.0308 -0.0009 0.5661 12 F :fxyy -0.2222 0.0308 0.0027 0.5661 13 F :fxzz -0.2130 0.0086 0.0000 0.5897 14 F :g500 0.0896 0.1783 -0.1443 0.0042 15 F :g500 0.0896 0.1783 0.4329 0.0042 16 F :g500 0.0950 -0.2005 0.0000 0.0208 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759 2 F :py -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599 3 F :py 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771 4 F :py -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763 5 F :dyz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338 6 F :dyz -0.0024 0.0006 -0.0500 0.0103 0.0021 -0.0000 -0.0147 7 F :dyz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301 8 F :fxxy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725 9 F :fyyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725 10 F :fyzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715 11 F :fxxy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306 12 F :fyyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306 13 F :fyzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189 14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225 15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225 16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 0.0000 -0.0188 Orbital 8 9 10 11 1 F :py 0.1372 0.2715 0.0000 5.3254 2 F :py -0.2465 -0.1699 -0.0000 -2.5372 3 F :py 1.4187 -0.3066 -0.0000 -5.8628 4 F :py -0.1643 -0.0411 -0.0000 -1.0777 5 F :dyz 0.1436 0.0336 0.0000 0.0031 6 F :dyz 0.0607 -0.1476 -0.0000 -0.0955 7 F :dyz -0.4365 0.0192 -0.0000 -0.0062 8 F :fxxy -0.0172 0.0167 0.0000 0.0586 9 F :fyyy -0.0172 0.0167 -0.0000 0.0586 10 F :fyzz -0.0151 -0.0093 0.0000 0.0007 11 F :fxxy -0.2222 0.0308 0.0027 0.5661 12 F :fyyy -0.2222 0.0308 -0.0009 0.5661 13 F :fyzz -0.2130 0.0086 0.0000 0.5897 14 F :g500 0.0896 0.1783 0.4329 0.0042 15 F :g500 0.0896 0.1783 -0.1443 0.0042 16 F :g500 0.0950 -0.2005 0.0000 0.0208 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 0.0093 -0.1482 -0.0024 -0.0000 -0.1788 0.0369 2 F :dxy 0.0569 0.0087 -0.0414 0.0411 0.0000 3.9622 -0.6748 3 F :dxy 0.7196 0.0255 0.4762 -0.0143 0.0000 0.1039 -0.0378 4 F :fxyz 0.0023 -0.0705 -0.0033 0.0159 0.0000 0.1281 0.8001 5 F :fxyz -0.0187 0.7179 0.0689 0.0141 0.0000 -0.0453 -0.3286 6 F :g500 -0.0156 0.0065 -0.0962 -0.0812 -0.2041 -0.5002 0.0886 7 F :g500 -0.0156 0.0065 -0.0962 -0.0812 0.2041 -0.5002 0.0886 8 F :g500 -0.0140 -0.0008 -0.0972 0.4578 -0.0000 -0.5089 0.0740 Orbital 8 1 F :dxy -3.7855 2 F :dxy 15.3293 3 F :dxy -0.4353 6 F :g500 -1.6353 7 F :g500 -1.6353 8 F :g500 -1.6350 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0016 0.0464 0.0854 0.0000 -0.1338 2 F :s 0.0039 0.7067 -0.1618 0.0229 0.1344 0.0000 -0.8011 3 F :s -0.0001 0.0102 -0.0190 -0.4640 -1.0009 0.0000 1.3400 4 F :s -0.0015 -0.0019 0.0194 0.1705 -0.8474 -0.0000 -1.7367 5 F :s -0.0015 -0.0020 -0.1500 1.0680 6.9596 -0.0000 -1.2334 6 F :pz -0.0037 0.0668 0.7057 -0.3389 0.1285 -0.0000 -0.5408 7 F :pz 0.0020 -0.0005 0.0334 0.3929 -0.3987 0.0000 -1.0212 8 F :pz 0.0019 -0.0073 -0.1628 -1.8935 1.7645 -0.0000 4.5769 9 F :pz 0.0008 -0.0075 0.2794 1.3196 -2.4379 0.0000 -0.8804 10 F :dxx -0.0006 0.0021 -0.0015 -0.0177 -0.0301 -0.0032 0.0444 11 F :dyy -0.0006 0.0021 -0.0015 -0.0177 -0.0301 0.0032 0.0444 12 F :dzz -0.0001 0.0006 -0.0002 -0.0154 -0.0370 -0.0000 0.0401 13 F :dxx 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 -0.0351 0.0817 14 F :dyy 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 0.0351 0.0817 15 F :dzz -0.0008 0.0005 -0.0008 -0.0395 -0.0630 0.0000 0.1336 16 F :dxx 0.0001 0.0045 -0.0069 -0.2605 -0.8611 -0.3846 0.5762 17 F :dyy 0.0001 0.0045 -0.0069 -0.2605 -0.8611 0.3846 0.5762 18 F :dzz 0.0002 0.0006 0.0002 -0.3175 -0.8276 0.0000 0.9584 19 F :fxxz -0.0001 -0.0000 0.0012 0.0104 -0.0068 0.0012 -0.0242 20 F :fyyz -0.0001 -0.0000 0.0012 0.0104 -0.0068 -0.0012 -0.0242 21 F :fzzz -0.0001 0.0001 0.0017 0.0094 -0.0069 -0.0000 -0.0230 22 F :fxxz -0.0001 0.0003 0.0189 0.1942 -0.1800 -0.0080 -0.4947 23 F :fyyz -0.0001 0.0003 0.0189 0.1942 -0.1800 0.0080 -0.4947 24 F :fzzz -0.0001 0.0008 0.0193 0.1948 -0.1729 0.0000 -0.4953 25 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 0.0079 0.0188 26 F :g500 -0.0003 0.0009 -0.0008 -0.0129 -0.0196 0.0000 0.0375 27 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 0.0079 0.0256 28 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 -0.0079 0.0188 29 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 -0.0079 0.0256 30 F :g500 0.0000 0.0001 0.0001 -0.0036 -0.0145 -0.0000 0.0078 Orbital 8 9 10 11 12 1 F :s 0.1897 0.0717 0.0000 0.2728 -0.0000 2 F :s 1.0759 0.4083 0.0000 0.5499 -0.0000 3 F :s -2.1019 -1.0510 0.0000 -3.9147 0.0000 4 F :s 0.8559 1.6843 -0.0000 6.3057 -0.0000 5 F :s 7.5918 0.2836 0.0000 2.1571 -0.0000 6 F :pz -0.1714 -0.2134 -0.0000 -0.3509 -0.0000 7 F :pz -0.6046 -2.4577 0.0000 0.8144 0.0000 8 F :pz 2.5777 9.5046 -0.0000 -4.6569 -0.0000 9 F :pz -1.9481 -0.1048 0.0000 0.4744 0.0000 10 F :dxx -0.0629 -0.0285 -0.0146 -0.1315 0.0769 11 F :dyy -0.0629 -0.0285 0.0146 -0.1315 -0.0769 12 F :dzz -0.0669 -0.0187 0.0000 -0.0871 -0.0000 13 F :dxx -0.1834 -0.0491 -0.0059 -0.2887 0.0108 14 F :dyy -0.1834 -0.0491 0.0059 -0.2887 -0.0108 15 F :dzz -0.0847 -0.1347 0.0000 -0.3128 0.0000 16 F :dxx -1.6596 -0.2195 0.0256 -0.9954 -0.2755 17 F :dyy -1.6596 -0.2195 -0.0256 -0.9954 0.2755 18 F :dzz -1.0720 -1.4868 0.0000 -1.1249 0.0000 19 F :fxxz -0.0099 -0.0262 -0.0299 0.0512 -0.0064 20 F :fyyz -0.0099 -0.0262 0.0299 0.0512 0.0064 21 F :fzzz -0.0107 -0.0264 0.0000 0.0510 0.0000 22 F :fxxz -0.2753 -0.9796 0.3683 0.7117 0.0904 23 F :fyyz -0.2753 -0.9796 -0.3683 0.7117 -0.0904 24 F :fzzz -0.2574 -1.0078 0.0000 0.6786 0.0000 25 F :g500 -0.0183 -0.0175 -0.0101 -0.0517 0.0489 26 F :g500 -0.0365 -0.0350 0.0000 -0.1033 0.0000 27 F :g500 -0.0513 -0.0074 -0.0074 -0.0742 0.0524 28 F :g500 -0.0183 -0.0175 0.0101 -0.0517 -0.0489 29 F :g500 -0.0513 -0.0074 0.0074 -0.0742 -0.0524 30 F :g500 -0.0335 0.0027 -0.0000 -0.0227 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7403 -0.3067 -0.2423 -0.6330 0.0000 -0.3373 -0.5430 2 F :px -0.0030 0.5689 -0.6989 -1.6749 -0.0000 0.5197 1.4221 3 F :px -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847 4 F :px 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853 5 F :dxz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646 6 F :dxz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007 7 F :dxz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517 8 F :fxxx 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639 9 F :fxyy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639 10 F :fxzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759 11 F :fxxx 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723 12 F :fxyy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723 13 F :fxzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875 14 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395 15 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395 16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398 Orbital 8 9 10 11 1 F :px -0.0397 0.0000 0.2278 5.2915 2 F :px 0.3994 -0.0000 -0.0604 -2.4278 3 F :px -1.6975 -0.0000 -0.6021 -6.0727 4 F :px -0.0532 -0.0000 -0.0252 -1.0051 5 F :dxz -0.1347 0.0000 0.0226 -0.0144 6 F :dxz 0.0380 0.0000 -0.2782 0.1632 7 F :dxz 0.8235 -0.0000 0.1092 0.0137 8 F :fxxx 0.0044 0.0014 0.0271 0.0409 9 F :fxyy 0.0044 -0.0042 0.0271 0.0409 10 F :fxzz 0.0318 0.0000 -0.0524 0.0418 11 F :fxxx 0.3228 -0.0002 0.0729 0.5961 12 F :fxyy 0.3228 0.0007 0.0729 0.5961 13 F :fxzz -0.1909 -0.0000 0.0337 0.5904 14 F :g500 -0.0795 -0.1444 -0.1363 -0.0149 15 F :g500 -0.0795 0.4331 -0.1363 -0.0149 16 F :g500 -0.0983 -0.0000 0.2437 -0.0257 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7403 -0.3067 -0.2423 -0.6330 -0.0000 -0.3373 -0.5430 2 F :py -0.0030 0.5689 -0.6989 -1.6749 0.0000 0.5197 1.4221 3 F :py -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847 4 F :py 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853 5 F :dyz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646 6 F :dyz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007 7 F :dyz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517 8 F :fxxy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639 9 F :fyyy 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639 10 F :fyzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759 11 F :fxxy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723 12 F :fyyy 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723 13 F :fyzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875 14 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395 15 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395 16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398 Orbital 8 9 10 11 1 F :py -0.0397 0.0000 0.2278 5.2915 2 F :py 0.3994 -0.0000 -0.0604 -2.4278 3 F :py -1.6975 -0.0000 -0.6021 -6.0727 4 F :py -0.0532 -0.0000 -0.0252 -1.0051 5 F :dyz -0.1347 0.0000 0.0226 -0.0144 6 F :dyz 0.0380 0.0000 -0.2782 0.1632 7 F :dyz 0.8235 -0.0000 0.1092 0.0137 8 F :fxxy 0.0044 -0.0042 0.0271 0.0409 9 F :fyyy 0.0044 0.0014 0.0271 0.0409 10 F :fyzz 0.0318 0.0000 -0.0524 0.0418 11 F :fxxy 0.3228 0.0007 0.0729 0.5961 12 F :fyyy 0.3228 -0.0002 0.0729 0.5961 13 F :fyzz -0.1909 0.0000 0.0337 0.5904 14 F :g500 -0.0795 0.4331 -0.1363 -0.0149 15 F :g500 -0.0795 -0.1444 -0.1363 -0.0149 16 F :g500 -0.0983 -0.0000 0.2437 -0.0257 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0063 -0.0292 0.1538 -0.0000 -0.0020 -0.1881 0.0501 2 F :dxy 0.0702 -0.0118 0.0216 0.0000 -0.0526 3.9743 -0.8546 3 F :dxy 0.7693 0.0512 -0.5509 0.0000 0.0219 0.1243 -0.0561 4 F :fxyz -0.0025 -0.0597 -0.0128 -0.0000 -0.0301 -0.1614 -0.8065 5 F :fxyz 0.0159 0.7366 0.1808 0.0000 -0.0091 0.0640 0.3787 6 F :g500 -0.0158 -0.0203 0.0978 -0.2041 -0.0726 -0.5043 0.1135 7 F :g500 -0.0158 -0.0203 0.0978 0.2041 -0.0726 -0.5043 0.1135 8 F :g500 -0.0157 -0.0149 0.1047 0.0000 0.4678 -0.4996 0.0860 Orbital 8 1 F :dxy -3.7919 2 F :dxy 15.3446 3 F :dxy -0.4678 5 F :fxyz 0.0115 6 F :g500 -1.6348 7 F :g500 -1.6348 8 F :g500 -1.6363 Total CPU time used in SIRIUS : 0.53 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Wed Jan 22 20:03:05 2020 Host name : nazare065.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.3987357732193004 Iter. 1: Coupled cluster CC2 energy : -199.3986904042637320 Iter. 2: Coupled cluster CC2 energy : -199.4089774496858354 Iter. 3: Coupled cluster CC2 energy : -199.4116211242015027 Iter. 4: Coupled cluster CC2 energy : -199.4115275102591625 Iter. 5: Coupled cluster CC2 energy : -199.4115046219802707 Iter. 6: Coupled cluster CC2 energy : -199.4115200647180473 Iter. 7: Coupled cluster CC2 energy : -199.4115202024873099 Iter. 8: Coupled cluster CC2 energy : -199.4115200718786980 Iter. 9: Coupled cluster CC2 energy : -199.4115200540911417 Iter. 10: Coupled cluster CC2 energy : -199.4115200590991037 CC2 energy converged to within 0.10D-07 is -199.411520059099 Final 2-norm of the CC vector function: 5.64296718D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7321554971 Total MP2 energy: -199.3987357732 Total CC2 energy: -199.4115200591 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8465982219 23.0371094878 2 0.8540706240 23.2404438915 3 0.8720168632 23.7287859009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.564921837192799 @@ 1 2 -198.557449435120446 @@ 1 3 -198.539503195942132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7220 % Double Excitation Contribution : 8.2780 % ||T1||/||T2|| : 3.3287 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 | 82 | | -0.674430 | | 3 3 | 1 1 | 97 | | 0.674430 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.155154 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.155154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0880 % Double Excitation Contribution : 8.9120 % ||T1||/||T2|| : 3.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.511713 | | 2 2 | 1 1 | 82 | | 0.498100 | | 3 3 | 1 1 | 97 | | 0.498100 | | 6 6 | 1 1 | 168 | | -0.238821 | | 7 7 | 1 1 | 183 | | -0.238821 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.061932 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.072648 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.072648 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.138833 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.138833 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.060586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190880 Printed all double excitations greater than 0.059706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9314 % Double Excitation Contribution : 6.0686 % ||T1||/||T2|| : 3.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.787086 | | 2 2 | 1 1 | 82 | | -0.254305 | | 3 3 | 1 1 | 97 | | -0.254305 | | 6 6 | 1 1 | 168 | | 0.264192 | | 7 7 | 1 1 | 183 | | 0.264192 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.071181 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.067537 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.067537 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.077700 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.077700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049269 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8042468760 21.8846707413 2 0.8329220993 22.6649632604 3 0.8353867025 22.7320285270 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.607273183143747 @@ 1 2 -198.578597959821906 @@ 1 3 -198.576133356549292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9481 % Double Excitation Contribution (+/-): 0.8360 % / 1.2159 % ||T1||/||T2|| : 6.9091 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 | 82 | | 0.617344 | | 3 3 | 1 1 | 97 | | 0.617344 | | 5 5 | 1 2 | 140 | | 0.272225 | | 6 6 | 1 1 | 168 | | 0.247086 | | 7 7 | 1 1 | 183 | | 0.247086 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.048302 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.048302 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.061605 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.061605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0268 % Double Excitation Contribution (+/-): 1.1676 % / 1.8056 % ||T1||/||T2|| : 5.7126 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 | 82 | | 0.686460 | | 3 3 | 1 1 | 97 | | -0.686460 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.065324 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.065324 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.071983 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.071983 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.035516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5597 % Double Excitation Contribution (+/-): 0.3741 % / 1.0662 % ||T1||/||T2|| : 8.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.665580 | | 5 5 | 1 2 | 140 | | 0.692304 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024020 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.046137 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.032844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024002 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1109712205 3.0196805166 2 0.7402951413 20.1444555196 3 0.7543541845 20.5270215444 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.300548838623001 @@ 2 2 -198.671224917763737 @@ 2 3 -198.657165874613554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9142 % Double Excitation Contribution : 6.0858 % ||T1||/||T2|| : 3.9283 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 | 111 | | 0.961011 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.184703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0703 % Double Excitation Contribution : 10.9297 % ||T1||/||T2|| : 2.8547 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 | 46 | | 0.510556 | | 5 6 | 2 1 | 112 | | 0.784944 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.182783 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.181519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188754 Printed all double excitations greater than 0.066120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2780 % Double Excitation Contribution : 5.7220 % ||T1||/||T2|| : 4.0591 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 | 46 | | 0.799527 | | 5 6 | 2 1 | 112 | | -0.542912 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.049732 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.133124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194194 Printed all double excitations greater than 0.047842 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0718658029 1.9555679738 2 0.7268134215 19.7775992603 3 0.7378387997 20.0776150635 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.339654256217187 @@ 2 2 -198.684706637640318 @@ 2 3 -198.673681259404930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4084 % Double Excitation Contribution (+/-): 0.3305 % / 1.2610 % ||T1||/||T2|| : 7.8632 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 | 111 | | 0.981501 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.027868 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.077382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0145 % Double Excitation Contribution (+/-): 0.7247 % / 1.2607 % ||T1||/||T2|| : 7.0261 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 | 46 | | 0.774258 | | 5 6 | 2 1 | 112 | | -0.600643 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.056306 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.030412 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.031509 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.058872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1306 % Double Excitation Contribution (+/-): 1.9897 % / 2.8797 % ||T1||/||T2|| : 4.4200 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 | 46 | | 0.576085 | | 5 6 | 2 1 | 112 | | 0.772159 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.084737 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.088079 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.091598 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.096987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1109712205 3.0196805166 2 0.7402951413 20.1444555196 3 0.7543541845 20.5270215444 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.300548838623001 @@ 3 2 -198.671224917763737 @@ 3 3 -198.657165874613554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9142 % Double Excitation Contribution : 6.0858 % ||T1||/||T2|| : 3.9283 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 | 119 | | 0.961011 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.184703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0703 % Double Excitation Contribution : 10.9297 % ||T1||/||T2|| : 2.8547 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 | 54 | | 0.510556 | | 5 7 | 2 1 | 120 | | 0.784944 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.182783 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.181519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188754 Printed all double excitations greater than 0.066120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2780 % Double Excitation Contribution : 5.7220 % ||T1||/||T2|| : 4.0591 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 | 54 | | 0.799527 | | 5 7 | 2 1 | 120 | | -0.542912 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.049732 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.133124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194194 Printed all double excitations greater than 0.047842 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0718658029 1.9555679738 2 0.7268134215 19.7775992603 3 0.7378387997 20.0776150635 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.339654256217159 @@ 3 2 -198.684706637640318 @@ 3 3 -198.673681259404930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4084 % Double Excitation Contribution (+/-): 0.3305 % / 1.2610 % ||T1||/||T2|| : 7.8632 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 | 119 | | 0.981501 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.077382 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.027868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0145 % Double Excitation Contribution (+/-): 0.7247 % / 1.2607 % ||T1||/||T2|| : 7.0261 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 | 54 | | 0.774258 | | 5 7 | 2 1 | 120 | | -0.600643 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.056306 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.030412 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.031509 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.058872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1306 % Double Excitation Contribution (+/-): 1.9897 % / 2.8797 % ||T1||/||T2|| : 4.4200 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 | 54 | | 0.576085 | | 5 7 | 2 1 | 120 | | 0.772159 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.084737 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.088079 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.091598 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.096987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8465988725 23.0371271910 2 0.8479067703 23.0727169002 3 0.8979332893 24.4340077312 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.564921186609553 @@ 4 2 -198.563613288821813 @@ 4 3 -198.513586769757410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1586 % Double Excitation Contribution : 8.8414 % ||T1||/||T2|| : 3.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.672355 | | 3 2 | 1 1 | 25 | | 0.672355 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.154674 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.154674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4823 % Double Excitation Contribution : 8.5177 % ||T1||/||T2|| : 3.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.674265 | | 3 2 | 1 1 | 25 | | -0.674265 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.153904 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.153904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.191293 Printed all double excitations greater than 0.058370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0963 % Double Excitation Contribution : 6.9037 % ||T1||/||T2|| : 3.6722 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 | 86 | | -0.675509 | | 7 6 | 1 1 | 71 | | -0.675509 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.126301 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.126301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192973 Printed all double excitations greater than 0.052550 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8329241038 22.6650178061 2 0.8477463444 23.0683514894 3 0.8877440731 24.1567450529 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.578595955303598 @@ 4 2 -198.563773714721520 @@ 4 3 -198.523775986011657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0269 % Double Excitation Contribution (+/-): 1.1676 % / 1.8055 % ||T1||/||T2|| : 5.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686461 | | 3 2 | 1 1 | 25 | | 0.686461 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.065323 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.065323 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.071981 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.071981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2566 % Double Excitation Contribution (+/-): 1.4894 % / 2.2541 % ||T1||/||T2|| : 5.0708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.691687 | | 3 2 | 1 1 | 25 | | -0.691687 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.071919 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.071919 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.078899 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.078899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4902 % Double Excitation Contribution (+/-): 1.4314 % / 2.0784 % ||T1||/||T2|| : 5.2432 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 | 86 | | -0.689843 | | 7 6 | 1 1 | 71 | | -0.689843 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.063482 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.068771 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.063482 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.068771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037469 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4821120417 13.1189359988 2 0.7750144828 21.0892168607 3 0.8257671065 22.4702660037 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.929408017403745 @@ 5 2 -198.636505576265819 @@ 5 3 -198.585752952571198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4992 % Double Excitation Contribution : 3.5008 % ||T1||/||T2|| : 5.2502 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 | 169 | | 0.232471 | | 3 7 | 1 1 | 184 | | 0.232471 | | 5 1 | 1 3 | 57 | | 0.905980 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.071419 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.050149 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.037715 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.037715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196468 Printed all double excitations greater than 0.037421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8126 % Double Excitation Contribution : 7.1874 % ||T1||/||T2|| : 3.5935 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 | 169 | | -0.679854 | | 3 7 | 1 1 | 184 | | 0.679854 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.131263 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.131264 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.073612 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.073611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2291 % Double Excitation Contribution : 8.7709 % ||T1||/||T2|| : 3.2251 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 | 169 | | 0.590891 | | 3 7 | 1 1 | 184 | | 0.590890 | | 5 1 | 1 3 | 57 | | -0.235645 | | 5 1 | 2 3 | 58 | | -0.306192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.140007 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.140008 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.061884 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.061883 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068715 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059231 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514825283 4.1220492773 2 0.7426111387 20.2074770151 3 0.7628766088 20.7589285065 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.260037530848763 @@ 5 2 -198.668908920349679 @@ 5 3 -198.648643450310914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5132 % Double Excitation Contribution (+/-): 0.1216 % / 0.3652 % ||T1||/||T2|| : 14.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.983427 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.015132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 1.0446 % / 1.3436 % ||T1||/||T2|| : 6.3932 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 | 169 | | 0.684288 | | 3 7 | 1 1 | 184 | | 0.684313 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.062283 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.062286 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.055561 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.055564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2434 % Double Excitation Contribution (+/-): 1.0871 % / 1.6695 % ||T1||/||T2|| : 5.9394 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 | 169 | | -0.693870 | | 3 7 | 1 1 | 184 | | 0.693822 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.064929 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.064925 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.059798 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.059797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033206 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897157520 5.1624282180 2 0.6725168663 18.3001148374 3 0.8169842917 22.2312734551 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.221804307111171 @@ 6 2 -198.739003192767541 @@ 6 3 -198.594535767392927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4095 % Double Excitation Contribution : 7.5905 % ||T1||/||T2|| : 3.4892 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 | 46 | | 0.953816 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.215002 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.057121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5047 % Double Excitation Contribution : 7.4953 % ||T1||/||T2|| : 3.5131 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 | 112 | | 0.954347 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.183609 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.064023 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.062905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9225 % Double Excitation Contribution : 9.0775 % ||T1||/||T2|| : 3.1648 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 | 47 | | 0.946063 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.069379 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.205916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060258 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607632927 4.3745917240 2 0.6605564947 17.9746565708 3 0.8084184954 21.9981862817 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.250756766417965 @@ 6 2 -198.750963564359097 @@ 6 3 -198.603101563663245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1895 % Double Excitation Contribution (+/-): 0.3169 % / 1.4936 % ||T1||/||T2|| : 7.3643 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 | 46 | | 0.981060 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.088498 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1210 % Double Excitation Contribution (+/-): 1.1426 % / 1.7363 % ||T1||/||T2|| : 5.8082 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 | 112 | | 0.975108 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.090284 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.083458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution (+/-): 1.4838 % / 2.3034 % ||T1||/||T2|| : 5.0403 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 | 47 | | 0.967518 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.040968 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.099020 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.103836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897157520 5.1624282180 2 0.6725168663 18.3001148374 3 0.8169842917 22.2312734551 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.221804307111171 @@ 7 2 -198.739003192767541 @@ 7 3 -198.594535767392927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4095 % Double Excitation Contribution : 7.5905 % ||T1||/||T2|| : 3.4892 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 | 54 | | 0.953816 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.215002 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.057121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5047 % Double Excitation Contribution : 7.4953 % ||T1||/||T2|| : 3.5131 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 | 120 | | 0.954347 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.183609 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.064023 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.062905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9225 % Double Excitation Contribution : 9.0775 % ||T1||/||T2|| : 3.1648 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 | 55 | | 0.946063 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.069379 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.205916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060258 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607632927 4.3745917240 2 0.6605564947 17.9746565708 3 0.8084184954 21.9981862817 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.250756766417993 @@ 7 2 -198.750963564359097 @@ 7 3 -198.603101563663245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1895 % Double Excitation Contribution (+/-): 0.3169 % / 1.4936 % ||T1||/||T2|| : 7.3643 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 | 54 | | 0.981060 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.088498 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1210 % Double Excitation Contribution (+/-): 1.1426 % / 1.7363 % ||T1||/||T2|| : 5.8082 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 | 120 | | 0.975108 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.090284 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.083458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution (+/-): 1.4838 % / 2.3034 % ||T1||/||T2|| : 5.0403 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 | 55 | | 0.967518 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.040968 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.099020 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.103836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7750145632 21.0892190471 2 0.7764177188 21.1274008527 3 0.9683006236 26.3488002989 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.636505495916595 @@ 8 2 -198.635102340336744 @@ 8 3 -198.443219435522366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8126 % Double Excitation Contribution : 7.1874 % ||T1||/||T2|| : 3.5935 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 | 86 | | 0.679756 | | 3 6 | 1 1 | 71 | | 0.679953 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.131284 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.131243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9773 % Double Excitation Contribution : 7.0227 % ||T1||/||T2|| : 3.6386 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 | 86 | | -0.680296 | | 3 6 | 1 1 | 71 | | 0.680312 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.131334 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.131332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.192849 Printed all double excitations greater than 0.053001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4924 % Double Excitation Contribution : 8.5076 % ||T1||/||T2|| : 3.2794 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 | 40 | | -0.674591 | | 7 2 | 1 1 | 25 | | -0.674025 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.150371 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.150503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058336 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7628763990 20.7589227971 2 0.7765316308 21.1305005556 3 0.9592032506 26.1012481872 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.648643660129579 @@ 8 2 -198.634988428344997 @@ 8 3 -198.452316808512023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2434 % Double Excitation Contribution (+/-): 1.0872 % / 1.6695 % ||T1||/||T2|| : 5.9394 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 | 86 | | 0.693838 | | 3 6 | 1 1 | 71 | | 0.693855 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.064928 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.064926 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.059799 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.059797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9762 % Double Excitation Contribution (+/-): 1.1875 % / 1.8362 % ||T1||/||T2|| : 5.6632 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 | 86 | | -0.694781 | | 3 6 | 1 1 | 71 | | 0.694804 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.067061 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.067059 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.061825 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.061822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2376 % Double Excitation Contribution (+/-): 1.5236 % / 2.2388 % ||T1||/||T2|| : 5.0576 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 | 40 | | 0.692034 | | 7 2 | 1 1 | 25 | | 0.691872 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.070746 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.077683 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.070766 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.077704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038794 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4115200590991037 Iter. 1: Coupled cluster CCSD energy : -199.3796578169110489 Iter. 2: Coupled cluster CCSD energy : -199.3909783278587611 Iter. 3: Coupled cluster CCSD energy : -199.3972506994087155 Iter. 4: Coupled cluster CCSD energy : -199.3977788564358207 Iter. 5: Coupled cluster CCSD energy : -199.3979126623186460 Iter. 6: Coupled cluster CCSD energy : -199.3979276092448458 Iter. 7: Coupled cluster CCSD energy : -199.3979132188225378 Iter. 8: Coupled cluster CCSD energy : -199.3979033704050892 Iter. 9: Coupled cluster CCSD energy : -199.3979000519755971 Iter. 10: Coupled cluster CCSD energy : -199.3978995519767921 Iter. 11: Coupled cluster CCSD energy : -199.3978988823672012 Iter. 12: Coupled cluster CCSD energy : -199.3978989924893881 Iter. 13: Coupled cluster CCSD energy : -199.3978989912351096 CCSD energy converged to within 0.10D-07 is -199.397898991235 Final 2-norm of the CC vector function: 7.89751864D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7321554971 Total RSTAR energy: -199.4115200591 Total CCSD energy: -199.3978989912 +--------------------------------------------+ ! 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: 92425 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 0.3670511588 9.9879701061 2 0.3709322554 10.0935801165 3 0.7380390064 20.0830629649 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.030847832463252 @@ 1 2 -199.026966735873515 @@ 1 3 -198.659859984840523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1500 % Double Excitation Contribution : 99.8500 % ||T1||/||T2|| : 0.0388 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 | 82 | | 0.016870 | | 3 3 | 1 1 | 97 | | -0.016870 | | 6 6 | 1 1 | 168 | | -0.019000 | | 7 7 | 1 1 | 183 | | 0.019000 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.566831 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.566831 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.384843 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.384843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.007747 Printed all double excitations greater than 0.199850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2286 % Double Excitation Contribution : 99.7714 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.017182 | | 3 3 | 1 1 | 97 | | -0.017182 | | 5 5 | 1 2 | 140 | | -0.026562 | | 6 6 | 1 1 | 168 | | 0.019411 | | 7 7 | 1 1 | 183 | | 0.019411 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.559745 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.559745 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.394241 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.394241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.009562 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8856 % Double Excitation Contribution : 72.1144 % ||T1||/||T2|| : 0.6218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.142641 | | 5 5 | 1 2 | 140 | | 0.476633 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.762629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9106 Printed all single excitations greater than 0.105614 Printed all double excitations greater than 0.169840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.8084732848 21.9996771751 2 0.8259689378 22.4757581111 3 0.8490066974 23.1026474386 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.589425706473236 @@ 1 2 -198.571930053467440 @@ 1 3 -198.548892293878481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.3517 % / 1.4513 % ||T1||/||T2|| : 7.3798 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 | 82 | | 0.512641 | | 3 3 | 1 1 | 97 | | 0.512641 | | 5 5 | 1 2 | 140 | | 0.480375 | | 6 6 | 1 1 | 168 | | 0.317092 | | 7 7 | 1 1 | 183 | | 0.317092 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.041579 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050205 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0724 % Double Excitation Contribution (+/-): 0.3154 % / 1.6122 % ||T1||/||T2|| : 7.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.651799 | | 2 2 | 1 1 | 82 | | -0.240907 | | 3 3 | 1 1 | 97 | | -0.240907 | | 5 5 | 1 2 | 140 | | 0.607431 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.065566 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.048512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1576 % Double Excitation Contribution (+/-): 0.3568 % / 1.4856 % ||T1||/||T2|| : 7.2992 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 | 82 | | 0.626272 | | 3 3 | 1 1 | 97 | | -0.626272 | | 6 6 | 1 1 | 168 | | 0.307670 | | 7 7 | 1 1 | 183 | | -0.307670 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.030686 | | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.029602 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.030686 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.029602 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.056044 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.056044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027147 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1037924386 2.8243359239 2 0.7438501621 20.2411925552 3 0.7673138463 20.8796718808 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.294106552670513 @@ 2 2 -198.654048829149275 @@ 2 3 -198.630585144951453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2546 % Double Excitation Contribution : 9.7454 % ||T1||/||T2|| : 3.0432 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 | 111 | | 0.941384 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.267369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5484 % Double Excitation Contribution : 86.4516 % ||T1||/||T2|| : 0.3959 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 | 47 | | -0.135588 | | 5 6 | 1 1 | 111 | | 0.222798 | | 5 6 | 2 1 | 112 | | -0.237615 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.884107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.073616 Printed all double excitations greater than 0.185959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9540 % Double Excitation Contribution : 5.0460 % ||T1||/||T2|| : 4.3380 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 | 46 | | 0.602002 | | 5 6 | 2 1 | 112 | | -0.758381 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.083036 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.062841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044926 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.0674816883 1.8362701472 2 0.6811672782 18.5355045192 3 0.7362065923 20.0332004407 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.330417302943147 @@ 2 2 -198.716731713005743 @@ 2 3 -198.661692398945377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9353 % Double Excitation Contribution (+/-): 0.1822 % / 1.8825 % ||T1||/||T2|| : 6.8871 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 | 111 | | 0.978086 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029268 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.108110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9538 % Double Excitation Contribution (+/-): 3.3724 % / 75.6738 % ||T1||/||T2|| : 0.5149 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 | 47 | | -0.230699 | | 1 2 | 4 1 | 49 | | -0.106475 | | 5 6 | 1 1 | 111 | | 0.321289 | | 5 6 | 2 1 | 112 | | -0.133046 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.830840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.091551 Printed all double excitations greater than 0.177816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8469 % Double Excitation Contribution (+/-): 0.3446 % / 1.8085 % ||T1||/||T2|| : 6.7413 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 | 46 | | 0.689963 | | 5 6 | 2 1 | 112 | | -0.696234 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.042816 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.059045 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.034745 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.042411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1037924386 2.8243359239 2 0.7438501621 20.2411925552 3 0.7673138463 20.8796718808 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.294106552670513 @@ 3 2 -198.654048829149275 @@ 3 3 -198.630585144951482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2546 % Double Excitation Contribution : 9.7454 % ||T1||/||T2|| : 3.0432 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 | 119 | | 0.941384 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.267369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5484 % Double Excitation Contribution : 86.4516 % ||T1||/||T2|| : 0.3959 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 | 55 | | -0.135588 | | 5 7 | 1 1 | 119 | | 0.222798 | | 5 7 | 2 1 | 120 | | -0.237615 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.884107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.073616 Printed all double excitations greater than 0.185959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9540 % Double Excitation Contribution : 5.0460 % ||T1||/||T2|| : 4.3380 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 | 54 | | 0.602002 | | 5 7 | 2 1 | 120 | | -0.758381 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.083036 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.062841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044926 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.0674816883 1.8362701472 2 0.6811672782 18.5355045192 3 0.7362065923 20.0332004407 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.330417302943147 @@ 3 2 -198.716731713005771 @@ 3 3 -198.661692398945405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9353 % Double Excitation Contribution (+/-): 0.1822 % / 1.8825 % ||T1||/||T2|| : 6.8871 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 | 119 | | 0.978086 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.108110 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9538 % Double Excitation Contribution (+/-): 3.3724 % / 75.6738 % ||T1||/||T2|| : 0.5149 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 | 55 | | -0.230699 | | 1 3 | 4 1 | 57 | | -0.106475 | | 5 7 | 1 1 | 119 | | 0.321289 | | 5 7 | 2 1 | 120 | | -0.133046 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.830840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.091551 Printed all double excitations greater than 0.177816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8469 % Double Excitation Contribution (+/-): 0.3446 % / 1.8085 % ||T1||/||T2|| : 6.7413 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 | 54 | | 0.689963 | | 5 7 | 2 1 | 120 | | -0.696234 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.042816 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.059045 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.034745 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.042411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.3670519796 9.9879924406 2 0.8543076045 23.2468924586 3 0.8728694027 23.7519846829 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.030847011684386 @@ 4 2 -198.543591386769947 @@ 4 3 -198.525029588500530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0773 % Double Excitation Contribution : 99.9227 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.012112 | | 3 2 | 1 1 | 25 | | -0.012112 | | 6 7 | 1 1 | 86 | | 0.013638 | | 7 6 | 1 1 | 71 | | 0.013638 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.813977 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.552618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.005562 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4100 % Double Excitation Contribution : 71.5900 % ||T1||/||T2|| : 0.6300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.342454 | | 3 2 | 1 1 | 25 | | 0.342454 | | 6 7 | 1 1 | 86 | | 0.154356 | | 7 6 | 1 1 | 71 | | 0.154356 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.444382 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.660656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.106602 Printed all double excitations greater than 0.169222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8594 % Double Excitation Contribution : 6.1406 % ||T1||/||T2|| : 3.9096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.635123 | | 3 2 | 1 1 | 25 | | -0.635123 | | 6 7 | 1 1 | 86 | | 0.251810 | | 7 6 | 1 1 | 71 | | -0.251810 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | -0.053522 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.053522 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.117207 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.117207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049560 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.3607614502 9.8168184304 2 0.7777897120 21.1647346882 3 0.8490083110 23.1026913467 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.037137541004483 @@ 4 2 -198.620109279219463 @@ 4 3 -198.548890680284160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2922 % Double Excitation Contribution (+/-): 0.0904 % / 99.6174 % ||T1||/||T2|| : 0.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.021890 | | 3 2 | 1 1 | 25 | | 0.021890 | | 6 7 | 1 1 | 86 | | 0.027654 | | 7 6 | 1 1 | 71 | | -0.027654 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.834012 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.518343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.010812 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2019 % Double Excitation Contribution (+/-): 0.1094 % / 92.6887 % ||T1||/||T2|| : 0.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.165511 | | 3 2 | 1 1 | 25 | | 0.165511 | | 6 7 | 1 1 | 86 | | -0.087876 | | 7 6 | 1 1 | 71 | | 0.087876 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.475813 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.785344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.053673 Printed all double excitations greater than 0.192664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1576 % Double Excitation Contribution (+/-): 0.3571 % / 1.4853 % ||T1||/||T2|| : 7.2992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.626270 | | 3 2 | 1 1 | 25 | | 0.626270 | | 6 7 | 1 1 | 86 | | 0.307675 | | 7 6 | 1 1 | 71 | | 0.307675 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030710 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.029628 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030710 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.029628 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.056015 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.056015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027147 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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 0.4796571147 13.0521340374 2 0.8007151710 21.7885681596 3 0.8414155727 22.8960824297 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.918241876524576 @@ 5 2 -198.597183820281288 @@ 5 3 -198.556483418507327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2381 % Double Excitation Contribution : 5.7619 % ||T1||/||T2|| : 4.0442 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 | 169 | | 0.223572 | | 3 7 | 1 1 | 184 | | 0.223572 | | 5 1 | 1 3 | 57 | | 0.895632 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.049627 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.105859 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.052272 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.083962 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.083962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194153 Printed all double excitations greater than 0.048008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5707 % Double Excitation Contribution : 7.4293 % ||T1||/||T2|| : 3.5299 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 | 169 | | -0.673038 | | 3 7 | 1 1 | 184 | | 0.673038 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.106431 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.106431 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.061337 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061337 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.089461 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.089461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192427 Printed all double excitations greater than 0.054513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1048 % Double Excitation Contribution : 93.8952 % ||T1||/||T2|| : 0.2550 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 | 169 | | -0.174153 | | 3 7 | 1 1 | 184 | | 0.174153 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.651625 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.651625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.049416 Printed all double excitations greater than 0.193799 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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 0.1322723581 3.5993139569 2 0.3837540076 10.4424777426 3 0.3851820030 10.4813354740 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.265626633125947 @@ 5 2 -199.014144983647412 @@ 5 3 -199.012716988249593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.1101 % / 0.4068 % ||T1||/||T2|| : 13.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.982961 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003123 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.008261 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008936 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007777 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009120 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003761 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005469 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005055 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007963 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003697 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007963 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003697 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011246 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007433 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009494 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004032 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004470 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004470 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007284 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003786 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009352 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010923 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004361 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007027 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003870 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004933 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003588 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003119 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003613 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004553 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.002989 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003491 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005847 | | 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003128 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003491 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005847 | | 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003128 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003119 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003613 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004553 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.002989 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004299 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002907 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007989 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004270 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.002983 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003703 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003236 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004198 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003197 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004270 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.002983 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003703 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003236 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004198 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003197 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | 0.003001 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.003034 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003749 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003458 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003215 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003322 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004683 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003020 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004064 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004117 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005478 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003672 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (-) 33351 | -0.002926 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003374 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004318 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003937 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004773 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007609 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003322 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004683 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003020 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004064 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004117 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005478 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003672 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (-) 36306 | -0.002926 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003215 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003374 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004318 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004773 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007609 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003937 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006738 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003855 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004383 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003639 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008388 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003839 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003443 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004541 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.002938 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003283 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004552 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.002970 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006738 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003855 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004383 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003639 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008388 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003839 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003443 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004541 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.002938 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003283 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004552 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.002970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3967 % Double Excitation Contribution (+/-): 0.0859 % / 99.5174 % ||T1||/||T2|| : 0.0631 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 | 169 | | 0.037199 | | 3 7 | 1 1 | 184 | | -0.037199 | | 6 2 | 1 1 | 85 | | -0.019632 | | 7 3 | 1 1 | 100 | | 0.019632 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.695118 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.012597 Printed all double excitations greater than 0.199603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5188 % Double Excitation Contribution (+/-): 0.0838 % / 99.3975 % ||T1||/||T2|| : 0.0722 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 | 169 | | -0.038015 | | 3 7 | 1 1 | 184 | | -0.038015 | | 5 1 | 1 2 | 29 | | -0.016324 | | 5 1 | 1 3 | 57 | | -0.028748 | | 6 2 | 1 1 | 85 | | 0.019367 | | 7 3 | 1 1 | 100 | | 0.019367 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694636 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.014405 Printed all double excitations greater than 0.199481 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1700342395 4.6268670199 2 0.6773987077 18.4329564986 3 0.7031945809 19.1348979165 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.227864751733904 @@ 6 2 -198.720500283532459 @@ 6 3 -198.694704410286903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7196 % Double Excitation Contribution : 15.2804 % ||T1||/||T2|| : 2.3546 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 | 46 | | 0.912422 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.351170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.184086 Printed all double excitations greater than 0.078180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5756 % Double Excitation Contribution : 84.4244 % ||T1||/||T2|| : 0.4295 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 | 113 | | -0.147883 | | 5 2 | 1 1 | 46 | | 0.342161 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.872262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.078932 Printed all double excitations greater than 0.183766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1308 % Double Excitation Contribution : 7.8692 % ||T1||/||T2|| : 3.4217 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 | 112 | | 0.942718 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.146643 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.128252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056104 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.1511775629 4.1137507473 2 0.6024778080 16.3942551105 3 0.6859489563 18.6656205994 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.246721428360473 @@ 6 2 -198.795421183269127 @@ 6 3 -198.711950034894102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9844 % Double Excitation Contribution (+/-): 0.1493 % / 2.8663 % ||T1||/||T2|| : 5.6711 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 | 46 | | 0.973966 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5543 % Double Excitation Contribution (+/-): 2.2601 % / 67.1856 % ||T1||/||T2|| : 0.6633 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 | 113 | | -0.239479 | | 1 6 | 4 1 | 115 | | -0.111119 | | 5 2 | 1 1 | 46 | | 0.456698 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.779477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.110552 Printed all double excitations greater than 0.166668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8660 % Double Excitation Contribution (+/-): 0.4941 % / 1.6399 % ||T1||/||T2|| : 6.7720 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 | 112 | | 0.960586 | | 5 2 | 2 1 | 47 | | -0.198411 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.072759 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.042139 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.049037 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.029310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029217 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1700342395 4.6268670199 2 0.6773987077 18.4329564986 3 0.7031945809 19.1348979165 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.227864751733904 @@ 7 2 -198.720500283532488 @@ 7 3 -198.694704410286931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7196 % Double Excitation Contribution : 15.2804 % ||T1||/||T2|| : 2.3546 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 | 54 | | 0.912422 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.351170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.184086 Printed all double excitations greater than 0.078180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5756 % Double Excitation Contribution : 84.4244 % ||T1||/||T2|| : 0.4295 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 | 121 | | -0.147883 | | 5 3 | 1 1 | 54 | | 0.342161 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.872262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.078932 Printed all double excitations greater than 0.183766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1308 % Double Excitation Contribution : 7.8692 % ||T1||/||T2|| : 3.4217 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 | 120 | | 0.942718 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.146643 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.128252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056104 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.1511775629 4.1137507473 2 0.6024778080 16.3942551105 3 0.6859489563 18.6656205994 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.246721428360502 @@ 7 2 -198.795421183269127 @@ 7 3 -198.711950034894130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9844 % Double Excitation Contribution (+/-): 0.1493 % / 2.8663 % ||T1||/||T2|| : 5.6711 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 | 54 | | 0.973966 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5543 % Double Excitation Contribution (+/-): 2.2601 % / 67.1856 % ||T1||/||T2|| : 0.6633 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 | 121 | | -0.239479 | | 1 7 | 4 1 | 123 | | -0.111119 | | 5 3 | 1 1 | 54 | | 0.456698 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.779477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.110552 Printed all double excitations greater than 0.166668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8660 % Double Excitation Contribution (+/-): 0.4941 % / 1.6399 % ||T1||/||T2|| : 6.7720 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 | 120 | | 0.960586 | | 5 3 | 2 1 | 55 | | -0.198411 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.072759 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.042139 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.049037 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.029310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029217 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.3817956449 10.3891879818 2 0.8007163130 21.7885992366 3 0.8036605897 21.8687170798 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.016103346382152 @@ 8 2 -198.597182678222993 @@ 8 3 -198.594238401569015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0983 % Double Excitation Contribution : 99.9017 % ||T1||/||T2|| : 0.0314 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 | 86 | | 0.018392 | | 3 6 | 1 1 | 71 | | -0.018392 | | 6 3 | 1 1 | 40 | | -0.010005 | | 7 2 | 1 1 | 25 | | 0.010005 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.696403 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.696403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.006271 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5704 % Double Excitation Contribution : 7.4296 % ||T1||/||T2|| : 3.5298 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 | 86 | | 0.673038 | | 3 6 | 1 1 | 71 | | 0.673035 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.106431 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.106431 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.089473 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.089473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192427 Printed all double excitations greater than 0.054515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4647 % Double Excitation Contribution : 5.5353 % ||T1||/||T2|| : 4.1311 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 | 86 | | -0.679844 | | 3 6 | 1 1 | 71 | | 0.679845 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.108910 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.108910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047054 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.3837542696 10.4424848718 2 0.7545372025 20.5320017183 3 0.7858544490 21.3841873450 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.014144721652173 @@ 8 2 -198.643361788720568 @@ 8 3 -198.612044542228858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3966 % Double Excitation Contribution (+/-): 0.0858 % / 99.5175 % ||T1||/||T2|| : 0.0631 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 | 86 | | -0.037196 | | 3 6 | 1 1 | 71 | | -0.037196 | | 6 3 | 1 1 | 40 | | 0.019630 | | 7 2 | 1 1 | 25 | | 0.019630 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695118 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.012596 Printed all double excitations greater than 0.199603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5103 % Double Excitation Contribution (+/-): 0.1408 % / 83.3489 % ||T1||/||T2|| : 0.4447 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 | 86 | | 0.275629 | | 3 6 | 1 1 | 71 | | -0.275629 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.614065 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.614065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.081266 Printed all double excitations greater than 0.182745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.4499 % / 1.3559 % ||T1||/||T2|| : 7.3740 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 | 86 | | 0.687323 | | 3 6 | 1 1 | 71 | | 0.687323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.054636 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.054636 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036112 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3978989912351096 Iter. 1: Coupled cluster CC3 energy : -199.4259780266344535 Iter. 2: Coupled cluster CC3 energy : -199.4233124327850533 Iter. 3: Coupled cluster CC3 energy : -199.4259850779350245 Iter. 4: Coupled cluster CC3 energy : -199.4262914578954451 Iter. 5: Coupled cluster CC3 energy : -199.4262546831749319 Iter. 6: Coupled cluster CC3 energy : -199.4262729200476940 Iter. 7: Coupled cluster CC3 energy : -199.4262728577850794 Iter. 8: Coupled cluster CC3 energy : -199.4262634895611654 Iter. 9: Coupled cluster CC3 energy : -199.4262662763898390 Iter. 10: Coupled cluster CC3 energy : -199.4262651023279034 Iter. 11: Coupled cluster CC3 energy : -199.4262660195764738 Iter. 12: Coupled cluster CC3 energy : -199.4262660454929517 Iter. 13: Coupled cluster CC3 energy : -199.4262660757100889 Iter. 14: Coupled cluster CC3 energy : -199.4262659781112461 Iter. 15: Coupled cluster CC3 energy : -199.4262660035568047 Iter. 16: Coupled cluster CC3 energy : -199.4262660307526858 Iter. 17: Coupled cluster CC3 energy : -199.4262660383933508 CC3 energy converged to within 0.10D-07 is -199.426266038393 Final 2-norm of the CC vector function: 3.81053766D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7321554971 Total RSTAR energy: -199.3978989912 Total CC3 energy: -199.4262660384 +--------------------------------------------+ ! 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: 92425 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= 0.738039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2041631279 5.5555613137 2 0.2114790916 5.7546388134 3 0.5933322119 16.1453907825 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.222102910532982 @@ 1 2 -199.214786946812552 @@ 1 3 -198.832933826480428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0739 % Double Excitation Contribution : 99.9261 % ||T1||/||T2|| : 0.0272 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 | 82 | | 0.010381 | | 3 3 | 1 1 | 97 | | -0.010381 | | 6 6 | 1 1 | 168 | | -0.013114 | | 7 7 | 1 1 | 183 | | 0.013114 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587268 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587268 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.352401 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.352401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.005435 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1240 % Double Excitation Contribution : 99.8760 % ||T1||/||T2|| : 0.0352 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 | 82 | | -0.011143 | | 3 3 | 1 1 | 97 | | -0.011143 | | 5 5 | 1 2 | 140 | | -0.020790 | | 6 6 | 1 1 | 168 | | 0.013381 | | 7 7 | 1 1 | 183 | | 0.013381 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.570955 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.570955 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.377063 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.007043 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3129 % Double Excitation Contribution : 88.6871 % ||T1||/||T2|| : 0.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.093875 | | 1 1 | 4 3 | 58 | | 0.079610 | | 5 5 | 1 2 | 140 | | 0.299040 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.198366 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.198366 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.697980 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.338420 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.338420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.067269 Printed all double excitations greater than 0.188348 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= 0.593332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208526 5.674271 2 0.215621 5.867346 3 0.599420 16.311052 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= 0.599420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208348 5.669428 2 0.215453 5.862783 3 0.599178 16.304456 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= 0.599178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208355 5.669616 2 0.215460 5.862962 3 0.599186 16.304675 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 -198.827080224918973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0758 % Double Excitation Contribution : 99.9242 % ||T1||/||T2|| : 0.0275 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 | 82 | | 0.010588 | | 3 3 | 1 1 | 97 | | -0.010588 | | 6 6 | 1 1 | 168 | | -0.013307 | | 7 7 | 1 1 | 183 | | 0.013307 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585670 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585670 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.354714 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.354714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.005506 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1258 % Double Excitation Contribution : 99.8742 % ||T1||/||T2|| : 0.0355 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 | 82 | | -0.011337 | | 3 3 | 1 1 | 97 | | -0.011337 | | 5 5 | 1 2 | 140 | | -0.020776 | | 6 6 | 1 1 | 168 | | 0.013561 | | 7 7 | 1 1 | 183 | | 0.013561 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.569954 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.569954 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.378317 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.378317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.007095 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7702 % Double Excitation Contribution : 88.2298 % ||T1||/||T2|| : 0.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.096855 | | 1 1 | 4 3 | 58 | | 0.081394 | | 5 5 | 1 2 | 140 | | 0.304677 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.191178 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.191178 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.709449 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.326358 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.326358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.068615 Printed all double excitations greater than 0.187861 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= 0.215460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218644 5.949618 2 0.225296 6.130628 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= 0.225296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218400 5.942971 2 0.225064 6.124293 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= 0.225064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218406 5.943118 2 0.225069 6.124441 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.201196981793714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0804 % Double Excitation Contribution : 99.9196 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011058 | | 3 3 | 1 1 | 97 | | -0.011058 | | 6 6 | 1 1 | 168 | | -0.013756 | | 7 7 | 1 1 | 183 | | 0.013756 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.582370 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582370 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359412 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.359412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.005671 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1304 % Double Excitation Contribution : 99.8696 % ||T1||/||T2|| : 0.0361 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 | 82 | | -0.011782 | | 3 3 | 1 1 | 97 | | -0.011782 | | 5 5 | 1 2 | 140 | | -0.020813 | | 6 6 | 1 1 | 168 | | 0.013977 | | 7 7 | 1 1 | 183 | | 0.013977 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.567831 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.567831 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.380950 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.380950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.007223 Printed all double excitations greater than 0.199870 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218569 5.947566 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218565 5.947458 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.207700967415974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0804 % Double Excitation Contribution : 99.9196 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011058 | | 3 3 | 1 1 | 97 | | -0.011058 | | 6 6 | 1 1 | 168 | | -0.013759 | | 7 7 | 1 1 | 183 | | 0.013759 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.582352 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582352 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359434 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.359434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.005672 Printed all double excitations greater than 0.199920 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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= 0.849007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8040941974 21.8805161462 2 0.8168696246 22.2281532053 3 0.8274562354 22.5162295381 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.622171841003450 @@ 1 2 -198.609396413761630 @@ 1 3 -198.598809803004457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3655 % Double Excitation Contribution (+/-): 1.5559 % / 4.0785 % ||T1||/||T2|| : 4.0924 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 | 82 | | 0.458094 | | 3 3 | 1 1 | 97 | | 0.458094 | | 5 5 | 1 2 | 140 | | 0.591452 | | 6 6 | 1 1 | 168 | | 0.269672 | | 7 7 | 1 1 | 183 | | 0.269672 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.074766 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.074766 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.065474 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066286 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066286 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.062470 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.062470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194284 Printed all double excitations greater than 0.047474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3398 % Double Excitation Contribution (+/-): 5.5728 % / 15.0873 % ||T1||/||T2|| : 1.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.431389 | | 2 2 | 1 1 | 82 | | -0.406943 | | 3 3 | 1 1 | 97 | | -0.406943 | | 5 5 | 1 2 | 140 | | 0.379945 | | 6 6 | 1 1 | 168 | | -0.233838 | | 7 7 | 1 1 | 183 | | -0.233838 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.154114 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.176522 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.154114 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.176522 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.169047 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.169047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.178146 Printed all double excitations greater than 0.090907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3973 % Double Excitation Contribution (+/-): 5.5546 % / 13.0481 % ||T1||/||T2|| : 2.0918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.699440 | | 5 5 | 1 2 | 140 | | 0.516842 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.158560 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.138633 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.158560 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.138633 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.177662 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.177662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.180441 Printed all double excitations greater than 0.086262 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= 0.827456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804194 21.883236 2 0.817217 22.237594 3 0.827839 22.526652 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= 0.827839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804194 21.883228 2 0.817212 22.237461 3 0.827833 22.526491 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 -198.598432716390278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5821 % Double Excitation Contribution (+/-): 1.4760 % / 3.9419 % ||T1||/||T2|| : 4.1782 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 | 82 | | 0.460860 | | 3 3 | 1 1 | 97 | | 0.460860 | | 5 5 | 1 2 | 140 | | 0.587697 | | 6 6 | 1 1 | 168 | | 0.271303 | | 7 7 | 1 1 | 183 | | 0.271303 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.072149 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.072149 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064953 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066304 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066304 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.059777 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.059777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5209 % Double Excitation Contribution (+/-): 5.2308 % / 14.2483 % ||T1||/||T2|| : 2.0332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.444845 | | 2 2 | 1 1 | 82 | | -0.399644 | | 3 3 | 1 1 | 97 | | -0.399644 | | 5 5 | 1 2 | 140 | | 0.399571 | | 6 6 | 1 1 | 168 | | -0.229457 | | 7 7 | 1 1 | 183 | | -0.229457 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.148810 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.170964 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.148810 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.170964 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.163051 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.163051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.179467 Printed all double excitations greater than 0.088270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0114 % Double Excitation Contribution (+/-): 5.9823 % / 14.0063 % ||T1||/||T2|| : 2.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.698574 | | 5 5 | 1 2 | 140 | | 0.508948 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.164915 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.145361 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.164915 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.145361 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.184774 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.184774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.178898 Printed all double excitations greater than 0.089417 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= 0.817212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804239 21.884454 2 0.817378 22.241982 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= 0.817378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804239 21.884457 2 0.817377 22.241957 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.608889144233899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6812 % Double Excitation Contribution (+/-): 1.4378 % / 3.8810 % ||T1||/||T2|| : 4.2191 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 | 82 | | 0.462099 | | 3 3 | 1 1 | 97 | | 0.462099 | | 5 5 | 1 2 | 140 | | 0.585991 | | 6 6 | 1 1 | 168 | | 0.272049 | | 7 7 | 1 1 | 183 | | 0.272049 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.070863 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.070863 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064728 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066298 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066298 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.058558 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.058558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194609 Printed all double excitations greater than 0.046125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0898 % Double Excitation Contribution (+/-): 5.0720 % / 13.8383 % ||T1||/||T2|| : 2.0708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.451098 | | 2 2 | 1 1 | 82 | | -0.396036 | | 3 3 | 1 1 | 97 | | -0.396036 | | 5 5 | 1 2 | 140 | | 0.408963 | | 6 6 | 1 1 | 168 | | -0.227223 | | 7 7 | 1 1 | 183 | | -0.227223 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.146286 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.168150 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.146286 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.168150 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.160035 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.160035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.180100 Printed all double excitations greater than 0.086972 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804292 21.885888 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.621974416811156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7999 % Double Excitation Contribution (+/-): 1.3920 % / 3.8080 % ||T1||/||T2|| : 4.2697 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 | 82 | | 0.463613 | | 3 3 | 1 1 | 97 | | 0.463613 | | 5 5 | 1 2 | 140 | | 0.583921 | | 6 6 | 1 1 | 168 | | 0.272893 | | 7 7 | 1 1 | 183 | | 0.272893 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.069294 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.069294 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064459 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066290 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066290 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.057029 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.057029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.767314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0957212259 2.6047070557 2 0.5911795340 16.0868134371 3 0.7641479318 20.7935229655 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.330544812467792 @@ 2 2 -198.835086504380655 @@ 2 3 -198.662118106590441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7863 % Double Excitation Contribution : 15.2137 % ||T1||/||T2|| : 2.3607 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 | 111 | | 0.912362 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.349240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.184159 Printed all double excitations greater than 0.078010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1293 % Double Excitation Contribution : 88.8707 % ||T1||/||T2|| : 0.3539 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 | 47 | | -0.081673 | | 5 6 | 1 1 | 111 | | 0.311300 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.899205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.066721 Printed all double excitations greater than 0.188543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9911 % Double Excitation Contribution : 8.0089 % ||T1||/||T2|| : 3.3891 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 | 46 | | 0.614541 | | 5 6 | 2 1 | 112 | | -0.728207 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061186 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.100643 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.098739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191824 Printed all double excitations greater than 0.056600 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= 0.764148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095735 2.605087 2 0.591288 16.089760 3 0.764150 20.793567 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.662116486739137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7906 % Double Excitation Contribution : 15.2094 % ||T1||/||T2|| : 2.3611 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 | 111 | | 0.912386 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.349178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.184164 Printed all double excitations greater than 0.077998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1280 % Double Excitation Contribution : 88.8720 % ||T1||/||T2|| : 0.3539 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 | 47 | | -0.081690 | | 5 6 | 1 1 | 111 | | 0.311269 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.899204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.066717 Printed all double excitations greater than 0.188544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9935 % Double Excitation Contribution : 8.0065 % ||T1||/||T2|| : 3.3897 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 | 46 | | 0.614546 | | 5 6 | 2 1 | 112 | | -0.728221 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061181 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.100627 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.098728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 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= 0.591288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096498 2.625848 2 0.596952 16.243879 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= 0.596952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096475 2.625210 2 0.596776 16.239098 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= 0.596776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096475 2.625229 2 0.596781 16.239250 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.829484559643532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0201 % Double Excitation Contribution : 14.9799 % ||T1||/||T2|| : 2.3824 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 | 111 | | 0.913646 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.346141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184413 Printed all double excitations greater than 0.077408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0786 % Double Excitation Contribution : 88.9214 % ||T1||/||T2|| : 0.3530 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 | 47 | | -0.083082 | | 5 6 | 1 1 | 111 | | 0.309687 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.898940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.066569 Printed all double excitations greater than 0.188596 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098441 2.678722 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098435 2.678541 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.327831461208177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5763 % Double Excitation Contribution : 14.4237 % ||T1||/||T2|| : 2.4358 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 | 111 | | 0.916688 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.338638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185015 Printed all double excitations greater than 0.075957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.736207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0650213158 1.7693200069 2 0.5234507307 14.2438189486 3 0.7315187253 19.9056370913 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.361244722561310 @@ 2 2 -198.902815307672682 @@ 2 3 -198.694747313080455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8515 % Double Excitation Contribution (+/-): 0.1934 % / 2.9551 % ||T1||/||T2|| : 5.5463 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 | 111 | | 0.972609 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.144653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7928 % Double Excitation Contribution (+/-): 3.3869 % / 74.8203 % ||T1||/||T2|| : 0.5279 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 | 47 | | -0.143655 | | 1 2 | 4 1 | 49 | | -0.094828 | | 5 6 | 1 1 | 111 | | 0.418671 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.832007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093366 Printed all double excitations greater than 0.176870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8073 % Double Excitation Contribution (+/-): 0.4428 % / 2.7499 % ||T1||/||T2|| : 5.5065 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 | 46 | | 0.706012 | | 5 6 | 2 1 | 112 | | -0.670179 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.086498 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.052428 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.040151 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.059348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035736 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= 0.731519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065032 1.769620 2 0.523620 14.248424 3 0.731504 19.905246 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.694761702165039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8528 % Double Excitation Contribution (+/-): 0.1934 % / 2.9539 % ||T1||/||T2|| : 5.5474 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 | 111 | | 0.972617 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.144611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7915 % Double Excitation Contribution (+/-): 3.3873 % / 74.8212 % ||T1||/||T2|| : 0.5279 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 | 47 | | -0.143703 | | 1 2 | 4 1 | 49 | | -0.094850 | | 5 6 | 1 1 | 111 | | 0.418628 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.832000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093363 Printed all double excitations greater than 0.176871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8072 % Double Excitation Contribution (+/-): 0.4428 % / 2.7500 % ||T1||/||T2|| : 5.5064 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 | 46 | | 0.706012 | | 5 6 | 2 1 | 112 | | -0.670182 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.086498 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.052428 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.040149 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.059348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 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= 0.523620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065720 1.788341 2 0.530656 14.439898 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= 0.530656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065705 1.787922 2 0.530433 14.433808 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= 0.530433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065705 1.787930 2 0.530440 14.433995 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.895826475197936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.1925 % / 2.8963 % ||T1||/||T2|| : 5.6014 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 | 111 | | 0.972946 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.142919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7918 % Double Excitation Contribution (+/-): 3.3930 % / 74.8152 % ||T1||/||T2|| : 0.5279 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 | 47 | | -0.146957 | | 1 2 | 4 1 | 49 | | -0.095295 | | 5 6 | 1 1 | 111 | | 0.416720 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.831255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.093363 Printed all double excitations greater than 0.176871 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067078 1.825286 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067078 1.825274 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 -199.359188454658181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0185 % Double Excitation Contribution (+/-): 0.1911 % / 2.7905 % ||T1||/||T2|| : 5.7044 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 | 111 | | 0.973547 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.139728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.767314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0957212259 2.6047070557 2 0.5911795340 16.0868134371 3 0.7641479318 20.7935229655 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.330544812467792 @@ 3 2 -198.835086504380655 @@ 3 3 -198.662118106590441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7863 % Double Excitation Contribution : 15.2137 % ||T1||/||T2|| : 2.3607 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 | 119 | | 0.912362 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.349240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.184159 Printed all double excitations greater than 0.078010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1293 % Double Excitation Contribution : 88.8707 % ||T1||/||T2|| : 0.3539 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 | 55 | | -0.081673 | | 5 7 | 1 1 | 119 | | 0.311300 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.899205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.066721 Printed all double excitations greater than 0.188543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9911 % Double Excitation Contribution : 8.0089 % ||T1||/||T2|| : 3.3891 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 | 54 | | 0.614541 | | 5 7 | 2 1 | 120 | | -0.728207 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061186 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.100643 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.098739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191824 Printed all double excitations greater than 0.056600 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= 0.764148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095735 2.605087 2 0.591288 16.089760 3 0.764150 20.793567 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.662116486739137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7906 % Double Excitation Contribution : 15.2094 % ||T1||/||T2|| : 2.3611 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 | 119 | | 0.912386 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.349178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.184164 Printed all double excitations greater than 0.077998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1280 % Double Excitation Contribution : 88.8720 % ||T1||/||T2|| : 0.3539 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 | 55 | | -0.081690 | | 5 7 | 1 1 | 119 | | 0.311269 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.899204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.066717 Printed all double excitations greater than 0.188544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9935 % Double Excitation Contribution : 8.0065 % ||T1||/||T2|| : 3.3897 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 | 54 | | 0.614546 | | 5 7 | 2 1 | 120 | | -0.728221 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061181 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.100627 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.098728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 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= 0.591288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096498 2.625848 2 0.596952 16.243879 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= 0.596952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096475 2.625210 2 0.596776 16.239098 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= 0.596776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096475 2.625229 2 0.596781 16.239250 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.829484559643532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0201 % Double Excitation Contribution : 14.9799 % ||T1||/||T2|| : 2.3824 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 | 119 | | 0.913646 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.346141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184413 Printed all double excitations greater than 0.077408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0786 % Double Excitation Contribution : 88.9214 % ||T1||/||T2|| : 0.3530 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 | 55 | | -0.083082 | | 5 7 | 1 1 | 119 | | 0.309687 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.898940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.066569 Printed all double excitations greater than 0.188596 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098441 2.678722 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098435 2.678541 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.327831461208177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5763 % Double Excitation Contribution : 14.4237 % ||T1||/||T2|| : 2.4358 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 | 119 | | 0.916688 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.338638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185015 Printed all double excitations greater than 0.075957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.736207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0650213158 1.7693200069 2 0.5234507307 14.2438189486 3 0.7315187253 19.9056370913 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.361244722561338 @@ 3 2 -198.902815307672682 @@ 3 3 -198.694747313080455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8515 % Double Excitation Contribution (+/-): 0.1934 % / 2.9551 % ||T1||/||T2|| : 5.5463 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 | 119 | | 0.972609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.144653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7928 % Double Excitation Contribution (+/-): 3.3869 % / 74.8203 % ||T1||/||T2|| : 0.5279 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 | 55 | | -0.143655 | | 1 3 | 4 1 | 57 | | -0.094828 | | 5 7 | 1 1 | 119 | | 0.418671 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.832007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093366 Printed all double excitations greater than 0.176870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8073 % Double Excitation Contribution (+/-): 0.4428 % / 2.7499 % ||T1||/||T2|| : 5.5065 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 | 54 | | 0.706012 | | 5 7 | 2 1 | 120 | | -0.670179 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.086498 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.052428 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.040151 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.059348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035736 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= 0.731519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065032 1.769620 2 0.523620 14.248424 3 0.731504 19.905246 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.694761702165039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8528 % Double Excitation Contribution (+/-): 0.1934 % / 2.9539 % ||T1||/||T2|| : 5.5474 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 | 119 | | 0.972617 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.144611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7915 % Double Excitation Contribution (+/-): 3.3873 % / 74.8212 % ||T1||/||T2|| : 0.5279 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 | 55 | | -0.143703 | | 1 3 | 4 1 | 57 | | -0.094850 | | 5 7 | 1 1 | 119 | | 0.418628 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.832000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093363 Printed all double excitations greater than 0.176871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8072 % Double Excitation Contribution (+/-): 0.4428 % / 2.7500 % ||T1||/||T2|| : 5.5064 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 | 54 | | 0.706012 | | 5 7 | 2 1 | 120 | | -0.670182 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.086498 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.052428 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.040149 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.059348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 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= 0.523620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065720 1.788341 2 0.530656 14.439898 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= 0.530656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065705 1.787922 2 0.530433 14.433808 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= 0.530433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065705 1.787930 2 0.530440 14.433995 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.895826475197936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.1925 % / 2.8963 % ||T1||/||T2|| : 5.6014 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 | 119 | | 0.972946 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.142919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7918 % Double Excitation Contribution (+/-): 3.3930 % / 74.8152 % ||T1||/||T2|| : 0.5279 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 | 55 | | -0.146957 | | 1 3 | 4 1 | 57 | | -0.095295 | | 5 7 | 1 1 | 119 | | 0.416720 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.831255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.093363 Printed all double excitations greater than 0.176871 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067078 1.825286 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067078 1.825274 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 -199.359188454658181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0185 % Double Excitation Contribution (+/-): 0.1911 % / 2.7905 % ||T1||/||T2|| : 5.7044 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 | 119 | | 0.973547 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.139728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 0.872869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1998005345 5.4368491088 2 0.5863892599 15.9564634476 3 0.8671136021 23.5953613803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.226465503922753 @@ 4 2 -198.839876778498478 @@ 4 3 -198.559152436296273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0370 % Double Excitation Contribution : 99.9630 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007300 | | 3 2 | 1 1 | 25 | | -0.007300 | | 6 7 | 1 1 | 86 | | 0.009264 | | 7 6 | 1 1 | 71 | | 0.009264 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.845884 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.502310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003848 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1284 % Double Excitation Contribution : 99.8716 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.021390 | | 3 2 | 1 1 | 25 | | 0.021390 | | 6 7 | 1 1 | 86 | | 0.010254 | | 7 6 | 1 1 | 71 | | 0.010254 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.497271 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.839402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.007167 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5959 % Double Excitation Contribution : 13.4041 % ||T1||/||T2|| : 2.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.626812 | | 3 2 | 1 1 | 25 | | 0.626812 | | 6 7 | 1 1 | 86 | | 0.195504 | | 7 6 | 1 1 | 71 | | 0.195504 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.109253 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.109253 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.179400 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.179400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.186114 Printed all double excitations greater than 0.073223 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= 0.867114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199993 5.442090 2 0.586870 15.969548 3 0.867121 23.595560 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.559145128173157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007307 | | 3 2 | 1 1 | 25 | | -0.007307 | | 6 7 | 1 1 | 86 | | 0.009271 | | 7 6 | 1 1 | 71 | | 0.009271 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.845773 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.502487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003851 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1291 % Double Excitation Contribution : 99.8709 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.021450 | | 3 2 | 1 1 | 25 | | 0.021450 | | 6 7 | 1 1 | 86 | | 0.010287 | | 7 6 | 1 1 | 71 | | 0.010287 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.497403 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.839259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.007185 Printed all double excitations greater than 0.199871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6118 % Double Excitation Contribution : 13.3882 % ||T1||/||T2|| : 2.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.626877 | | 3 2 | 1 1 | 25 | | 0.626877 | | 6 7 | 1 1 | 86 | | 0.195499 | | 7 6 | 1 1 | 71 | | 0.195499 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.109174 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.109174 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.179263 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.179263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.186131 Printed all double excitations greater than 0.073180 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= 0.586870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208712 5.679351 2 0.607863 16.540806 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= 0.607863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208100 5.662698 2 0.606437 16.501987 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= 0.606437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208142 5.663836 2 0.606535 16.504655 Converged root to diff. -0.000098 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.819731118387949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0390 % Double Excitation Contribution : 99.9610 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007604 | | 3 2 | 1 1 | 25 | | -0.007604 | | 6 7 | 1 1 | 86 | | 0.009544 | | 7 6 | 1 1 | 71 | | 0.009544 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.841389 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.509286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.003952 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1604 % Double Excitation Contribution : 99.8396 % ||T1||/||T2|| : 0.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.023975 | | 3 2 | 1 1 | 25 | | 0.023975 | | 6 7 | 1 1 | 86 | | 0.011919 | | 7 6 | 1 1 | 71 | | 0.011919 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.502262 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.833649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.008010 Printed all double excitations greater than 0.199840 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218823 5.954472 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218559 5.947301 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218566 5.947478 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 -199.207700228977643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0415 % Double Excitation Contribution : 99.9585 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007948 | | 3 2 | 1 1 | 25 | | -0.007948 | | 6 7 | 1 1 | 86 | | 0.009886 | | 7 6 | 1 1 | 71 | | 0.009886 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.836680 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.516464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.004076 Printed all double excitations greater than 0.199958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 0.849008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1892135993 5.1487639472 2 0.5068587881 13.7923292220 3 0.8196818529 22.3046778300 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.237052439133265 @@ 4 2 -198.919407250336718 @@ 4 3 -198.606584185463703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1393 % Double Excitation Contribution (+/-): 0.0879 % / 99.7727 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.012928 | | 3 2 | 1 1 | 25 | | 0.012928 | | 6 7 | 1 1 | 86 | | 0.018574 | | 7 6 | 1 1 | 71 | | -0.018574 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.881702 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.433796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.007465 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3427 % Double Excitation Contribution (+/-): 0.0942 % / 99.5631 % ||T1||/||T2|| : 0.0586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.035446 | | 3 2 | 1 1 | 25 | | 0.035446 | | 6 7 | 1 1 | 86 | | -0.013416 | | 7 6 | 1 1 | 71 | | 0.013416 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.428782 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.875816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.011708 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0954 % Double Excitation Contribution (+/-): 30.9592 % / 68.9454 % ||T1||/||T2|| : 0.0309 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 | 86 | | -0.020437 | | 7 6 | 1 1 | 71 | | -0.020436 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | -0.381770 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.377655 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | -0.381770 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.377645 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.404468 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.404479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.006178 Printed all double excitations greater than 0.199905 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= 0.819682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190283 5.177851 2 0.509268 13.857898 3 0.820684 22.331943 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= 0.820684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190246 5.176868 2 0.509187 13.855693 3 0.820650 22.331021 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.605616093119778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1403 % Double Excitation Contribution (+/-): 0.0878 % / 99.7719 % ||T1||/||T2|| : 0.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.012995 | | 3 2 | 1 1 | 25 | | 0.012995 | | 6 7 | 1 1 | 86 | | 0.018656 | | 7 6 | 1 1 | 71 | | -0.018656 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.880900 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.435331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.007492 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3504 % Double Excitation Contribution (+/-): 0.0942 % / 99.5554 % ||T1||/||T2|| : 0.0593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.035848 | | 3 2 | 1 1 | 25 | | 0.035848 | | 6 7 | 1 1 | 86 | | -0.013702 | | 7 6 | 1 1 | 71 | | 0.013702 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.430075 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.874856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.011839 Printed all double excitations greater than 0.199649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0987 % Double Excitation Contribution (+/-): 30.9071 % / 68.9942 % ||T1||/||T2|| : 0.0314 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 | 86 | | -0.020821 | | 7 6 | 1 1 | 71 | | -0.020821 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | -0.381422 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.377938 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | -0.381422 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.377926 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.404541 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.404554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.006282 Printed all double excitations greater than 0.199901 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= 0.509187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200551 5.457258 2 0.531789 14.470702 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= 0.531789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199860 5.438478 2 0.530311 14.430506 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= 0.530311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199906 5.439711 2 0.530408 14.433148 Converged root to diff. -0.000097 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.895857599349341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1488 % Double Excitation Contribution (+/-): 0.0868 % / 99.7644 % ||T1||/||T2|| : 0.0386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013599 | | 3 2 | 1 1 | 25 | | 0.013599 | | 6 7 | 1 1 | 86 | | 0.019313 | | 7 6 | 1 1 | 71 | | -0.019313 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.873986 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.448286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.007715 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4290 % Double Excitation Contribution (+/-): 0.0940 % / 99.4770 % ||T1||/||T2|| : 0.0656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.039718 | | 3 2 | 1 1 | 25 | | 0.039718 | | 6 7 | 1 1 | 86 | | -0.016371 | | 7 6 | 1 1 | 71 | | 0.016371 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.440870 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.866471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.013100 Printed all double excitations greater than 0.199571 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209274 5.694641 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209028 5.687950 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209035 5.688126 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.217231247859019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1568 % Double Excitation Contribution (+/-): 0.0860 % / 99.7573 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014143 | | 3 2 | 1 1 | 25 | | 0.014143 | | 6 7 | 1 1 | 86 | | 0.019906 | | 7 6 | 1 1 | 71 | | -0.019906 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868325 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.458554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.007919 Printed all double excitations greater than 0.199843 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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= 0.841416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4560221342 12.4089935010 2 0.5637905165 15.3415203572 3 0.6377153999 17.3531187637 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.970243904229477 @@ 5 2 -198.862475521937853 @@ 5 3 -198.788550638478142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0933 % Double Excitation Contribution : 9.9067 % ||T1||/||T2|| : 3.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.899932 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.105830 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.165652 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.165652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.189835 Printed all double excitations greater than 0.062950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1330 % Double Excitation Contribution : 99.8670 % ||T1||/||T2|| : 0.0365 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 | 169 | | 0.021237 | | 3 7 | 1 1 | 184 | | -0.021237 | | 6 2 | 1 1 | 85 | | 0.011468 | | 7 3 | 1 1 | 100 | | -0.011468 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.689037 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.689037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.007294 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6627 % Double Excitation Contribution : 93.3373 % ||T1||/||T2|| : 0.2672 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 | | 0.144490 | | 5 1 | 1 3 | 57 | | 0.206732 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.653114 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.653114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.051625 Printed all double excitations greater than 0.193222 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= 0.637715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459712 12.509397 2 0.579836 15.778131 3 0.651326 17.723481 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= 0.651326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459488 12.503299 2 0.578839 15.751022 3 0.650480 17.700448 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= 0.650480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459501 12.503652 2 0.578902 15.752724 3 0.650533 17.701891 Converged root to diff. -0.000053 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.775733484474443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5520 % Double Excitation Contribution : 9.4480 % ||T1||/||T2|| : 3.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.900145 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.107353 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.157707 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.157707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.190318 Printed all double excitations greater than 0.061475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1611 % Double Excitation Contribution : 99.8389 % ||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 6 | 1 1 | 169 | | 0.023770 | | 3 7 | 1 1 | 184 | | -0.023770 | | 6 2 | 1 1 | 85 | | 0.012383 | | 7 3 | 1 1 | 100 | | -0.012383 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687756 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.008027 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1844 % Double Excitation Contribution : 93.8156 % ||T1||/||T2|| : 0.2567 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 | | 0.148174 | | 5 1 | 1 3 | 57 | | 0.192793 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.653856 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.653856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.049737 Printed all double excitations greater than 0.193717 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= 0.578902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460652 12.534979 2 0.584029 15.892240 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= 0.584029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460573 12.532816 2 0.583671 15.882491 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= 0.583671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460578 12.532957 2 0.583696 15.883177 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.842570002360389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6862 % Double Excitation Contribution : 9.3138 % ||T1||/||T2|| : 3.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.900161 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.107801 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.155309 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.155309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.190459 Printed all double excitations greater than 0.061037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1710 % Double Excitation Contribution : 99.8290 % ||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 6 | 1 1 | 169 | | 0.024606 | | 3 7 | 1 1 | 184 | | -0.024606 | | 6 2 | 1 1 | 85 | | 0.012683 | | 7 3 | 1 1 | 100 | | -0.012683 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687340 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.008270 Printed all double excitations greater than 0.199829 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462404 12.582654 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462380 12.582009 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.963885704050000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9001 % Double Excitation Contribution : 9.0999 % ||T1||/||T2|| : 3.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.900094 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.108491 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.151406 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.151406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.190683 Printed all double excitations greater than 0.060332 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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= 0.385182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434446246 3.9033267919 2 0.2359902398 6.4216210862 3 0.2377444989 6.4693569042 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.282821413828117 @@ 5 2 -199.190275798550715 @@ 5 3 -199.188521539464574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4042 % Double Excitation Contribution (+/-): 0.1181 % / 0.4777 % ||T1||/||T2|| : 12.9164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.982975 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003170 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009067 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009801 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008321 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009625 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003985 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005648 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005180 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008438 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003672 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008438 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003672 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011612 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007874 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010341 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004108 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005025 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005025 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007804 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004048 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010162 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011470 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004540 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007246 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004241 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005280 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003833 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003643 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004040 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005077 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003125 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003616 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006181 | | 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003201 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003616 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006181 | | 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003201 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003643 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004040 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005077 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003125 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004256 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003116 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008897 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004328 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003783 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003267 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004102 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003173 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004328 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003783 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003267 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004102 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003173 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003659 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003485 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003632 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004904 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003132 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004077 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004210 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005429 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003864 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003441 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004065 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005161 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008231 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003632 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004904 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003132 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004077 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004210 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005429 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003864 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003441 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005161 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008231 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004065 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007777 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004063 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004809 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003863 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009724 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003909 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003859 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012825 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004384 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003642 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004894 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007777 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004063 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004809 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003863 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009724 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003909 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003859 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012825 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004384 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003642 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.003088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1930 % Double Excitation Contribution (+/-): 0.0817 % / 99.7253 % ||T1||/||T2|| : 0.0440 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 | 169 | | 0.023807 | | 3 7 | 1 1 | 184 | | -0.023807 | | 6 2 | 1 1 | 85 | | -0.014665 | | 7 3 | 1 1 | 100 | | 0.014665 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.695055 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.008787 Printed all double excitations greater than 0.199807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7084 % Double Excitation Contribution (+/-): 0.0800 % / 99.2116 % ||T1||/||T2|| : 0.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.023356 | | 3 7 | 1 1 | 184 | | -0.023356 | | 5 1 | 1 3 | 57 | | -0.070396 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.693216 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.693216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.016833 Printed all double excitations greater than 0.199290 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= 0.237744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143665 3.909337 2 0.239463 6.516111 3 0.241202 6.563438 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= 0.241202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143662 3.909231 2 0.239384 6.513962 3 0.241123 6.561299 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.185142737442590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4078 % Double Excitation Contribution (+/-): 0.1179 % / 0.4743 % ||T1||/||T2|| : 12.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.982982 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009044 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009775 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008310 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009615 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003979 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005645 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005178 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008428 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008428 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011597 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007860 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010307 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004109 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005006 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005006 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007794 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004041 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010140 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011459 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004537 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007243 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004227 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005270 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003827 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003621 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004025 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005058 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003121 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003615 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006172 | | 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003615 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006172 | | 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003621 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004025 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005058 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003121 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004259 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003111 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008871 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004330 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003782 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003265 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004109 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003174 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004330 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003782 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003265 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004109 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003174 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003664 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003487 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003615 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004897 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003126 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004083 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004205 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005436 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003860 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005153 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008213 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003615 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004897 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003126 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004083 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004205 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005436 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003860 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005153 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008213 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007751 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004060 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004797 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003857 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009690 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003845 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012381 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004313 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003624 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004886 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007751 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004060 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004797 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003857 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009690 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003845 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012381 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004313 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003624 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1977 % Double Excitation Contribution (+/-): 0.0813 % / 99.7210 % ||T1||/||T2|| : 0.0445 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 | 169 | | 0.024181 | | 3 7 | 1 1 | 184 | | -0.024181 | | 6 2 | 1 1 | 85 | | -0.014822 | | 7 3 | 1 1 | 100 | | 0.014822 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.694997 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.008892 Printed all double excitations greater than 0.199802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6832 % Double Excitation Contribution (+/-): 0.0796 % / 99.2372 % ||T1||/||T2|| : 0.0829 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 | 169 | | -0.023759 | | 3 7 | 1 1 | 184 | | -0.023759 | | 5 1 | 1 3 | 57 | | -0.068265 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.693263 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.693263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.016531 Printed all double excitations greater than 0.199316 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= 0.239384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143664 3.909286 2 0.239425 6.515093 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.186840783127224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4078 % Double Excitation Contribution (+/-): 0.1179 % / 0.4743 % ||T1||/||T2|| : 12.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.982982 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009044 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009775 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008310 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009615 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003979 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005645 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005178 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008428 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008428 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011597 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007860 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010307 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004109 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005006 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005006 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007794 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004041 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010140 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011459 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004537 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007243 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004227 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005270 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003827 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003621 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004025 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005058 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003121 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003615 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006172 | | 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003615 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006172 | | 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003621 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004025 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005058 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003121 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004259 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003111 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008871 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004330 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003782 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003265 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004109 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003174 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004330 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003782 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003265 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004109 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003174 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003664 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003487 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003615 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004897 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003126 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004083 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004205 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005436 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003860 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005153 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008213 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003615 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004897 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003126 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004083 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004205 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005436 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003860 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005153 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008213 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007751 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004060 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004797 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003857 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009690 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003845 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012381 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004313 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003624 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004886 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007751 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004060 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004797 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003857 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009690 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003845 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012381 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004313 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003624 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1977 % Double Excitation Contribution (+/-): 0.0813 % / 99.7210 % ||T1||/||T2|| : 0.0445 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 | 169 | | 0.024181 | | 3 7 | 1 1 | 184 | | -0.024181 | | 6 2 | 1 1 | 85 | | -0.014822 | | 7 3 | 1 1 | 100 | | 0.014822 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.694997 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.008892 Printed all double excitations greater than 0.199802 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143799 3.912967 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143799 3.912963 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 -199.282467285048256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4090 % Double Excitation Contribution (+/-): 0.1177 % / 0.4733 % ||T1||/||T2|| : 12.9699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.982981 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009028 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009759 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008303 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009608 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003975 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005643 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005177 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008420 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008420 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011588 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007851 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010281 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004108 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004996 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004996 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007785 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004036 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010126 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011452 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004535 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007240 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004219 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005263 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003825 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003607 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004015 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005048 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003119 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003613 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006169 | | 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003613 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006169 | | 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003607 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004015 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005048 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003119 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004260 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003107 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008855 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004329 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003781 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003263 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004112 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003175 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004329 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003781 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003263 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004112 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003175 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003667 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003489 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003606 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004895 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003123 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004086 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004202 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005440 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003857 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005147 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008206 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003606 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004895 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003123 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004086 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004202 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005440 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003857 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005147 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008206 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007728 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004057 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004791 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003855 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009660 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003836 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012320 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004288 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003614 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004881 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007728 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004057 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004791 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003855 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009660 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003836 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012320 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004288 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003614 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003075 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.703195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489241552 4.0524324045 2 0.5356144826 14.5748114738 3 0.7001815788 19.0529099567 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.277341883223727 @@ 6 2 -198.890651555816987 @@ 6 3 -198.726084459621092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1329 % Double Excitation Contribution : 26.8671 % ||T1||/||T2|| : 1.6499 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 | 46 | | 0.847483 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.484122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.171036 Printed all double excitations greater than 0.103667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7271 % Double Excitation Contribution : 78.2729 % ||T1||/||T2|| : 0.5269 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 | 46 | | 0.447589 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.838117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.093225 Printed all double excitations greater than 0.176944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1211 % Double Excitation Contribution : 8.8789 % ||T1||/||T2|| : 3.2035 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 | 112 | | 0.939081 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.189025 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.071150 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059595 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= 0.700182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148946 4.053033 2 0.535708 14.577366 3 0.700181 19.052898 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.726084903795169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1423 % Double Excitation Contribution : 26.8577 % ||T1||/||T2|| : 1.6503 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 | 46 | | 0.847538 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.484023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.171047 Printed all double excitations greater than 0.103649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7224 % Double Excitation Contribution : 78.2776 % ||T1||/||T2|| : 0.5268 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 | 46 | | 0.447531 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.838138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.093215 Printed all double excitations greater than 0.176949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1243 % Double Excitation Contribution : 8.8757 % ||T1||/||T2|| : 3.2042 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 | 112 | | 0.939100 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.188984 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.071147 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 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= 0.535708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150117 4.084893 2 0.540657 14.712035 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= 0.540657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150083 4.083970 2 0.540517 14.708218 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= 0.540517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150084 4.083996 2 0.540521 14.708329 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.885744889558140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6344 % Double Excitation Contribution : 26.3656 % ||T1||/||T2|| : 1.6712 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 | 46 | | 0.850422 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.479092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.171621 Printed all double excitations greater than 0.102695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4958 % Double Excitation Contribution : 78.5042 % ||T1||/||T2|| : 0.5233 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 | 46 | | 0.444570 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.839060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.092727 Printed all double excitations greater than 0.177205 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152560 4.151362 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152544 4.150930 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.273722179679794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6333 % Double Excitation Contribution : 25.3667 % ||T1||/||T2|| : 1.7153 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 | 46 | | 0.856241 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.468902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.172781 Printed all double excitations greater than 0.100731 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.685949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1395887269 3.7984024787 2 0.4505060139 12.2588922335 3 0.6834632185 18.5979802310 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.286677311506736 @@ 6 2 -198.975760024480280 @@ 6 3 -198.742802819929807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0083 % Double Excitation Contribution (+/-): 0.1408 % / 5.8509 % ||T1||/||T2|| : 3.9610 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 | 46 | | 0.958833 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.222819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193916 Printed all double excitations greater than 0.048956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9717 % Double Excitation Contribution (+/-): 2.1621 % / 56.8662 % ||T1||/||T2|| : 0.8331 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 | 113 | | -0.146013 | | 5 2 | 1 1 | 46 | | 0.603909 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.717827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.128018 Printed all double excitations greater than 0.153660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0802 % Double Excitation Contribution (+/-): 0.6826 % / 2.2372 % ||T1||/||T2|| : 5.7662 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 | 112 | | 0.957545 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.092509 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059552 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.046570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034175 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= 0.683463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139596 3.798592 2 0.450589 12.261143 3 0.683447 18.597537 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.742819090706917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0105 % Double Excitation Contribution (+/-): 0.1408 % / 5.8487 % ||T1||/||T2|| : 3.9618 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 | 46 | | 0.958844 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.222769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193918 Printed all double excitations greater than 0.048947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9683 % Double Excitation Contribution (+/-): 2.1622 % / 56.8695 % ||T1||/||T2|| : 0.8331 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 | 113 | | -0.146015 | | 5 2 | 1 1 | 46 | | 0.603881 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.717849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.128013 Printed all double excitations greater than 0.153664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0802 % Double Excitation Contribution (+/-): 0.6826 % / 2.2372 % ||T1||/||T2|| : 5.7662 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 | 112 | | 0.957545 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.092510 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059552 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.046570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034175 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= 0.450589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140802 3.831420 2 0.458135 12.466498 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= 0.458135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140773 3.830615 2 0.457907 12.460288 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= 0.457907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140773 3.830631 2 0.457914 12.460469 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.968352209645872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2231 % Double Excitation Contribution (+/-): 0.1408 % / 5.6361 % ||T1||/||T2|| : 4.0386 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 | 46 | | 0.959988 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.218174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194137 Printed all double excitations greater than 0.048070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5186 % Double Excitation Contribution (+/-): 2.1676 % / 57.3137 % ||T1||/||T2|| : 0.8253 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 | 113 | | -0.149922 | | 5 2 | 1 1 | 46 | | 0.598742 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.720236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.127309 Printed all double excitations greater than 0.154248 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142239 3.870518 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142239 3.870520 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 -199.284027054895859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4641 % Double Excitation Contribution (+/-): 0.1410 % / 5.3949 % ||T1||/||T2|| : 4.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.961276 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.212831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047057 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.703195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489241552 4.0524324045 2 0.5356144826 14.5748114738 3 0.7001815788 19.0529099567 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.277341883223727 @@ 7 2 -198.890651555816987 @@ 7 3 -198.726084459621092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1329 % Double Excitation Contribution : 26.8671 % ||T1||/||T2|| : 1.6499 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 | 54 | | 0.847483 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.484122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.171036 Printed all double excitations greater than 0.103667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7271 % Double Excitation Contribution : 78.2729 % ||T1||/||T2|| : 0.5269 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 | 54 | | 0.447589 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.838117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.093225 Printed all double excitations greater than 0.176944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1211 % Double Excitation Contribution : 8.8789 % ||T1||/||T2|| : 3.2035 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 | 120 | | 0.939081 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.189025 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.071150 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059595 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= 0.700182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148946 4.053033 2 0.535708 14.577366 3 0.700181 19.052898 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.726084903795197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1423 % Double Excitation Contribution : 26.8577 % ||T1||/||T2|| : 1.6503 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 | 54 | | 0.847538 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.484023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.171047 Printed all double excitations greater than 0.103649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7224 % Double Excitation Contribution : 78.2776 % ||T1||/||T2|| : 0.5268 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 | 54 | | 0.447531 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.838138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.093215 Printed all double excitations greater than 0.176949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1243 % Double Excitation Contribution : 8.8757 % ||T1||/||T2|| : 3.2042 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 | 120 | | 0.939100 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.188984 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.071147 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 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= 0.535708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150117 4.084893 2 0.540657 14.712035 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= 0.540657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150083 4.083970 2 0.540517 14.708218 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= 0.540517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150084 4.083996 2 0.540521 14.708329 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.885744889558168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6344 % Double Excitation Contribution : 26.3656 % ||T1||/||T2|| : 1.6712 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 | 54 | | 0.850422 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.479092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.171621 Printed all double excitations greater than 0.102695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4958 % Double Excitation Contribution : 78.5042 % ||T1||/||T2|| : 0.5233 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 | 54 | | 0.444570 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.839060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.092727 Printed all double excitations greater than 0.177205 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152560 4.151362 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152544 4.150930 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.273722179679794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6333 % Double Excitation Contribution : 25.3667 % ||T1||/||T2|| : 1.7153 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 | 54 | | 0.856241 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.468902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.172781 Printed all double excitations greater than 0.100731 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.685949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1395887269 3.7984024787 2 0.4505060139 12.2588922335 3 0.6834632185 18.5979802310 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.286677311506736 @@ 7 2 -198.975760024480309 @@ 7 3 -198.742802819929835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0083 % Double Excitation Contribution (+/-): 0.1408 % / 5.8509 % ||T1||/||T2|| : 3.9610 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 | 54 | | 0.958833 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.222819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193916 Printed all double excitations greater than 0.048956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9717 % Double Excitation Contribution (+/-): 2.1621 % / 56.8662 % ||T1||/||T2|| : 0.8331 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 | 121 | | -0.146013 | | 5 3 | 1 1 | 54 | | 0.603909 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.717827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.128018 Printed all double excitations greater than 0.153660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0802 % Double Excitation Contribution (+/-): 0.6826 % / 2.2372 % ||T1||/||T2|| : 5.7662 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 | 120 | | 0.957545 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.092509 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059552 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.046570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034175 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= 0.683463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139596 3.798592 2 0.450589 12.261143 3 0.683447 18.597537 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.742819090706917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0105 % Double Excitation Contribution (+/-): 0.1408 % / 5.8487 % ||T1||/||T2|| : 3.9618 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 | 54 | | 0.958844 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.222769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193918 Printed all double excitations greater than 0.048947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9683 % Double Excitation Contribution (+/-): 2.1622 % / 56.8695 % ||T1||/||T2|| : 0.8331 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 | 121 | | -0.146015 | | 5 3 | 1 1 | 54 | | 0.603881 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.717849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.128013 Printed all double excitations greater than 0.153664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0802 % Double Excitation Contribution (+/-): 0.6826 % / 2.2372 % ||T1||/||T2|| : 5.7662 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 | 120 | | 0.957545 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.092510 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059552 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.046570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034175 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= 0.450589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140802 3.831420 2 0.458135 12.466498 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= 0.458135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140773 3.830615 2 0.457907 12.460288 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= 0.457907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140773 3.830631 2 0.457914 12.460469 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.968352209645900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2231 % Double Excitation Contribution (+/-): 0.1408 % / 5.6361 % ||T1||/||T2|| : 4.0386 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 | 54 | | 0.959988 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.218174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194137 Printed all double excitations greater than 0.048070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5186 % Double Excitation Contribution (+/-): 2.1676 % / 57.3137 % ||T1||/||T2|| : 0.8253 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 | 121 | | -0.149922 | | 5 3 | 1 1 | 54 | | 0.598742 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.720236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.127309 Printed all double excitations greater than 0.154248 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142239 3.870518 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142239 3.870520 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 -199.284027054895859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4641 % Double Excitation Contribution (+/-): 0.1410 % / 5.3949 % ||T1||/||T2|| : 4.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.961276 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.212831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047057 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 0.803661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228021007 6.0627535644 2 0.5669612246 15.4277997150 3 0.8001424571 21.7729838226 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.203463937711518 @@ 8 2 -198.859304813785201 @@ 8 3 -198.626123581302636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0440 % Double Excitation Contribution : 99.9560 % ||T1||/||T2|| : 0.0210 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 | 86 | | 0.011133 | | 3 6 | 1 1 | 71 | | -0.011133 | | 6 3 | 1 1 | 40 | | -0.007140 | | 7 2 | 1 1 | 25 | | 0.007140 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695991 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004194 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1384 % Double Excitation Contribution : 99.8616 % ||T1||/||T2|| : 0.0372 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 | 86 | | -0.021740 | | 3 6 | 1 1 | 71 | | -0.021740 | | 6 3 | 1 1 | 40 | | -0.011663 | | 7 2 | 1 1 | 25 | | -0.011663 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.688769 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.007441 Printed all double excitations greater than 0.199862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7448 % Double Excitation Contribution : 10.2552 % ||T1||/||T2|| : 2.9582 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 | 86 | | 0.663299 | | 3 6 | 1 1 | 71 | | 0.663300 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.138804 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.138803 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.074132 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.074132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189467 Printed all double excitations greater than 0.064048 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= 0.800142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222904 6.065529 2 0.567252 15.435709 3 0.800145 21.773053 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.626121032417757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0440 % Double Excitation Contribution : 99.9560 % ||T1||/||T2|| : 0.0210 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 | 86 | | 0.011139 | | 3 6 | 1 1 | 71 | | -0.011139 | | 6 3 | 1 1 | 40 | | -0.007146 | | 7 2 | 1 1 | 25 | | 0.007146 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695990 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004197 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1389 % Double Excitation Contribution : 99.8611 % ||T1||/||T2|| : 0.0373 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 | 86 | | -0.021787 | | 3 6 | 1 1 | 71 | | -0.021787 | | 6 3 | 1 1 | 40 | | -0.011675 | | 7 2 | 1 1 | 25 | | -0.011675 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.688751 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.007454 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7488 % Double Excitation Contribution : 10.2512 % ||T1||/||T2|| : 2.9589 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 | 86 | | 0.663316 | | 3 6 | 1 1 | 71 | | 0.663317 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.138771 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.138770 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.074115 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.074114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189472 Printed all double excitations greater than 0.064035 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= 0.567252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229301 6.239586 2 0.584839 15.914289 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= 0.584839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228839 6.227033 2 0.583614 15.880951 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= 0.583614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228872 6.227911 2 0.583700 15.883287 Converged root to diff. -0.000086 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.842565972986847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0461 % Double Excitation Contribution : 99.9539 % ||T1||/||T2|| : 0.0215 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 | 86 | | 0.011498 | | 3 6 | 1 1 | 71 | | -0.011498 | | 6 3 | 1 1 | 40 | | -0.007288 | | 7 2 | 1 1 | 25 | | 0.007288 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695887 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.004295 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1712 % Double Excitation Contribution : 99.8288 % ||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 7 | 1 1 | 86 | | -0.024625 | | 3 6 | 1 1 | 71 | | -0.024625 | | 6 3 | 1 1 | 40 | | -0.012681 | | 7 2 | 1 1 | 25 | | -0.012681 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687340 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.008275 Printed all double excitations greater than 0.199829 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237581 6.464903 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237381 6.459461 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237385 6.459586 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.188880613736131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0490 % Double Excitation Contribution : 99.9510 % ||T1||/||T2|| : 0.0221 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 | 86 | | 0.011975 | | 3 6 | 1 1 | 71 | | -0.011975 | | 6 3 | 1 1 | 40 | | -0.007488 | | 7 2 | 1 1 | 25 | | 0.007488 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695764 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004428 Printed all double excitations greater than 0.199951 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 0.785854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254670309 6.1352700040 2 0.4783416933 13.0163395987 3 0.7842367806 21.3401683496 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.200799007511080 @@ 8 2 -198.947924345141786 @@ 8 3 -198.642029257754132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1787 % Double Excitation Contribution (+/-): 0.0831 % / 99.7382 % ||T1||/||T2|| : 0.0423 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 | 86 | | -0.022599 | | 3 6 | 1 1 | 71 | | -0.022599 | | 6 3 | 1 1 | 40 | | 0.014179 | | 7 2 | 1 1 | 25 | | 0.014179 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695249 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.008454 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3126 % Double Excitation Contribution (+/-): 0.0990 % / 99.5884 % ||T1||/||T2|| : 0.0560 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 | 86 | | 0.030486 | | 3 6 | 1 1 | 71 | | -0.030486 | | 6 3 | 1 1 | 40 | | 0.018616 | | 7 2 | 1 1 | 25 | | -0.018616 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.688540 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.688540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.011183 Printed all double excitations greater than 0.199687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6194 % Double Excitation Contribution (+/-): 0.6223 % / 2.7583 % ||T1||/||T2|| : 5.3461 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 | 86 | | 0.681781 | | 3 6 | 1 1 | 71 | | 0.681776 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069196 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069197 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042961 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.050305 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042961 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.050297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196590 Printed all double excitations greater than 0.036773 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= 0.784237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225513 6.136523 2 0.478481 13.020117 3 0.784227 21.339912 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.642038683344367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1787 % Double Excitation Contribution (+/-): 0.0831 % / 99.7382 % ||T1||/||T2|| : 0.0423 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 | 86 | | -0.022605 | | 3 6 | 1 1 | 71 | | -0.022605 | | 6 3 | 1 1 | 40 | | 0.014177 | | 7 2 | 1 1 | 25 | | 0.014177 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695249 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.008455 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3128 % Double Excitation Contribution (+/-): 0.0990 % / 99.5881 % ||T1||/||T2|| : 0.0560 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 | 86 | | 0.030503 | | 3 6 | 1 1 | 71 | | -0.030503 | | 6 3 | 1 1 | 40 | | 0.018616 | | 7 2 | 1 1 | 25 | | -0.018616 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.688531 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.688531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.011186 Printed all double excitations greater than 0.199687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6194 % Double Excitation Contribution (+/-): 0.6223 % / 2.7583 % ||T1||/||T2|| : 5.3461 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 | 86 | | 0.681781 | | 3 6 | 1 1 | 71 | | 0.681776 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069196 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069197 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042961 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.050305 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042961 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.050297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196590 Printed all double excitations greater than 0.036773 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= 0.478481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233690 6.359036 2 0.501821 13.655236 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= 0.501821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233101 6.343011 2 0.500216 13.611582 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= 0.500216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233142 6.344112 2 0.500327 13.614603 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= 0.500327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233139 6.344036 2 0.500320 13.614394 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.925946249337585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1893 % Double Excitation Contribution (+/-): 0.0820 % / 99.7286 % ||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 7 | 1 1 | 86 | | -0.023509 | | 3 6 | 1 1 | 71 | | -0.023509 | | 6 3 | 1 1 | 40 | | 0.014533 | | 7 2 | 1 1 | 25 | | 0.014533 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695100 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.008703 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3928 % Double Excitation Contribution (+/-): 0.0988 % / 99.5083 % ||T1||/||T2|| : 0.0628 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 | 86 | | 0.035130 | | 3 6 | 1 1 | 71 | | -0.035130 | | 6 3 | 1 1 | 40 | | 0.020557 | | 7 2 | 1 1 | 25 | | -0.020557 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.686592 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.686592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.012535 Printed all double excitations greater than 0.199607 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239568 6.518975 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239421 6.514985 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239425 6.515076 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 -199.186841394606887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1978 % Double Excitation Contribution (+/-): 0.0813 % / 99.7208 % ||T1||/||T2|| : 0.0445 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 | 86 | | -0.024197 | | 3 6 | 1 1 | 71 | | -0.024197 | | 6 3 | 1 1 | 40 | | 0.014824 | | 7 2 | 1 1 | 25 | | 0.014824 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.694995 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.694995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.008896 Printed all double excitations greater than 0.199802 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7321554971 Total MP2 energy: -199.3987357732 Total CC2 energy: -199.4115200591 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8465982 | 23.03711 | 185806.831 | 91.72 | | ^1Ag | 2 | 0.8540706 | 23.24044 | 187446.834 | 91.09 | | ^1Ag | 3 | 0.8720169 | 23.72879 | 191385.578 | 93.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8042469 | 21.88467 | 176511.785 | 97.95 | | ^3Ag | 2 | 0.8329221 | 22.66496 | 182805.269 | 97.03 | | ^3Ag | 3 | 0.8353867 | 22.73203 | 183346.187 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1109712 | 3.01968 | 24355.367 | 93.91 | | ^1B3u | 2 | 0.7402951 | 20.14446 | 162476.002 | 89.07 | | ^1B3u | 3 | 0.7543542 | 20.52702 | 165561.605 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0718658 | 1.95557 | 15772.720 | 98.41 | | ^3B3u | 2 | 0.7268134 | 19.77760 | 159517.106 | 98.01 | | ^3B3u | 3 | 0.7378388 | 20.07762 | 161936.897 | 95.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1109712 | 3.01968 | 24355.367 | 93.91 | | ^1B2u | 2 | 0.7402951 | 20.14446 | 162476.002 | 89.07 | | ^1B2u | 3 | 0.7543542 | 20.52702 | 165561.605 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0718658 | 1.95557 | 15772.720 | 98.41 | | ^3B2u | 2 | 0.7268134 | 19.77760 | 159517.106 | 98.01 | | ^3B2u | 3 | 0.7378388 | 20.07762 | 161936.897 | 95.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8465989 | 23.03713 | 185806.974 | 91.16 | | ^1B1g | 2 | 0.8479068 | 23.07272 | 186094.024 | 91.48 | | ^1B1g | 3 | 0.8979333 | 24.43401 | 197073.576 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8329241 | 22.66502 | 182805.709 | 97.03 | | ^3B1g | 2 | 0.8477463 | 23.06835 | 186058.815 | 96.26 | | ^3B1g | 3 | 0.8877441 | 24.15675 | 194837.301 | 96.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4821120 | 13.11894 | 105811.362 | 96.50 | | ^1B1u | 2 | 0.7750145 | 21.08922 | 170096.016 | 92.81 | | ^1B1u | 3 | 0.8257671 | 22.47027 | 181234.930 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1514825 | 4.12205 | 33246.572 | 99.51 | | ^3B1u | 2 | 0.7426111 | 20.20748 | 162984.304 | 97.61 | | ^3B1u | 3 | 0.7628766 | 20.75893 | 167432.061 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1897158 | 5.16243 | 41637.794 | 92.41 | | ^1B2g | 2 | 0.6725169 | 18.30011 | 147600.390 | 92.50 | | ^1B2g | 3 | 0.8169843 | 22.23127 | 179307.325 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1607633 | 4.37459 | 35283.464 | 98.19 | | ^3B2g | 2 | 0.6605565 | 17.97466 | 144975.392 | 97.12 | | ^3B2g | 3 | 0.8084185 | 21.99819 | 177427.350 | 96.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1897158 | 5.16243 | 41637.794 | 92.41 | | ^1B3g | 2 | 0.6725169 | 18.30011 | 147600.390 | 92.50 | | ^1B3g | 3 | 0.8169843 | 22.23127 | 179307.325 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1607633 | 4.37459 | 35283.464 | 98.19 | | ^3B3g | 2 | 0.6605565 | 17.97466 | 144975.392 | 97.12 | | ^3B3g | 3 | 0.8084185 | 21.99819 | 177427.350 | 96.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7750146 | 21.08922 | 170096.034 | 92.81 | | ^1Au | 2 | 0.7764177 | 21.12740 | 170403.991 | 92.98 | | ^1Au | 3 | 0.9683006 | 26.34880 | 212517.420 | 91.49 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7628764 | 20.75892 | 167432.015 | 97.24 | | ^3Au | 2 | 0.7765316 | 21.13050 | 170428.992 | 96.98 | | ^3Au | 3 | 0.9592033 | 26.10125 | 210520.778 | 96.24 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5649218372 2 ^1Ag -198.5574494351 3 ^1Ag -198.5395031959 1 ^3Ag -198.6072731831 2 ^3Ag -198.5785979598 3 ^3Ag -198.5761333565 1 ^1B3u -199.3005488386 2 ^1B3u -198.6712249178 3 ^1B3u -198.6571658746 1 ^3B3u -199.3396542562 2 ^3B3u -198.6847066376 3 ^3B3u -198.6736812594 1 ^1B2u -199.3005488386 2 ^1B2u -198.6712249178 3 ^1B2u -198.6571658746 1 ^3B2u -199.3396542562 2 ^3B2u -198.6847066376 3 ^3B2u -198.6736812594 1 ^1B1g -198.5649211866 2 ^1B1g -198.5636132888 3 ^1B1g -198.5135867698 1 ^3B1g -198.5785959553 2 ^3B1g -198.5637737147 3 ^3B1g -198.5237759860 1 ^1B1u -198.9294080174 2 ^1B1u -198.6365055763 3 ^1B1u -198.5857529526 1 ^3B1u -199.2600375308 2 ^3B1u -198.6689089203 3 ^3B1u -198.6486434503 1 ^1B2g -199.2218043071 2 ^1B2g -198.7390031928 3 ^1B2g -198.5945357674 1 ^3B2g -199.2507567664 2 ^3B2g -198.7509635644 3 ^3B2g -198.6031015637 1 ^1B3g -199.2218043071 2 ^1B3g -198.7390031928 3 ^1B3g -198.5945357674 1 ^3B3g -199.2507567664 2 ^3B3g -198.7509635644 3 ^3B3g -198.6031015637 1 ^1Au -198.6365054959 2 ^1Au -198.6351023403 3 ^1Au -198.4432194355 1 ^3Au -198.6486436601 2 ^3Au -198.6349884283 3 ^3Au -198.4523168085 Total SCF energy: -198.7321554971 Total RSTAR energy: -199.4115200591 Total CCSD energy: -199.3978989912 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3670512 | 9.98797 | 80558.417 | 0.15 | | ^1Ag | 2 | 0.3709323 | 10.09358 | 81410.219 | 0.23 | | ^1Ag | 3 | 0.7380390 | 20.08306 | 161980.837 | 27.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8084733 | 21.99968 | 177439.375 | 98.20 | | ^3Ag | 2 | 0.8259689 | 22.47576 | 181279.226 | 98.07 | | ^3Ag | 3 | 0.8490067 | 23.10265 | 186335.430 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1037924 | 2.82434 | 22779.807 | 90.25 | | ^1B3u | 2 | 0.7438502 | 20.24119 | 163256.239 | 13.55 | | ^1B3u | 3 | 0.7673138 | 20.87967 | 168405.922 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0674817 | 1.83627 | 14810.519 | 97.94 | | ^3B3u | 2 | 0.6811673 | 18.53550 | 149498.936 | 20.95 | | ^3B3u | 3 | 0.7362066 | 20.03320 | 161578.669 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1037924 | 2.82434 | 22779.807 | 90.25 | | ^1B2u | 2 | 0.7438502 | 20.24119 | 163256.239 | 13.55 | | ^1B2u | 3 | 0.7673138 | 20.87967 | 168405.922 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0674817 | 1.83627 | 14810.519 | 97.94 | | ^3B2u | 2 | 0.6811673 | 18.53550 | 149498.936 | 20.95 | | ^3B2u | 3 | 0.7362066 | 20.03320 | 161578.669 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3670520 | 9.98799 | 80558.597 | 0.08 | | ^1B1g | 2 | 0.8543076 | 23.24689 | 187498.845 | 28.41 | | ^1B1g | 3 | 0.8728694 | 23.75198 | 191572.689 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3607615 | 9.81682 | 79177.986 | 0.29 | | ^3B1g | 2 | 0.7777897 | 21.16473 | 170705.109 | 7.20 | | ^3B1g | 3 | 0.8490083 | 23.10269 | 186335.784 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4796571 | 13.05213 | 105272.567 | 94.24 | | ^1B1u | 2 | 0.8007152 | 21.78857 | 175736.665 | 92.57 | | ^1B1u | 3 | 0.8414156 | 22.89608 | 184669.371 | 6.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1322724 | 3.59931 | 29030.427 | 99.48 | | ^3B1u | 2 | 0.3837540 | 10.44248 | 84224.269 | 0.40 | | ^3B1u | 3 | 0.3851820 | 10.48134 | 84537.677 | 0.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1700342 | 4.62687 | 37318.202 | 84.72 | | ^1B2g | 2 | 0.6773987 | 18.43296 | 148671.830 | 15.58 | | ^1B2g | 3 | 0.7031946 | 19.13490 | 154333.370 | 92.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1511776 | 4.11375 | 33179.640 | 96.98 | | ^3B2g | 2 | 0.6024778 | 16.39426 | 132228.594 | 30.55 | | ^3B2g | 3 | 0.6859490 | 18.66562 | 150548.393 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1700342 | 4.62687 | 37318.202 | 84.72 | | ^1B3g | 2 | 0.6773987 | 18.43296 | 148671.830 | 15.58 | | ^1B3g | 3 | 0.7031946 | 19.13490 | 154333.370 | 92.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1511776 | 4.11375 | 33179.640 | 96.98 | | ^3B3g | 2 | 0.6024778 | 16.39426 | 132228.594 | 30.55 | | ^3B3g | 3 | 0.6859490 | 18.66562 | 150548.393 | 97.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3817956 | 10.38919 | 83794.458 | 0.10 | | ^1Au | 2 | 0.8007163 | 21.78860 | 175736.916 | 92.57 | | ^1Au | 3 | 0.8036606 | 21.86872 | 176383.110 | 94.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3837543 | 10.44248 | 84224.326 | 0.40 | | ^3Au | 2 | 0.7545372 | 20.53200 | 165601.773 | 16.51 | | ^3Au | 3 | 0.7858544 | 21.38419 | 172475.114 | 98.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0308478325 2 ^1Ag -199.0269667359 3 ^1Ag -198.6598599848 1 ^3Ag -198.5894257065 2 ^3Ag -198.5719300535 3 ^3Ag -198.5488922939 1 ^1B3u -199.2941065527 2 ^1B3u -198.6540488291 3 ^1B3u -198.6305851450 1 ^3B3u -199.3304173029 2 ^3B3u -198.7167317130 3 ^3B3u -198.6616923989 1 ^1B2u -199.2941065527 2 ^1B2u -198.6540488291 3 ^1B2u -198.6305851450 1 ^3B2u -199.3304173029 2 ^3B2u -198.7167317130 3 ^3B2u -198.6616923989 1 ^1B1g -199.0308470117 2 ^1B1g -198.5435913868 3 ^1B1g -198.5250295885 1 ^3B1g -199.0371375410 2 ^3B1g -198.6201092792 3 ^3B1g -198.5488906803 1 ^1B1u -198.9182418765 2 ^1B1u -198.5971838203 3 ^1B1u -198.5564834185 1 ^3B1u -199.2656266331 2 ^3B1u -199.0141449836 3 ^3B1u -199.0127169882 1 ^1B2g -199.2278647517 2 ^1B2g -198.7205002835 3 ^1B2g -198.6947044103 1 ^3B2g -199.2467214284 2 ^3B2g -198.7954211833 3 ^3B2g -198.7119500349 1 ^1B3g -199.2278647517 2 ^1B3g -198.7205002835 3 ^1B3g -198.6947044103 1 ^3B3g -199.2467214284 2 ^3B3g -198.7954211833 3 ^3B3g -198.7119500349 1 ^1Au -199.0161033464 2 ^1Au -198.5971826782 3 ^1Au -198.5942384016 1 ^3Au -199.0141447217 2 ^3Au -198.6433617887 3 ^3Au -198.6120445422 Total SCF energy: -198.7321554971 Total RSTAR energy: -199.3978989912 Total CC3 energy: -199.4262660384 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2185651 | 5.94746 | 47969.488 | 0.08 | | ^1Ag | 2 | 0.2250691 | 6.12444 | 49396.948 | 0.13 | | ^1Ag | 3 | 0.5991858 | 16.30468 | 131506.084 | 11.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8042916 | 21.88589 | 176521.606 | 94.80 | | ^3Ag | 2 | 0.8173769 | 22.24196 | 179393.491 | 81.09 | | ^3Ag | 3 | 0.8278333 | 22.52649 | 181688.412 | 80.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0984346 | 2.67854 | 21603.892 | 85.58 | | ^1B3u | 2 | 0.5967815 | 16.23925 | 130978.394 | 11.08 | | ^1B3u | 3 | 0.7641496 | 20.79357 | 167711.440 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0670776 | 1.82527 | 14721.828 | 97.02 | | ^3B3u | 2 | 0.5304396 | 14.43399 | 116418.027 | 21.79 | | ^3B3u | 3 | 0.7315043 | 19.90525 | 160546.643 | 96.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0984346 | 2.67854 | 21603.892 | 85.58 | | ^1B2u | 2 | 0.5967815 | 16.23925 | 130978.394 | 11.08 | | ^1B2u | 3 | 0.7641496 | 20.79357 | 167711.440 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0670776 | 1.82527 | 14721.828 | 97.02 | | ^3B2u | 2 | 0.5304396 | 14.43399 | 116418.027 | 21.79 | | ^3B2u | 3 | 0.7315043 | 19.90525 | 160546.643 | 96.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2185658 | 5.94748 | 47969.650 | 0.04 | | ^1B1g | 2 | 0.6065349 | 16.50465 | 133119.027 | 0.16 | | ^1B1g | 3 | 0.8671209 | 23.59556 | 190311.040 | 86.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2090348 | 5.68813 | 45877.833 | 0.16 | | ^3B1g | 2 | 0.5304084 | 14.43315 | 116411.196 | 0.43 | | ^3B1g | 3 | 0.8206499 | 22.33102 | 180111.843 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4623803 | 12.58201 | 101480.752 | 90.90 | | ^1B1u | 2 | 0.5836960 | 15.88318 | 128106.471 | 0.17 | | ^1B1u | 3 | 0.6505326 | 17.70189 | 142775.391 | 6.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1437988 | 3.91296 | 31560.178 | 99.41 | | ^3B1u | 2 | 0.2394253 | 6.51509 | 52547.769 | 0.20 | | ^3B1u | 3 | 0.2411233 | 6.56130 | 52920.447 | 0.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1525439 | 4.15093 | 33479.507 | 74.63 | | ^1B2g | 2 | 0.5405211 | 14.70833 | 118630.679 | 21.50 | | ^1B2g | 3 | 0.7001811 | 19.05290 | 153671.995 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1422390 | 3.87052 | 31217.848 | 94.46 | | ^3B2g | 2 | 0.4579138 | 12.46047 | 100500.468 | 40.52 | | ^3B2g | 3 | 0.6834469 | 18.59754 | 149999.266 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1525439 | 4.15093 | 33479.507 | 74.63 | | ^1B3g | 2 | 0.5405211 | 14.70833 | 118630.679 | 21.50 | | ^1B3g | 3 | 0.7001811 | 19.05290 | 153671.995 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1422390 | 3.87052 | 31217.848 | 94.46 | | ^3B3g | 2 | 0.4579138 | 12.46047 | 100500.468 | 40.52 | | ^3B3g | 3 | 0.6834469 | 18.59754 | 149999.266 | 97.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2373854 | 6.45959 | 52100.078 | 0.05 | | ^1Au | 2 | 0.5837001 | 15.88329 | 128107.356 | 0.17 | | ^1Au | 3 | 0.8001450 | 21.77305 | 175611.529 | 89.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2394246 | 6.51508 | 52547.635 | 0.20 | | ^3Au | 2 | 0.5003198 | 13.61439 | 109807.500 | 0.39 | | ^3Au | 3 | 0.7842274 | 21.33991 | 172118.008 | 96.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2077009674 2 ^1Ag -199.2011969818 3 ^1Ag -198.8270802249 1 ^3Ag -198.6219744168 2 ^3Ag -198.6088891442 3 ^3Ag -198.5984327164 1 ^1B3u -199.3278314612 2 ^1B3u -198.8294845596 3 ^1B3u -198.6621164867 1 ^3B3u -199.3591884547 2 ^3B3u -198.8958264752 3 ^3B3u -198.6947617022 1 ^1B2u -199.3278314612 2 ^1B2u -198.8294845596 3 ^1B2u -198.6621164867 1 ^3B2u -199.3591884547 2 ^3B2u -198.8958264752 3 ^3B2u -198.6947617022 1 ^1B1g -199.2077002290 2 ^1B1g -198.8197311184 3 ^1B1g -198.5591451282 1 ^3B1g -199.2172312479 2 ^3B1g -198.8958575993 3 ^3B1g -198.6056160931 1 ^1B1u -198.9638857040 2 ^1B1u -198.8425700024 3 ^1B1u -198.7757334845 1 ^3B1u -199.2824672850 2 ^3B1u -199.1868407831 3 ^3B1u -199.1851427374 1 ^1B2g -199.2737221797 2 ^1B2g -198.8857448896 3 ^1B2g -198.7260849038 1 ^3B2g -199.2840270549 2 ^3B2g -198.9683522096 3 ^3B2g -198.7428190907 1 ^1B3g -199.2737221797 2 ^1B3g -198.8857448896 3 ^1B3g -198.7260849038 1 ^3B3g -199.2840270549 2 ^3B3g -198.9683522096 3 ^3B3g -198.7428190907 1 ^1Au -199.1888806137 2 ^1Au -198.8425659730 3 ^1Au -198.6261210324 1 ^3Au -199.1868413946 2 ^3Au -198.9259462493 3 ^3Au -198.6420386833 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 191621.786 48605.078 Date and time (Linux) : Thu Jan 23 09:33:10 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 53 hours 13 minutes 45 seconds Total wall time used in DALTON: 13 hours 30 minutes 7 seconds Date and time (Linux) : Thu Jan 23 09:33:10 2020 Host name : nazare065.cluster