************************************************************************ *************** 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 20:06:08 2020 Host name : nazare085.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.391745 0.000000 1.000000 0.000000 IC 19.391745 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26061.55 MHz ( 0.869320 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 2.20 seconds Total CPU time used in HERMIT: 2.35 seconds Total wall time used in HERMIT: 0.80 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 -26.385499 -1.779386 -0.793208 Huckel EHT eigenvalues for symmetry : 2 -0.798092 Huckel EHT eigenvalues for symmetry : 3 -0.798092 Huckel EHT eigenvalues for symmetry : 5 -26.385199 -1.458405 -0.568703 Huckel EHT eigenvalues for symmetry : 6 -0.661908 Huckel EHT eigenvalues for symmetry : 7 -0.661908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -198.644451870 2.15D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001709 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.759497239 4.36D-01 -1.15D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999968 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.765537849 8.74D-02 -6.04D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001674 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.766136752 3.24D-02 -5.99D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000910 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.766188467 6.80D-03 -5.17D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001167 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.766190754 7.88D-04 -2.29D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001115 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.766190796 8.17D-05 -4.25D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001118 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.766190797 8.78D-06 -4.55D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001117 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.766190797 8.26D-07 -7.39D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.766190796802 8.26D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.42935165 -1.75617438 -0.74484598 0.45466481 0.65837485 1.43650930 1.93499264 1.99199858 2.27445684 4.00973612 4.13282117 5.07880152 5.20339896 5.29546335 6.41695953 11.13962219 11.62549239 11.62679837 11.91403510 14.29516963 14.69971196 14.89412756 14.98643438 2 B3u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340 4.41668967 5.11655283 5.39917725 11.38523233 11.82981048 14.28688435 14.80932546 15.12366513 15.28633982 31.29614106 33.82451888 3 B2u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340 4.41668967 5.11655283 5.39917725 11.38523233 11.82981048 14.28688435 14.80932546 15.12366513 15.28633982 31.29614106 33.82451888 4 B1g 1.43650930 4.13282117 5.20339896 11.62549239 11.91403510 14.89412756 14.98643438 31.19510557 5 B1u -26.42911475 -1.50153724 0.07467061 0.53054810 0.90083909 1.72372208 2.01791540 2.34105235 3.37462030 4.88908382 5.09480579 5.38196215 5.39126585 6.07527153 7.50326836 11.29522066 11.92100998 12.13474554 12.79958898 14.49014325 14.90753776 15.42227976 6 B2g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461 5.21535081 5.29845959 6.14150083 11.92733036 12.65526654 14.38941038 14.90659581 15.19954726 16.21955440 31.53577390 34.17303447 7 B3g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461 5.21535081 5.29845959 6.14150083 11.92733036 12.65526654 14.38941038 14.90659581 15.19954726 16.21955440 31.53577390 34.17303447 8 Au 1.72372208 4.88908382 5.38196215 11.92100998 12.13474554 14.90753776 15.42227976 31.36817394 E(LUMO) : 0.07467061 au (symmetry 5) - E(HOMO) : -0.66937774 au (symmetry 7) ------------------------------------------ gap : 0.74404835 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.574 0.355 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.766190796802 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -228.766190796802 @ Final gradient norm: 0.000000826177 Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.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 -0.0058 0.0029 0.0874 -0.0223 -0.0000 0.1370 2 F :s 0.0042 0.6505 0.1616 0.0568 -0.0454 -0.0000 0.9164 3 F :s -0.0001 0.0017 -0.0053 -0.8673 0.2358 -0.0000 -1.3160 4 F :s -0.0014 0.0049 -0.0048 0.0440 0.0189 0.0000 1.7100 5 F :s -0.0018 -0.0304 0.1003 3.1051 -0.5251 0.0000 1.7349 6 F :pz -0.0047 -0.0817 0.6352 -0.0872 -0.2437 0.0000 0.0443 7 F :pz 0.0023 -0.0035 -0.0078 0.1085 0.6072 -0.0000 0.6079 8 F :pz 0.0029 0.0039 0.0240 -0.5416 -2.7452 0.0000 -2.7812 9 F :pz 0.0011 0.0123 -0.0119 0.3030 1.3440 -0.0000 0.6196 10 F :dxx -0.0006 0.0013 0.0008 -0.0317 0.0067 -0.0036 -0.0423 11 F :dyy -0.0006 0.0013 0.0008 -0.0317 0.0067 0.0036 -0.0423 12 F :dzz -0.0001 0.0018 -0.0023 -0.0323 0.0108 0.0000 -0.0444 13 F :dxx 0.0013 -0.0019 0.0001 -0.0593 0.0161 -0.0272 -0.0728 14 F :dyy 0.0013 -0.0019 0.0001 -0.0593 0.0161 0.0272 -0.0728 15 F :dzz -0.0008 0.0006 -0.0026 -0.0607 0.0151 -0.0000 -0.1445 16 F :dxx 0.0001 0.0007 -0.0036 -0.5710 0.1563 -0.3511 -0.5331 17 F :dyy 0.0001 0.0007 -0.0036 -0.5710 0.1563 0.3511 -0.5331 18 F :dzz 0.0001 0.0072 -0.0225 -0.5765 0.1723 -0.0000 -0.9922 19 F :fxxz -0.0001 0.0000 -0.0001 0.0031 0.0128 -0.0009 0.0113 20 F :fyyz -0.0001 0.0000 -0.0001 0.0031 0.0128 0.0009 0.0113 21 F :fzzz -0.0001 -0.0002 0.0007 0.0031 0.0121 -0.0000 0.0147 22 F :fxxz -0.0001 -0.0002 -0.0026 0.0572 0.2823 0.0096 0.3032 23 F :fyyz -0.0001 -0.0002 -0.0026 0.0572 0.2823 -0.0096 0.3032 24 F :fzzz -0.0002 -0.0026 0.0014 0.0563 0.2847 -0.0000 0.2781 25 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 0.0074 -0.0187 26 F :g500 -0.0003 0.0004 0.0002 -0.0213 0.0055 -0.0000 -0.0374 27 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 0.0068 -0.0269 28 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 -0.0074 -0.0187 29 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 -0.0068 -0.0269 30 F :g500 0.0000 0.0006 -0.0007 -0.0105 0.0034 0.0000 -0.0078 Orbital 8 9 10 11 12 13 1 F :s -0.1925 0.0094 0.0743 0.0000 -0.3745 -0.0000 2 F :s -1.0550 0.1333 0.0183 0.0000 -0.8211 -0.0000 3 F :s 1.9185 -0.1521 -1.3254 0.0000 5.0042 0.0000 4 F :s -1.8423 0.3349 2.3142 -0.0000 -8.0936 -0.0000 5 F :s -3.1804 -0.0857 0.5534 -0.0000 -2.6169 -0.0000 6 F :pz -0.0298 -0.7409 0.4642 0.0000 0.2997 0.0000 7 F :pz 0.4274 -1.6821 -0.5526 0.0000 -0.5612 -0.0000 8 F :pz -1.7632 6.8082 2.2946 -0.0000 3.0525 -0.0000 9 F :pz 0.5518 -0.6971 -0.2843 -0.0000 -0.3262 -0.0000 10 F :dxx 0.0649 -0.0023 -0.0558 -0.0025 0.1541 0.0738 11 F :dyy 0.0649 -0.0023 -0.0558 0.0025 0.1541 -0.0738 12 F :dzz 0.0623 -0.0022 0.0118 0.0000 0.1643 0.0000 13 F :dxx 0.1603 -0.0053 -0.0720 -0.0063 0.3764 0.0222 14 F :dyy 0.1603 -0.0053 -0.0720 0.0063 0.3764 -0.0222 15 F :dzz 0.0847 -0.0219 -0.1814 -0.0000 0.3584 -0.0000 16 F :dxx 1.2559 -0.0211 -0.2146 -0.0334 1.3167 -0.2344 17 F :dyy 1.2559 -0.0211 -0.2146 0.0334 1.3167 0.2344 18 F :dzz 0.7510 -0.1226 -0.4861 -0.0000 1.2991 0.0000 19 F :fxxz 0.0053 -0.0286 -0.0273 0.0344 -0.0336 0.0011 20 F :fyyz 0.0053 -0.0286 -0.0273 -0.0344 -0.0336 -0.0011 21 F :fzzz 0.0087 -0.0284 -0.0134 -0.0000 -0.0296 -0.0000 22 F :fxxz 0.1931 -0.7359 -0.2179 -0.3502 -0.4316 -0.0250 23 F :fyyz 0.1931 -0.7359 -0.2179 0.3502 -0.4316 0.0250 24 F :fzzz 0.1848 -0.7719 -0.4776 0.0000 -0.4758 0.0000 25 F :g500 0.0195 -0.0032 -0.0290 -0.0014 0.0544 0.0478 26 F :g500 0.0390 -0.0063 -0.0581 -0.0000 0.1088 -0.0000 27 F :g500 0.0453 0.0027 -0.0064 0.0041 0.1129 0.0495 28 F :g500 0.0195 -0.0032 -0.0290 0.0014 0.0544 -0.0478 29 F :g500 0.0453 0.0027 -0.0064 -0.0041 0.1129 -0.0495 30 F :g500 0.0287 0.0022 0.0226 0.0000 0.0605 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6872 0.3413 -0.1695 -0.7073 -0.0727 -0.0000 -0.5810 2 F :px -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612 3 F :px 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624 4 F :px -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708 5 F :dxz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220 6 F :dxz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226 7 F :dxz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048 8 F :fxxx 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712 9 F :fxyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712 10 F :fxzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762 11 F :fxxx -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432 12 F :fxyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432 13 F :fxzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771 14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143 15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143 16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100 Orbital 8 9 10 11 1 F :px 0.0516 0.4032 0.0000 5.3019 2 F :px -0.0827 -0.3062 -0.0000 -2.5203 3 F :px 0.6528 -0.0456 -0.0000 -5.8087 4 F :px -0.0672 -0.1055 -0.0000 -1.0764 5 F :dxz 0.1464 0.0177 0.0000 -0.0170 6 F :dxz 0.0489 0.1244 -0.0000 0.2273 7 F :dxz -0.4428 0.0021 -0.0000 -0.0012 8 F :fxxx -0.0096 0.0117 -0.0009 0.0549 9 F :fxyy -0.0096 0.0117 0.0028 0.0549 10 F :fxzz -0.0133 -0.0011 0.0000 0.0063 11 F :fxxx -0.1369 -0.0066 -0.0019 0.5628 12 F :fxyy -0.1369 -0.0066 0.0056 0.5628 13 F :fxzz -0.0128 -0.0488 0.0000 0.5743 14 F :g500 0.0884 0.1464 -0.1441 -0.0423 15 F :g500 0.0884 0.1464 0.4324 -0.0423 16 F :g500 0.1015 -0.2259 0.0000 -0.0107 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6872 0.3413 -0.1695 -0.7073 -0.0727 0.0000 -0.5810 2 F :py -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612 3 F :py 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624 4 F :py -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708 5 F :dyz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220 6 F :dyz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226 7 F :dyz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048 8 F :fxxy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712 9 F :fyyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712 10 F :fyzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762 11 F :fxxy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432 12 F :fyyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432 13 F :fyzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771 14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143 15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143 16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100 Orbital 8 9 10 11 1 F :py 0.0516 0.4032 0.0000 5.3019 2 F :py -0.0827 -0.3062 -0.0000 -2.5203 3 F :py 0.6528 -0.0456 -0.0000 -5.8087 4 F :py -0.0672 -0.1055 -0.0000 -1.0764 5 F :dyz 0.1464 0.0177 0.0000 -0.0170 6 F :dyz 0.0489 0.1244 -0.0000 0.2273 7 F :dyz -0.4428 0.0021 -0.0000 -0.0012 8 F :fxxy -0.0096 0.0117 0.0028 0.0549 9 F :fyyy -0.0096 0.0117 -0.0009 0.0549 10 F :fyzz -0.0133 -0.0011 0.0000 0.0063 11 F :fxxy -0.1369 -0.0066 0.0056 0.5628 12 F :fyyy -0.1369 -0.0066 -0.0019 0.5628 13 F :fyzz -0.0128 -0.0488 0.0000 0.5743 14 F :g500 0.0884 0.1464 0.4324 -0.0423 15 F :g500 0.0884 0.1464 -0.1441 -0.0423 16 F :g500 0.1015 -0.2259 0.0000 -0.0107 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0072 0.0050 0.1476 -0.0101 0.0000 -0.1814 0.0027 2 F :dxy 0.0544 0.0126 0.0444 0.0542 -0.0000 4.0153 0.0539 3 F :dxy 0.7021 0.0667 -0.4688 -0.0188 -0.0000 0.1070 -0.0238 4 F :fxyz 0.0018 -0.0688 0.0022 0.0271 0.0000 -0.0174 0.8071 5 F :fxyz -0.0191 0.7003 -0.0500 0.0307 0.0000 0.0143 -0.3204 6 F :g500 -0.0149 0.0029 0.0956 -0.0818 -0.2041 -0.5079 -0.0014 7 F :g500 -0.0149 0.0029 0.0956 -0.0818 0.2041 -0.5079 -0.0014 8 F :g500 -0.0137 -0.0082 0.0990 0.4533 0.0000 -0.5117 -0.0312 Orbital 8 1 F :dxy -3.7849 2 F :dxy 15.3294 3 F :dxy -0.4324 6 F :g500 -1.6348 7 F :g500 -1.6348 8 F :g500 -1.6390 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0041 0.0014 0.0398 0.0889 0.0000 0.1174 2 F :s 0.0041 0.7071 -0.2170 0.0340 0.1359 0.0000 0.6984 3 F :s -0.0001 0.0096 -0.0170 -0.3747 -1.0975 0.0000 -1.1450 4 F :s -0.0014 0.0010 0.0328 0.2138 -1.0298 -0.0000 1.5256 5 F :s -0.0014 0.0059 -0.3505 0.3662 8.4613 0.0000 0.5820 6 F :pz -0.0047 0.0923 0.7011 -0.3811 0.0994 -0.0000 0.6240 7 F :pz 0.0027 -0.0006 0.0446 0.3442 -0.2920 -0.0000 0.8509 8 F :pz 0.0020 -0.0121 -0.2229 -1.7696 1.3639 0.0000 -4.0701 9 F :pz 0.0010 -0.0114 0.4300 1.5117 -2.7668 -0.0000 1.0058 10 F :dxx -0.0006 0.0022 -0.0019 -0.0146 -0.0328 -0.0029 -0.0380 11 F :dyy -0.0006 0.0022 -0.0019 -0.0146 -0.0328 0.0029 -0.0380 12 F :dzz -0.0001 0.0005 -0.0000 -0.0135 -0.0363 -0.0000 -0.0359 13 F :dxx 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 -0.0367 -0.0724 14 F :dyy 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 0.0367 -0.0724 15 F :dzz -0.0008 -0.0001 0.0008 -0.0254 -0.0874 0.0000 -0.1014 16 F :dxx 0.0000 0.0048 -0.0009 -0.1852 -0.9665 -0.3948 -0.4486 17 F :dyy 0.0000 0.0048 -0.0009 -0.1852 -0.9665 0.3948 -0.4486 18 F :dzz 0.0003 0.0002 0.0009 -0.2975 -0.8975 -0.0000 -1.0084 19 F :fxxz -0.0001 -0.0000 0.0018 0.0116 -0.0059 0.0011 0.0279 20 F :fyyz -0.0001 -0.0000 0.0018 0.0116 -0.0059 -0.0011 0.0279 21 F :fzzz -0.0001 0.0002 0.0020 0.0090 -0.0045 -0.0000 0.0222 22 F :fxxz -0.0000 0.0005 0.0255 0.1775 -0.1328 -0.0085 0.4368 23 F :fyyz -0.0000 0.0005 0.0255 0.1775 -0.1328 0.0085 0.4368 24 F :fzzz -0.0001 0.0011 0.0270 0.1893 -0.1371 -0.0000 0.4717 25 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 0.0082 -0.0165 26 F :g500 -0.0003 0.0009 -0.0010 -0.0109 -0.0217 0.0000 -0.0331 27 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 0.0080 -0.0186 28 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 -0.0082 -0.0165 29 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 -0.0080 -0.0186 30 F :g500 0.0000 0.0001 0.0002 -0.0033 -0.0134 -0.0000 -0.0070 Orbital 8 9 10 11 12 1 F :s 0.1982 -0.0618 -0.0000 0.2041 -0.0000 2 F :s 1.1374 -0.3312 -0.0000 0.3828 0.0000 3 F :s -2.3051 1.1908 -0.0000 -2.8661 0.0000 4 F :s 0.9190 -1.5634 0.0000 4.7666 -0.0000 5 F :s 8.8956 -0.0093 -0.0000 0.9717 -0.0000 6 F :pz -0.1691 0.0287 -0.0000 -0.3281 -0.0000 7 F :pz -0.4135 3.2936 -0.0000 0.7410 0.0000 8 F :pz 1.9059 -12.8741 0.0000 -4.8089 -0.0000 9 F :pz -2.1769 -0.0174 0.0000 0.7353 0.0000 10 F :dxx -0.0681 0.0311 -0.0251 -0.1055 -0.0752 11 F :dyy -0.0681 0.0311 0.0251 -0.1055 0.0752 12 F :dzz -0.0658 0.0068 0.0000 -0.0496 0.0000 13 F :dxx -0.1876 0.0473 -0.0083 -0.2186 -0.0056 14 F :dyy -0.1876 0.0473 0.0083 -0.2186 0.0056 15 F :dzz -0.1392 0.1970 0.0000 -0.2032 -0.0000 16 F :dxx -1.7996 0.2819 0.0459 -0.6308 0.2868 17 F :dyy -1.7996 0.2819 -0.0459 -0.6308 -0.2868 18 F :dzz -1.1662 2.0771 -0.0000 -0.9822 0.0000 19 F :fxxz -0.0099 0.0262 -0.0280 0.0638 0.0111 20 F :fyyz -0.0099 0.0262 0.0280 0.0638 -0.0111 21 F :fzzz -0.0064 0.0258 -0.0000 0.0547 0.0000 22 F :fxxz -0.1927 1.2684 0.3628 0.7263 -0.1518 23 F :fyyz -0.1927 1.2684 -0.3628 0.7263 0.1518 24 F :fzzz -0.2044 1.2871 -0.0000 0.7607 0.0000 25 F :g500 -0.0210 0.0198 -0.0169 -0.0430 -0.0477 26 F :g500 -0.0419 0.0397 -0.0000 -0.0859 -0.0000 27 F :g500 -0.0569 0.0079 -0.0117 -0.0447 -0.0525 28 F :g500 -0.0210 0.0198 0.0169 -0.0430 0.0477 29 F :g500 -0.0569 0.0079 0.0117 -0.0447 0.0525 30 F :g500 -0.0308 -0.0095 0.0000 -0.0082 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908 2 F :px -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094 3 F :px -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009 4 F :px 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402 5 F :dxz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460 6 F :dxz -0.0002 0.0012 0.0877 0.0676 -0.0000 -0.0018 -0.0064 7 F :dxz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585 8 F :fxxx 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191 9 F :fxyy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191 10 F :fxzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335 11 F :fxxx 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044 12 F :fxyy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044 13 F :fxzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410 14 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942 15 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942 16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849 Orbital 8 9 10 11 1 F :px -0.0113 0.0000 0.7873 5.2127 2 F :px 0.5608 -0.0000 -0.3622 -2.3727 3 F :px -2.1285 -0.0000 -1.0958 -6.0476 4 F :px -0.0679 -0.0000 -0.1697 -0.9691 5 F :dxz -0.1006 0.0000 0.0195 0.0029 6 F :dxz 0.0752 -0.0000 -0.0643 -0.2471 7 F :dxz 0.9812 -0.0000 0.1893 -0.0169 8 F :fxxx -0.0025 0.0029 0.0486 0.0261 9 F :fxyy -0.0025 -0.0087 0.0486 0.0261 10 F :fxzz 0.0397 0.0000 -0.0962 0.0895 11 F :fxxx 0.3820 0.0002 0.1153 0.5969 12 F :fxyy 0.3820 -0.0006 0.1153 0.5969 13 F :fxzz -0.3336 0.0000 0.0393 0.5881 14 F :g500 -0.0601 -0.1445 -0.1611 0.0523 15 F :g500 -0.0601 0.4335 -0.1611 0.0523 16 F :g500 -0.0828 0.0000 0.2144 0.0072 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908 2 F :py -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094 3 F :py -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009 4 F :py 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402 5 F :dyz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460 6 F :dyz -0.0002 0.0012 0.0877 0.0676 0.0000 -0.0018 -0.0064 7 F :dyz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585 8 F :fxxy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191 9 F :fyyy 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191 10 F :fyzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335 11 F :fxxy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044 12 F :fyyy 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044 13 F :fyzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410 14 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942 15 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942 16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849 Orbital 8 9 10 11 1 F :py -0.0113 0.0000 0.7873 5.2127 2 F :py 0.5608 -0.0000 -0.3622 -2.3727 3 F :py -2.1285 -0.0000 -1.0958 -6.0476 4 F :py -0.0679 -0.0000 -0.1697 -0.9691 5 F :dyz -0.1006 0.0000 0.0195 0.0029 6 F :dyz 0.0752 -0.0000 -0.0643 -0.2471 7 F :dyz 0.9812 -0.0000 0.1893 -0.0169 8 F :fxxy -0.0025 -0.0087 0.0486 0.0261 9 F :fyyy -0.0025 0.0029 0.0486 0.0261 10 F :fyzz 0.0397 0.0000 -0.0962 0.0895 11 F :fxxy 0.3820 -0.0006 0.1153 0.5969 12 F :fyyy 0.3820 0.0002 0.1153 0.5969 13 F :fyzz -0.3336 0.0000 0.0393 0.5881 14 F :g500 -0.0601 0.4335 -0.1611 0.0523 15 F :g500 -0.0601 -0.1445 -0.1611 0.0523 16 F :g500 -0.0828 0.0000 0.2144 0.0072 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0058 -0.0502 0.1504 0.0000 0.0050 -0.1924 0.0473 2 F :dxy 0.0735 -0.0165 0.0112 -0.0000 -0.0935 4.0040 -0.7762 3 F :dxy 0.7896 0.0917 -0.5735 -0.0000 0.0394 0.1280 -0.0790 4 F :fxyz -0.0022 -0.0560 -0.0222 -0.0000 -0.0650 -0.1453 -0.8142 5 F :fxyz 0.0169 0.7257 0.3037 0.0000 -0.0260 0.0558 0.4131 6 F :g500 -0.0165 -0.0338 0.0954 -0.2041 -0.0691 -0.5076 0.1093 7 F :g500 -0.0165 -0.0338 0.0954 0.2041 -0.0691 -0.5076 0.1093 8 F :g500 -0.0160 -0.0234 0.1050 0.0000 0.4734 -0.5050 0.0483 Orbital 8 1 F :dxy -3.7926 2 F :dxy 15.3429 3 F :dxy -0.4740 5 F :fxyz 0.0102 6 F :g500 -1.6348 7 F :g500 -1.6348 8 F :g500 -1.6324 Total CPU time used in SIRIUS : 0.59 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4294 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4291 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3422483928463862 Iter. 1: Coupled cluster CC2 energy : -199.3422142548059810 Iter. 2: Coupled cluster CC2 energy : -199.3497056676419845 Iter. 3: Coupled cluster CC2 energy : -199.3511797307857591 Iter. 4: Coupled cluster CC2 energy : -199.3510884532141176 Iter. 5: Coupled cluster CC2 energy : -199.3510749081308404 Iter. 6: Coupled cluster CC2 energy : -199.3510855964672999 Iter. 7: Coupled cluster CC2 energy : -199.3510853081368452 Iter. 8: Coupled cluster CC2 energy : -199.3510853115585064 CC2 energy converged to within 0.10D-07 is -199.351085311559 Final 2-norm of the CC vector function: 6.54060619D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7661907968 Total MP2 energy: -199.3422483928 Total CC2 energy: -199.3510853116 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8840644868 24.0566184170 2 0.8865147257 24.1232928083 3 0.8973810708 24.4189810991 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.467020824746555 @@ 1 2 -198.464570585875720 @@ 1 3 -198.453704240803376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4948 % Double Excitation Contribution : 5.5052 % ||T1||/||T2|| : 4.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.767807 | | 2 2 | 1 1 | 55 | | 0.362228 | | 3 3 | 1 1 | 70 | | 0.362228 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.064482 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.083304 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.083304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0537 % Double Excitation Contribution : 4.9463 % ||T1||/||T2|| : 4.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.639741 | | 3 3 | 1 1 | 70 | | -0.639741 | | 6 6 | 1 1 | 113 | | -0.253588 | | 7 7 | 1 1 | 128 | | 0.253588 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.102710 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.102710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0718 % Double Excitation Contribution : 6.9282 % ||T1||/||T2|| : 3.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.527995 | | 2 2 | 1 1 | 55 | | -0.349638 | | 3 3 | 1 1 | 70 | | -0.349638 | | 6 6 | 1 1 | 113 | | -0.438949 | | 7 7 | 1 1 | 128 | | -0.438949 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.086585 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.086585 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.091025 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.091025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052643 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8265193405 22.4907353325 2 0.8642660956 23.5178767867 3 0.8646943770 23.5295309175 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.524565971014965 @@ 1 2 -198.486819215969518 @@ 1 3 -198.486390934529680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7740 % Double Excitation Contribution (+/-): 0.5231 % / 0.7029 % ||T1||/||T2|| : 8.9757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.502687 | | 3 3 | 1 1 | 70 | | 0.502687 | | 5 5 | 1 1 | 85 | | -0.222185 | | 6 6 | 1 1 | 113 | | -0.432293 | | 7 7 | 1 1 | 128 | | -0.432293 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.024203 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.024203 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.034577 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.034577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4869 % Double Excitation Contribution (+/-): 0.5086 % / 1.0045 % ||T1||/||T2|| : 8.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.567811 | | 3 3 | 1 1 | 70 | | -0.567811 | | 6 6 | 1 1 | 113 | | -0.408068 | | 7 7 | 1 1 | 128 | | 0.408068 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.034677 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.034677 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038796 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038796 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.024954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7346 % Double Excitation Contribution (+/-): 0.3684 % / 0.8970 % ||T1||/||T2|| : 8.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.844259 | | 5 5 | 1 1 | 85 | | -0.479817 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.030329 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.026420 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.029782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022498 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1682929239 4.5794834124 2 0.7420531298 20.1922928188 3 0.7886555139 21.4604081984 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.182792387647424 @@ 2 2 -198.609032181771653 @@ 2 3 -198.562429797643517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3780 % Double Excitation Contribution : 4.6220 % ||T1||/||T2|| : 4.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.962855 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.141884 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.049498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195323 Printed all double excitations greater than 0.042998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6807 % Double Excitation Contribution : 6.3193 % ||T1||/||T2|| : 3.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.952896 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135415 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.054706 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.056814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193578 Printed all double excitations greater than 0.050276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5063 % Double Excitation Contribution : 7.4937 % ||T1||/||T2|| : 3.5135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.955519 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.056489 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.179254 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.060701 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054749 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1229766790 3.3463656599 2 0.7269681883 19.7818106812 3 0.7727479983 21.0275426779 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.228108632603494 @@ 2 2 -198.624117123222135 @@ 2 3 -198.578337313305440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7117 % Double Excitation Contribution (+/-): 0.3046 % / 0.9837 % ||T1||/||T2|| : 8.7533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976634 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.059752 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.023092 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.025619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0376 % Double Excitation Contribution (+/-): 0.6980 % / 1.2644 % ||T1||/||T2|| : 7.0682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.319605 | | 5 6 | 2 1 | 82 | | 0.919906 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.059055 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.058762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5277 % Double Excitation Contribution (+/-): 1.3767 % / 2.0956 % ||T1||/||T2|| : 5.2725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.924265 | | 5 6 | 2 1 | 82 | | -0.284930 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.083989 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.044277 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.045514 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.094332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1682929239 4.5794834124 2 0.7420531298 20.1922928188 3 0.7886555139 21.4604081984 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.182792387647453 @@ 3 2 -198.609032181771653 @@ 3 3 -198.562429797643517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3780 % Double Excitation Contribution : 4.6220 % ||T1||/||T2|| : 4.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.962855 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.141884 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.049498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195323 Printed all double excitations greater than 0.042998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6807 % Double Excitation Contribution : 6.3193 % ||T1||/||T2|| : 3.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.952896 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135415 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.054706 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.056814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193578 Printed all double excitations greater than 0.050276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5063 % Double Excitation Contribution : 7.4937 % ||T1||/||T2|| : 3.5135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.955519 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.056489 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.179254 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.060701 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054749 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1229766790 3.3463656599 2 0.7269681883 19.7818106812 3 0.7727479983 21.0275426779 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.228108632603522 @@ 3 2 -198.624117123222135 @@ 3 3 -198.578337313305440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7117 % Double Excitation Contribution (+/-): 0.3046 % / 0.9837 % ||T1||/||T2|| : 8.7533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976634 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.059752 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.023092 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.025619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0376 % Double Excitation Contribution (+/-): 0.6980 % / 1.2644 % ||T1||/||T2|| : 7.0682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.319605 | | 5 7 | 2 1 | 90 | | 0.919906 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.059055 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.058762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5277 % Double Excitation Contribution (+/-): 1.3767 % / 2.0956 % ||T1||/||T2|| : 5.2725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.924265 | | 5 7 | 2 1 | 90 | | -0.284930 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.083989 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.044277 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.045514 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.094332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8865152003 24.1233057230 2 0.8872836852 24.1442172622 3 0.8981309717 24.4393869427 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.464570111270916 @@ 4 2 -198.463801626320929 @@ 4 3 -198.452954339825851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5462 % Double Excitation Contribution : 5.4538 % ||T1||/||T2|| : 4.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.637768 | | 3 2 | 1 1 | 17 | | 0.638280 | | 6 7 | 1 1 | 70 | | -0.252776 | | 7 6 | 1 1 | 55 | | -0.253076 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.102471 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.102392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2314 % Double Excitation Contribution : 4.7686 % ||T1||/||T2|| : 4.4688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.610922 | | 3 2 | 1 1 | 17 | | 0.610749 | | 6 7 | 1 1 | 70 | | 0.317628 | | 7 6 | 1 1 | 55 | | -0.317550 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.093162 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.093186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3331 % Double Excitation Contribution : 7.6669 % ||T1||/||T2|| : 3.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.215353 | | 3 2 | 1 1 | 17 | | 0.215303 | | 6 7 | 1 1 | 70 | | 0.643210 | | 7 6 | 1 1 | 55 | | 0.643147 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.109283 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.109269 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.081450 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.081462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.192180 Printed all double excitations greater than 0.055378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8642663034 23.5178824429 2 0.8872911902 24.1444214839 3 0.8969161696 24.4063304956 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.486819008109677 @@ 4 2 -198.463794121313839 @@ 4 3 -198.454169141941122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4869 % Double Excitation Contribution (+/-): 0.5086 % / 1.0045 % ||T1||/||T2|| : 8.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.567803 | | 3 2 | 1 1 | 17 | | 0.567815 | | 6 7 | 1 1 | 70 | | -0.408064 | | 7 6 | 1 1 | 55 | | -0.408076 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.034677 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.034677 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.038796 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.038796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.6350 % / 1.2641 % ||T1||/||T2|| : 7.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.625404 | | 3 2 | 1 1 | 17 | | 0.625390 | | 6 7 | 1 1 | 70 | | 0.311750 | | 7 6 | 1 1 | 55 | | -0.311769 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.043320 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.043323 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.048129 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.048133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2461 % Double Excitation Contribution (+/-): 1.5258 % / 2.2281 % ||T1||/||T2|| : 5.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.391262 | | 3 2 | 1 1 | 17 | | 0.391217 | | 6 7 | 1 1 | 70 | | 0.571289 | | 7 6 | 1 1 | 55 | | 0.571238 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.050835 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.050841 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.049973 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.053643 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.049967 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.053637 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.054889 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.054895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196210 Printed all double excitations greater than 0.038750 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5416150258 14.7380945615 2 0.7715419575 20.9947246398 3 0.8307175279 22.6049738225 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.809470285737518 @@ 5 2 -198.579543354052191 @@ 5 3 -198.520367783626284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5922 % Double Excitation Contribution : 3.4078 % ||T1||/||T2|| : 5.3240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.256997 | | 3 7 | 1 1 | 129 | | -0.256997 | | 5 1 | 1 2 | 29 | | 0.892084 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078870 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.039192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3102 % Double Excitation Contribution : 5.6898 % ||T1||/||T2|| : 4.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.684795 | | 3 7 | 1 1 | 129 | | 0.684795 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.101956 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.101956 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.071554 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.071554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1773 % Double Excitation Contribution : 6.8227 % ||T1||/||T2|| : 3.6955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.599104 | | 3 7 | 1 1 | 129 | | 0.599104 | | 5 1 | 1 2 | 29 | | 0.298721 | | 5 1 | 2 2 | 30 | | 0.284244 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.110008 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.110008 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.067222 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.055492 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.055492 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.067222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193057 Printed all double excitations greater than 0.052241 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2581487906 7.0245859234 2 0.7374863564 20.0680245927 3 0.7587264930 20.6459981122 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.092936520992680 @@ 5 2 -198.613598955192202 @@ 5 3 -198.592358818524986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5024 % Double Excitation Contribution (+/-): 0.1290 % / 0.3686 % ||T1||/||T2|| : 14.1404 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 | | 0.975049 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014766 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1568 % Double Excitation Contribution (+/-): 0.7962 % / 1.0470 % ||T1||/||T2|| : 7.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.685708 | | 3 7 | 1 1 | 129 | | 0.685708 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.048823 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.048823 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.043540 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.043540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8987 % Double Excitation Contribution (+/-): 0.7902 % / 1.3110 % ||T1||/||T2|| : 6.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.695100 | | 3 7 | 1 1 | 129 | | -0.695100 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050397 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.050397 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.029319 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.029319 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.046682 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.046682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028991 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913528038 7.9281130854 2 0.6656602296 18.1135362601 3 0.8537122649 23.2306924454 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.059732507738431 @@ 6 2 -198.685425081990928 @@ 6 3 -198.497373046640519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9044 % Double Excitation Contribution : 6.0956 % ||T1||/||T2|| : 3.9249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.956183 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.174790 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.057621 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0835 % Double Excitation Contribution : 5.9165 % ||T1||/||T2|| : 3.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960646 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.051453 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141371 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.059709 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9501 % Double Excitation Contribution : 5.0499 % ||T1||/||T2|| : 4.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.649600 | | 5 2 | 2 1 | 32 | | 0.714979 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.053576 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081940 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.059591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044944 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2569758145 6.9926676220 2 0.6531141582 17.7721402929 3 0.8441019379 22.9691821444 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.094109497021947 @@ 6 2 -198.697971153314285 @@ 6 3 -198.506983373666486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4916 % Double Excitation Contribution (+/-): 0.3020 % / 1.2064 % ||T1||/||T2|| : 8.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.976524 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.071225 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.026693 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.027264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.8371 % / 1.3599 % ||T1||/||T2|| : 6.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976454 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.069703 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.065045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9114 % Double Excitation Contribution (+/-): 0.7474 % / 1.3412 % ||T1||/||T2|| : 6.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.613974 | | 5 2 | 2 1 | 32 | | 0.762397 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.053483 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.048604 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.032289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028904 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913528038 7.9281130854 2 0.6656602296 18.1135362601 3 0.8537122649 23.2306924454 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.059732507738431 @@ 7 2 -198.685425081990957 @@ 7 3 -198.497373046640547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9044 % Double Excitation Contribution : 6.0956 % ||T1||/||T2|| : 3.9249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.956183 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.174790 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.057621 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0835 % Double Excitation Contribution : 5.9165 % ||T1||/||T2|| : 3.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960646 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.051453 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141371 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.059709 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9501 % Double Excitation Contribution : 5.0499 % ||T1||/||T2|| : 4.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.649600 | | 5 3 | 2 1 | 40 | | 0.714979 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.053576 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081940 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.059591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044944 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2569758145 6.9926676220 2 0.6531141582 17.7721402929 3 0.8441019379 22.9691821444 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.094109497021947 @@ 7 2 -198.697971153314285 @@ 7 3 -198.506983373666486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4916 % Double Excitation Contribution (+/-): 0.3020 % / 1.2064 % ||T1||/||T2|| : 8.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.976524 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.071225 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.026693 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.027264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.8371 % / 1.3599 % ||T1||/||T2|| : 6.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976454 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.069703 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.065045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9114 % Double Excitation Contribution (+/-): 0.7474 % / 1.3412 % ||T1||/||T2|| : 6.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.613974 | | 5 3 | 2 1 | 40 | | 0.762397 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.053483 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.048604 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.032289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028904 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7715420952 20.9947283867 2 0.7732033207 21.0399326309 3 1.0122395658 27.5444397378 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.579543216355233 @@ 8 2 -198.577881990899812 @@ 8 3 -198.338845745747761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3103 % Double Excitation Contribution : 5.6897 % ||T1||/||T2|| : 4.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.684753 | | 3 6 | 1 1 | 55 | | 0.684837 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.101963 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.101950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4753 % Double Excitation Contribution : 5.5247 % ||T1||/||T2|| : 4.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.685221 | | 3 6 | 1 1 | 55 | | -0.685152 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.102005 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.102015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194397 Printed all double excitations greater than 0.047009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5658 % Double Excitation Contribution : 7.4342 % ||T1||/||T2|| : 3.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.678806 | | 7 2 | 1 1 | 17 | | 0.679318 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.127383 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.127280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192422 Printed all double excitations greater than 0.054532 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7587281636 20.6460435717 2 0.7733714825 21.0445085475 3 1.0042447498 27.3268897285 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.592357147917681 @@ 8 2 -198.577713829053067 @@ 8 3 -198.346840561727760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8988 % Double Excitation Contribution (+/-): 0.7902 % / 1.3110 % ||T1||/||T2|| : 6.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.695134 | | 3 6 | 1 1 | 55 | | 0.695067 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.050393 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.050399 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.046679 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.046684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7126 % Double Excitation Contribution (+/-): 0.8536 % / 1.4338 % ||T1||/||T2|| : 6.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.696807 | | 3 6 | 1 1 | 55 | | 0.696861 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051877 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.051874 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.048083 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.048080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8509 % Double Excitation Contribution (+/-): 1.2327 % / 1.9164 % ||T1||/||T2|| : 5.5457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.693553 | | 7 2 | 1 1 | 17 | | 0.693591 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.059457 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.065299 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.059452 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.065294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035491 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3510853115585064 Iter. 1: Coupled cluster CCSD energy : -199.3286712397897418 Iter. 2: Coupled cluster CCSD energy : -199.3381003885264136 Iter. 3: Coupled cluster CCSD energy : -199.3413148816115665 Iter. 4: Coupled cluster CCSD energy : -199.3415327905391337 Iter. 5: Coupled cluster CCSD energy : -199.3415937352313279 Iter. 6: Coupled cluster CCSD energy : -199.3415832273812498 Iter. 7: Coupled cluster CCSD energy : -199.3415758442947947 Iter. 8: Coupled cluster CCSD energy : -199.3415738418872536 Iter. 9: Coupled cluster CCSD energy : -199.3415724430433897 Iter. 10: Coupled cluster CCSD energy : -199.3415722689533141 Iter. 11: Coupled cluster CCSD energy : -199.3415720648075364 Iter. 12: Coupled cluster CCSD energy : -199.3415720747695730 CCSD energy converged to within 0.10D-07 is -199.341572074770 Final 2-norm of the CC vector function: 5.38898526D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7661907968 Total RSTAR energy: -199.3510853116 Total CCSD energy: -199.3415720748 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5001129986 13.6087669527 2 0.5065237016 13.7832110557 3 0.8692487138 23.6534607265 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.841459076190603 @@ 1 2 -198.835048373170167 @@ 1 3 -198.472323360921195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2600 % Double Excitation Contribution : 99.7400 % ||T1||/||T2|| : 0.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.018580 | | 3 3 | 1 1 | 70 | | 0.018580 | | 6 6 | 1 1 | 113 | | -0.028316 | | 7 7 | 1 1 | 128 | | 0.028316 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.585524 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.585524 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.327816 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.327816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.010199 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5515 % Double Excitation Contribution : 99.4485 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.019604 | | 3 3 | 1 1 | 70 | | 0.019604 | | 5 5 | 1 1 | 85 | | -0.051719 | | 6 6 | 1 1 | 113 | | 0.028783 | | 7 7 | 1 1 | 128 | | 0.028783 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.577293 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.577293 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.339378 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.014853 Printed all double excitations greater than 0.199448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6741 % Double Excitation Contribution : 27.3259 % ||T1||/||T2|| : 1.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.524605 | | 5 5 | 1 1 | 85 | | 0.635965 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.110437 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.394177 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.182979 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.118039 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.118039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.170498 Printed all double excitations greater than 0.104548 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8254388691 22.4613342092 2 0.8583996234 23.3582419571 3 0.8671618228 23.5966735327 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.516133205658150 @@ 1 2 -198.483172451401742 @@ 1 3 -198.474410251958716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7011 % Double Excitation Contribution (+/-): 0.3848 % / 0.9141 % ||T1||/||T2|| : 8.7173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.217667 | | 2 2 | 1 1 | 55 | | 0.487914 | | 3 3 | 1 1 | 70 | | 0.487914 | | 5 5 | 1 1 | 85 | | -0.263030 | | 6 6 | 1 1 | 113 | | -0.431623 | | 7 7 | 1 1 | 128 | | -0.431623 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.037829 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.037829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4545 % Double Excitation Contribution (+/-): 0.2486 % / 1.2969 % ||T1||/||T2|| : 7.9814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.793794 | | 5 5 | 1 1 | 85 | | -0.562744 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.044844 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.043697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5947 % Double Excitation Contribution (+/-): 0.3011 % / 1.1042 % ||T1||/||T2|| : 8.3762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.538244 | | 3 3 | 1 1 | 70 | | -0.538244 | | 6 6 | 1 1 | 113 | | -0.446258 | | 7 7 | 1 1 | 128 | | 0.446258 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.037599 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.037599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023709 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640397277 4.4637480550 2 0.7598185609 20.6757147914 3 0.8160260499 22.2051983685 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.177532347109803 @@ 2 2 -198.581753513836702 @@ 2 3 -198.525546024892748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3155 % Double Excitation Contribution : 6.6845 % ||T1||/||T2|| : 3.7363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.951348 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.197496 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.051709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8915 % Double Excitation Contribution : 5.1085 % ||T1||/||T2|| : 4.3099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.287119 | | 5 6 | 2 1 | 82 | | 0.915806 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.100498 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.053526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5183 % Double Excitation Contribution : 8.4817 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.908248 | | 5 6 | 2 1 | 82 | | -0.259662 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.071686 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.074842 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.193430 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.062059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058247 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1193642259 3.2480658112 2 0.7369660344 20.0538659115 3 0.8030943286 21.8533083332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.222207848893532 @@ 2 2 -198.604606040378087 @@ 2 3 -198.538477746139876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.2020 % / 1.3381 % ||T1||/||T2|| : 7.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.974035 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.078169 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025601 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.029126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4096 % Double Excitation Contribution (+/-): 0.3756 % / 1.2148 % ||T1||/||T2|| : 7.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.475427 | | 5 6 | 2 1 | 82 | | 0.849274 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.031147 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036711 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.047225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8512 % Double Excitation Contribution (+/-): 0.8253 % / 2.3235 % ||T1||/||T2|| : 5.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.840392 | | 1 2 | 2 1 | 32 | | -0.205960 | | 5 6 | 2 1 | 82 | | -0.455235 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.059984 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.040464 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.036911 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.043716 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.098901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640397277 4.4637480550 2 0.7598185609 20.6757147914 3 0.8160260499 22.2051983685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.177532347109803 @@ 3 2 -198.581753513836702 @@ 3 3 -198.525546024892748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3155 % Double Excitation Contribution : 6.6845 % ||T1||/||T2|| : 3.7363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.951348 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.197496 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.051709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8915 % Double Excitation Contribution : 5.1085 % ||T1||/||T2|| : 4.3099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.287119 | | 5 7 | 2 1 | 90 | | 0.915806 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.100498 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.053526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5183 % Double Excitation Contribution : 8.4817 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.908248 | | 5 7 | 2 1 | 90 | | -0.259662 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.071686 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.074842 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.193430 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.062059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1193642259 3.2480658112 2 0.7369660344 20.0538659115 3 0.8030943286 21.8533083332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.222207848893532 @@ 3 2 -198.604606040378087 @@ 3 3 -198.538477746139876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.2020 % / 1.3381 % ||T1||/||T2|| : 7.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.974035 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.078169 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025601 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.029126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4096 % Double Excitation Contribution (+/-): 0.3756 % / 1.2148 % ||T1||/||T2|| : 7.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.475427 | | 5 7 | 2 1 | 90 | | 0.849274 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.031147 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036711 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.047225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8512 % Double Excitation Contribution (+/-): 0.8253 % / 2.3235 % ||T1||/||T2|| : 5.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.840392 | | 1 3 | 2 1 | 40 | | -0.205960 | | 5 7 | 2 1 | 90 | | -0.455235 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.059984 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.040464 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.036911 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.043716 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.098901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5001118261 13.6087350487 2 0.8914441339 24.2574288284 3 0.8925328311 24.2870537876 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.841460248641852 @@ 4 2 -198.450127940902206 @@ 4 3 -198.449039243649651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1368 % Double Excitation Contribution : 99.8632 % ||T1||/||T2|| : 0.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013474 | | 3 2 | 1 1 | 17 | | -0.013474 | | 6 7 | 1 1 | 70 | | -0.020537 | | 7 6 | 1 1 | 55 | | -0.020537 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.849227 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.475478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.007397 Printed all double excitations greater than 0.199863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6000 % Double Excitation Contribution : 5.4000 % ||T1||/||T2|| : 4.1855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.535952 | | 3 2 | 1 1 | 17 | | 0.535952 | | 6 7 | 1 1 | 70 | | -0.428436 | | 7 6 | 1 1 | 55 | | -0.428436 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.060263 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.074942 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.074941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4921 % Double Excitation Contribution : 4.5079 % ||T1||/||T2|| : 4.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.531202 | | 3 2 | 1 1 | 17 | | 0.531202 | | 6 7 | 1 1 | 70 | | 0.438838 | | 7 6 | 1 1 | 55 | | -0.438838 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.074026 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.074026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4885613584 13.2944308344 2 0.8671599130 23.5966215636 3 0.8894443957 24.2030131837 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.853010716338844 @@ 4 2 -198.474412161786915 @@ 4 3 -198.452127679109907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5112 % Double Excitation Contribution (+/-): 0.1231 % / 99.3657 % ||T1||/||T2|| : 0.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.023096 | | 3 2 | 1 1 | 17 | | -0.023096 | | 6 7 | 1 1 | 70 | | 0.041183 | | 7 6 | 1 1 | 55 | | -0.041183 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869480 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.430701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.014299 Printed all double excitations greater than 0.199488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5946 % Double Excitation Contribution (+/-): 0.3016 % / 1.1038 % ||T1||/||T2|| : 8.3758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.538252 | | 3 2 | 1 1 | 17 | | 0.538255 | | 6 7 | 1 1 | 70 | | -0.446246 | | 7 6 | 1 1 | 55 | | -0.446246 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.037571 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.037571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7410 % Double Excitation Contribution (+/-): 0.2833 % / 1.9756 % ||T1||/||T2|| : 6.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.543289 | | 3 2 | 1 1 | 17 | | 0.543289 | | 6 7 | 1 1 | 70 | | 0.436634 | | 7 6 | 1 1 | 55 | | -0.436633 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.032923 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.074462 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.037463 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.037463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030060 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5391917490 14.6721538443 2 0.7878931322 21.4396627369 3 0.8589633824 23.3735826212 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.802380325789926 @@ 5 2 -198.553678942560452 @@ 5 3 -198.482608692355626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1066 % Double Excitation Contribution : 4.8934 % ||T1||/||T2|| : 4.4086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.246534 | | 3 7 | 1 1 | 129 | | -0.246534 | | 5 1 | 1 2 | 29 | | 0.887638 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.109462 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.060985 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.060985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8958 % Double Excitation Contribution : 5.1042 % ||T1||/||T2|| : 4.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.683569 | | 3 7 | 1 1 | 129 | | 0.683569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091558 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091558 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061521 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.061521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5649 % Double Excitation Contribution : 6.4351 % ||T1||/||T2|| : 3.8131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.589299 | | 3 7 | 1 1 | 129 | | 0.589299 | | 5 1 | 1 2 | 29 | | 0.275604 | | 5 1 | 2 2 | 30 | | 0.359331 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.095380 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.095380 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.065676 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.059907 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052982 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.052982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193458 Printed all double excitations greater than 0.050735 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426594901 6.6031006176 2 0.5371989769 14.6179277580 3 0.5392218298 14.6729723862 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.098912584658478 @@ 5 2 -198.804373097857280 @@ 5 3 -198.802350244927737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4408 % Double Excitation Contribution (+/-): 0.1175 % / 0.4417 % ||T1||/||T2|| : 13.3351 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 | | 0.974000 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003293 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008202 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009779 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004261 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011009 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005593 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003995 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007913 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003040 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003267 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.005350 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.007800 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004986 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011023 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003163 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003124 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003124 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003905 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003594 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005003 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003189 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005003 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003189 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008823 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009246 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003083 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003083 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010656 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003586 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005800 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004425 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003390 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007913 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011527 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005028 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003149 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004393 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003390 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006663 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004364 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003232 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003673 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004191 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005300 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003299 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003232 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003673 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004191 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005300 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003299 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003031 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004853 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003345 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003906 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003068 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003687 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003701 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003026 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003031 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004853 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003345 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003906 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004371 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003962 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003069 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003276 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003194 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004212 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003962 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003069 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003276 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003194 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004212 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.004030 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004849 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004096 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004257 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005782 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003002 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003404 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004499 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003965 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006038 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009146 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004096 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004257 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005782 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003002 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003404 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004499 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006038 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009146 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003965 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006933 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004135 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004272 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003653 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008668 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003058 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003524 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.003833 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005122 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003517 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004130 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005640 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003366 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006933 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004135 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004272 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003653 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008668 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003058 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003524 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.003833 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005122 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003517 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004130 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005640 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0491 % Double Excitation Contribution (+/-): 0.1176 % / 98.8333 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.066003 | | 3 7 | 1 1 | 129 | | 0.066003 | | 6 2 | 1 1 | 57 | | -0.023676 | | 7 3 | 1 1 | 72 | | 0.023676 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.686254 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.686254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.020485 Printed all double excitations greater than 0.198948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3517 % Double Excitation Contribution (+/-): 0.1130 % / 98.5354 % ||T1||/||T2|| : 0.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.070887 | | 3 7 | 1 1 | 129 | | -0.070887 | | 5 1 | 1 1 | 1 | | 0.025257 | | 5 1 | 1 2 | 29 | | 0.033650 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685108 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.023252 Printed all double excitations greater than 0.198644 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748221459 7.4782910001 2 0.6845955593 18.6287927917 3 0.8074482287 21.9717839799 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.066749928919052 @@ 6 2 -198.656976515501725 @@ 6 3 -198.534123846104137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1523 % Double Excitation Contribution : 11.8477 % ||T1||/||T2|| : 2.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.925065 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.288394 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.070521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.187779 Printed all double excitations greater than 0.068841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7736 % Double Excitation Contribution : 5.2264 % ||T1||/||T2|| : 4.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.958367 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.047397 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.124452 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046936 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050007 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194703 Printed all double excitations greater than 0.045723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5535 % Double Excitation Contribution : 81.4465 % ||T1||/||T2|| : 0.4773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.297169 | | 5 2 | 1 1 | 31 | | 0.256749 | | 5 2 | 2 1 | 32 | | -0.150554 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.847927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.086148 Printed all double excitations greater than 0.180495 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2493358657 6.7847740393 2 0.6685727487 18.1927899374 3 0.7388086447 20.1040058894 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.092236209053709 @@ 6 2 -198.672999326062694 @@ 6 3 -198.602763430037783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7251 % Double Excitation Contribution (+/-): 0.1718 % / 2.1031 % ||T1||/||T2|| : 6.5542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.971220 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.114038 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2033 % Double Excitation Contribution (+/-): 0.4737 % / 1.3229 % ||T1||/||T2|| : 7.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.968291 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.033731 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062246 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.047016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7627 % Double Excitation Contribution (+/-): 2.6219 % / 69.6154 % ||T1||/||T2|| : 0.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.343798 | | 1 6 | 6 1 | 87 | | -0.113803 | | 5 2 | 1 1 | 31 | | 0.340906 | | 5 2 | 2 1 | 32 | | -0.122053 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.784000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.105381 Printed all double excitations greater than 0.169985 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748221459 7.4782910001 2 0.6845955593 18.6287927917 3 0.8074482287 21.9717839799 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.066749928919052 @@ 7 2 -198.656976515501725 @@ 7 3 -198.534123846104137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1523 % Double Excitation Contribution : 11.8477 % ||T1||/||T2|| : 2.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.925065 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.288394 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.070521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.187779 Printed all double excitations greater than 0.068841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7736 % Double Excitation Contribution : 5.2264 % ||T1||/||T2|| : 4.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.958367 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.047397 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.124452 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046936 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050007 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194703 Printed all double excitations greater than 0.045723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5535 % Double Excitation Contribution : 81.4465 % ||T1||/||T2|| : 0.4773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.297169 | | 5 3 | 1 1 | 39 | | 0.256749 | | 5 3 | 2 1 | 40 | | -0.150554 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.847927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.086148 Printed all double excitations greater than 0.180495 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2493358657 6.7847740393 2 0.6685727487 18.1927899374 3 0.7388086447 20.1040058894 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.092236209053709 @@ 7 2 -198.672999326062694 @@ 7 3 -198.602763430037783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7251 % Double Excitation Contribution (+/-): 0.1718 % / 2.1031 % ||T1||/||T2|| : 6.5542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.971220 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.114038 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2033 % Double Excitation Contribution (+/-): 0.4737 % / 1.3229 % ||T1||/||T2|| : 7.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.968291 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.033731 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062246 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.047016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7627 % Double Excitation Contribution (+/-): 2.6219 % / 69.6154 % ||T1||/||T2|| : 0.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.343798 | | 1 7 | 6 1 | 95 | | -0.113803 | | 5 3 | 1 1 | 39 | | 0.340906 | | 5 3 | 2 1 | 40 | | -0.122053 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.784000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.105381 Printed all double excitations greater than 0.169985 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5345848753 14.5467944355 2 0.7878934528 21.4396714620 3 0.7903861164 21.5075002889 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.806987199438339 @@ 8 2 -198.553678621919801 @@ 8 3 -198.551185958319621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2467 % Double Excitation Contribution : 99.7533 % ||T1||/||T2|| : 0.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.031599 | | 3 6 | 1 1 | 55 | | 0.031599 | | 6 3 | 1 1 | 32 | | -0.012407 | | 7 2 | 1 1 | 17 | | 0.012407 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.689348 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.689348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.009933 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8958 % Double Excitation Contribution : 5.1042 % ||T1||/||T2|| : 4.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.683570 | | 3 6 | 1 1 | 55 | | 0.683569 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091551 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1003 % Double Excitation Contribution : 4.8997 % ||T1||/||T2|| : 4.4056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.683920 | | 3 6 | 1 1 | 55 | | -0.683920 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.091948 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044271 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5371986271 14.6179182399 2 0.7732070130 21.0400331044 3 0.7890857257 21.4721148561 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.804373447639932 @@ 8 2 -198.568365061777030 @@ 8 3 -198.552486349088696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0490 % Double Excitation Contribution (+/-): 0.1176 % / 98.8335 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.066001 | | 3 6 | 1 1 | 55 | | -0.066001 | | 6 3 | 1 1 | 32 | | -0.023673 | | 7 2 | 1 1 | 17 | | -0.023673 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.686256 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.686256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.020484 Printed all double excitations greater than 0.198948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3643 % Double Excitation Contribution (+/-): 0.4427 % / 1.1930 % ||T1||/||T2|| : 7.7549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691407 | | 3 6 | 1 1 | 55 | | 0.691407 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046275 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046275 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.034071 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.034071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1878 % Double Excitation Contribution (+/-): 0.4691 % / 1.3431 % ||T1||/||T2|| : 7.3607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.694748 | | 3 6 | 1 1 | 55 | | 0.694748 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046584 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.046584 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033998 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.033998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026924 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3415720747695730 Iter. 1: Coupled cluster CC3 energy : -199.3640564090358112 Iter. 2: Coupled cluster CC3 energy : -199.3624536824559641 Iter. 3: Coupled cluster CC3 energy : -199.3637729668618306 Iter. 4: Coupled cluster CC3 energy : -199.3639074454239903 Iter. 5: Coupled cluster CC3 energy : -199.3638878522210689 Iter. 6: Coupled cluster CC3 energy : -199.3638858887309482 Iter. 7: Coupled cluster CC3 energy : -199.3638892899594168 Iter. 8: Coupled cluster CC3 energy : -199.3638855920899857 Iter. 9: Coupled cluster CC3 energy : -199.3638863652393240 Iter. 10: Coupled cluster CC3 energy : -199.3638860307012806 Iter. 11: Coupled cluster CC3 energy : -199.3638862303339181 Iter. 12: Coupled cluster CC3 energy : -199.3638862336044042 CC3 energy converged to within 0.10D-07 is -199.363886233604 Final 2-norm of the CC vector function: 6.17956560D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7661907968 Total RSTAR energy: -199.3415720748 Total CC3 energy: -199.3638862336 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.869249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3326106322 9.0507957047 2 0.3450677616 9.3897714386 3 0.7514229294 20.4472580353 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.031275601419594 @@ 1 2 -199.018818472032137 @@ 1 3 -198.612463304232563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1166 % Double Excitation Contribution : 99.8834 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010811 | | 3 3 | 1 1 | 70 | | 0.010811 | | 6 6 | 1 1 | 113 | | -0.018402 | | 6 6 | 2 1 | 114 | | -0.007231 | | 7 7 | 1 1 | 128 | | 0.018402 | | 7 7 | 2 1 | 129 | | 0.007231 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.608690 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.608690 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.283631 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.283631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.006831 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2934 % Double Excitation Contribution : 99.7066 % ||T1||/||T2|| : 0.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.012481 | | 3 3 | 1 1 | 70 | | 0.012481 | | 5 5 | 1 1 | 85 | | -0.039976 | | 6 6 | 1 1 | 113 | | 0.018697 | | 7 7 | 1 1 | 128 | | 0.018697 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.591978 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.591978 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.313514 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.313514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.010834 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9720 % Double Excitation Contribution : 75.0280 % ||T1||/||T2|| : 0.5769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.473821 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.585879 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.176566 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.353939 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.353939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.099944 Printed all double excitations greater than 0.173237 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= 0.751423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336417 9.154371 2 0.348573 9.485153 3 0.755923 20.569717 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= 0.755923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336275 9.150510 2 0.348444 9.481645 3 0.755758 20.565230 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= 0.755758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336280 9.150646 2 0.348449 9.481770 3 0.755763 20.565357 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.608123236200043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1193 % Double Excitation Contribution : 99.8807 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.010993 | | 3 3 | 1 1 | 70 | | 0.010993 | | 6 6 | 1 1 | 113 | | -0.018645 | | 6 6 | 2 1 | 114 | | -0.007239 | | 7 7 | 1 1 | 128 | | 0.018645 | | 7 7 | 2 1 | 129 | | 0.007239 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.607275 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.607275 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.286047 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.286047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.006909 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2959 % Double Excitation Contribution : 99.7041 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.012645 | | 3 3 | 1 1 | 70 | | 0.012645 | | 5 5 | 1 1 | 85 | | -0.039960 | | 6 6 | 1 1 | 113 | | 0.018918 | | 7 7 | 1 1 | 128 | | 0.018918 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.590965 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590965 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.315002 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.315002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.010879 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8521 % Double Excitation Contribution : 74.1479 % ||T1||/||T2|| : 0.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.481917 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.591647 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.179612 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.344204 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.344204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.101690 Printed all double excitations greater than 0.172218 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= 0.348449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347893 9.466652 2 0.359246 9.775590 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= 0.359246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347610 9.458939 2 0.358983 9.768412 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= 0.358983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347616 9.459120 2 0.358989 9.768581 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.004897466555917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1273 % Double Excitation Contribution : 99.8727 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.011535 | | 3 3 | 1 1 | 70 | | 0.011535 | | 6 6 | 1 1 | 113 | | -0.019343 | | 6 6 | 2 1 | 114 | | -0.007270 | | 7 7 | 1 1 | 128 | | 0.019343 | | 7 7 | 2 1 | 129 | | 0.007270 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603410 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603410 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292567 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.292567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.007137 Printed all double excitations greater than 0.199873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3043 % Double Excitation Contribution : 99.6957 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.013128 | | 3 3 | 1 1 | 70 | | 0.013128 | | 5 5 | 1 1 | 85 | | -0.040034 | | 6 6 | 1 1 | 113 | | 0.019577 | | 7 7 | 1 1 | 128 | | 0.019577 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.588156 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.588156 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.319100 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.319100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.011032 Printed all double excitations greater than 0.199696 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347914 9.467220 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347906 9.467017 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.015979754532992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1275 % Double Excitation Contribution : 99.8725 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.011542 | | 3 3 | 1 1 | 70 | | 0.011542 | | 6 6 | 1 1 | 113 | | -0.019363 | | 6 6 | 2 1 | 114 | | -0.007270 | | 7 7 | 1 1 | 128 | | 0.019363 | | 7 7 | 2 1 | 129 | | 0.007270 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603325 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603325 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292699 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.292699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.007142 Printed all double excitations greater than 0.199872 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.867162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8252422752 22.4559846163 2 0.8534260093 23.2229030339 3 0.8661583987 23.5693689742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.538643958419954 @@ 1 2 -198.510460224300459 @@ 1 3 -198.497727834887257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9585 % Double Excitation Contribution (+/-): 0.5476 % / 1.4939 % ||T1||/||T2|| : 6.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.215448 | | 2 2 | 1 1 | 55 | | 0.490101 | | 3 3 | 1 1 | 70 | | 0.490101 | | 5 5 | 1 1 | 85 | | -0.295240 | | 6 6 | 1 1 | 113 | | -0.414895 | | 7 7 | 1 1 | 128 | | -0.414895 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031131 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031131 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051885 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0444 % Double Excitation Contribution (+/-): 0.5324 % / 2.4231 % ||T1||/||T2|| : 5.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.768449 | | 5 5 | 1 1 | 85 | | -0.583632 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048348 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048348 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054253 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7533 % Double Excitation Contribution (+/-): 0.4040 % / 1.8426 % ||T1||/||T2|| : 6.5962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.552571 | | 3 3 | 1 1 | 70 | | -0.552571 | | 6 6 | 1 1 | 113 | | -0.423396 | | 7 7 | 1 1 | 128 | | 0.423396 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033750 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.033750 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053565 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.053565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029978 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= 0.866158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825240 22.455916 2 0.853427 23.222924 3 0.866155 23.569283 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.497731008520816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9585 % Double Excitation Contribution (+/-): 0.5476 % / 1.4939 % ||T1||/||T2|| : 6.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.215450 | | 2 2 | 1 1 | 55 | | 0.490101 | | 3 3 | 1 1 | 70 | | 0.490101 | | 5 5 | 1 1 | 85 | | -0.295238 | | 6 6 | 1 1 | 113 | | -0.414895 | | 7 7 | 1 1 | 128 | | -0.414895 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031131 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031131 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051885 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0444 % Double Excitation Contribution (+/-): 0.5324 % / 2.4231 % ||T1||/||T2|| : 5.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.768449 | | 5 5 | 1 1 | 85 | | -0.583632 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048348 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048348 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054253 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7533 % Double Excitation Contribution (+/-): 0.4040 % / 1.8426 % ||T1||/||T2|| : 6.5962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.552571 | | 3 3 | 1 1 | 70 | | -0.552571 | | 6 6 | 1 1 | 113 | | -0.423396 | | 7 7 | 1 1 | 128 | | 0.423396 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033750 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.033750 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053565 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.053565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029978 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= 0.853427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825238 22.455859 2 0.853471 23.224132 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.510415059855774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9607 % Double Excitation Contribution (+/-): 0.5469 % / 1.4924 % ||T1||/||T2|| : 6.9309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.215562 | | 2 2 | 1 1 | 55 | | 0.490125 | | 3 3 | 1 1 | 70 | | 0.490125 | | 5 5 | 1 1 | 85 | | -0.295131 | | 6 6 | 1 1 | 113 | | -0.414892 | | 7 7 | 1 1 | 128 | | -0.414892 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031117 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031117 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051846 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0468 % Double Excitation Contribution (+/-): 0.5320 % / 2.4213 % ||T1||/||T2|| : 5.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.768443 | | 5 5 | 1 1 | 85 | | -0.583668 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048319 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048319 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054242 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034370 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825233 22.455728 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.538653374804994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9723 % Double Excitation Contribution (+/-): 0.5440 % / 1.4838 % ||T1||/||T2|| : 6.9510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.215038 | | 2 2 | 1 1 | 55 | | 0.490226 | | 3 3 | 1 1 | 70 | | 0.490226 | | 5 5 | 1 1 | 85 | | -0.294470 | | 6 6 | 1 1 | 113 | | -0.415208 | | 7 7 | 1 1 | 128 | | -0.415208 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.030953 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.030953 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051687 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028479 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 8.06993570D-01 7.91819245D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15921468 2 0.75703878 3 0.80699357 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 7.918192D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.816026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592201237 4.3325999591 2 0.7566945394 20.5907058414 3 0.7635829067 20.7781478514 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.204666109934607 @@ 2 2 -198.607191694197155 @@ 2 3 -198.600303326865202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5727 % Double Excitation Contribution : 9.4273 % ||T1||/||T2|| : 3.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.937019 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247979 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190339 Printed all double excitations greater than 0.061408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0969 % Double Excitation Contribution : 15.9031 % ||T1||/||T2|| : 2.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.247121 | | 5 6 | 2 1 | 82 | | 0.873224 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.301945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.183409 Printed all double excitations greater than 0.079757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1624 % Double Excitation Contribution : 89.8376 % ||T1||/||T2|| : 0.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.072185 | | 5 6 | 1 1 | 81 | | 0.239079 | | 5 6 | 2 1 | 82 | | 0.176098 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.883922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.063757 Printed all double excitations greater than 0.189565 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= 0.763583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159364 4.336507 2 0.756780 20.593035 3 0.765145 20.820660 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= 0.765145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159360 4.336407 2 0.756780 20.593038 3 0.765099 20.819389 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.598787728398150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6069 % Double Excitation Contribution : 9.3931 % ||T1||/||T2|| : 3.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.937209 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247412 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190375 Printed all double excitations greater than 0.061296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0527 % Double Excitation Contribution : 12.9473 % ||T1||/||T2|| : 2.5930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.250961 | | 5 6 | 2 1 | 82 | | 0.887910 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247831 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.087424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.186604 Printed all double excitations greater than 0.071965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0762 % Double Excitation Contribution : 90.9238 % ||T1||/||T2|| : 0.3159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.074867 | | 5 6 | 1 1 | 81 | | 0.235775 | | 5 6 | 2 1 | 82 | | 0.148050 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.890203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.060254 Printed all double excitations greater than 0.190708 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= 0.756780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159383 4.337031 2 0.756789 20.593281 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.607097043619831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6122 % Double Excitation Contribution : 9.3878 % ||T1||/||T2|| : 3.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.937238 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247319 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4076 % Double Excitation Contribution : 12.5924 % ||T1||/||T2|| : 2.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.251840 | | 5 6 | 2 1 | 82 | | 0.889516 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.240484 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.088809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.186984 Printed all double excitations greater than 0.070972 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160870 4.377488 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160867 4.377406 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.203019504839176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9447 % Double Excitation Contribution : 9.0553 % ||T1||/||T2|| : 3.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.939073 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.241719 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.064114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190730 Printed all double excitations greater than 0.060184 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.803094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174857397 3.1969496015 2 0.7061686564 19.2158266262 3 0.7348742026 19.9969442730 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.246400493930480 @@ 2 2 -198.657717577208473 @@ 2 3 -198.629012031002048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9182 % Double Excitation Contribution (+/-): 0.2282 % / 1.8536 % ||T1||/||T2|| : 6.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.971029 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098795 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030152 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0785 % Double Excitation Contribution (+/-): 4.2720 % / 80.6495 % ||T1||/||T2|| : 0.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.111068 | | 1 2 | 2 1 | 32 | | -0.151062 | | 1 2 | 6 1 | 36 | | -0.087047 | | 5 6 | 1 1 | 81 | | 0.290808 | | 5 6 | 2 1 | 82 | | 0.095906 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.853009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.077662 Printed all double excitations greater than 0.184306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0665 % Double Excitation Contribution (+/-): 0.5275 % / 2.4060 % ||T1||/||T2|| : 5.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.462767 | | 5 6 | 2 1 | 82 | | 0.851360 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.047728 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.072333 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.040647 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036753 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.044978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034255 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= 0.734874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117634 3.200981 2 0.708354 19.275303 3 0.734895 19.997505 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.628991409122335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9278 % Double Excitation Contribution (+/-): 0.2277 % / 1.8445 % ||T1||/||T2|| : 6.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.971097 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098471 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030100 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2238 % Double Excitation Contribution (+/-): 4.2680 % / 80.5082 % ||T1||/||T2|| : 0.4238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.113625 | | 1 2 | 2 1 | 32 | | -0.152557 | | 1 2 | 6 1 | 36 | | -0.087128 | | 5 6 | 1 1 | 81 | | 0.290687 | | 5 6 | 2 1 | 82 | | 0.096989 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.851972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.078035 Printed all double excitations greater than 0.184148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9919 % Double Excitation Contribution (+/-): 0.5255 % / 2.4826 % ||T1||/||T2|| : 5.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.462277 | | 5 6 | 2 1 | 82 | | 0.851506 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.047044 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.078164 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.040982 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036022 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.043743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034688 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= 0.708354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117693 3.202598 2 0.709181 19.297810 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= 0.709181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117693 3.202586 2 0.709157 19.297155 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.654728812780860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9312 % Double Excitation Contribution (+/-): 0.2276 % / 1.8412 % ||T1||/||T2|| : 6.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.971122 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098351 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030082 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2722 % Double Excitation Contribution (+/-): 4.2670 % / 80.4609 % ||T1||/||T2|| : 0.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.114640 | | 1 2 | 2 1 | 32 | | -0.153166 | | 1 2 | 6 1 | 36 | | -0.087171 | | 5 6 | 1 1 | 81 | | 0.290583 | | 5 6 | 2 1 | 82 | | 0.097095 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.851618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.078159 Printed all double excitations greater than 0.184095 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118879 3.234872 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118879 3.234866 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 -199.245007083795429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9990 % Double Excitation Contribution (+/-): 0.2242 % / 1.7768 % ||T1||/||T2|| : 6.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.971594 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.096056 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.029695 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 8.06993570D-01 7.91819245D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15921468 2 0.75703878 3 0.80699357 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 7.918192D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.816026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592201256 4.3326000111 2 0.7566945389 20.5907058279 3 0.7635829114 20.7781479789 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.204666108024071 @@ 3 2 -198.607191694693370 @@ 3 3 -198.600303322182242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5727 % Double Excitation Contribution : 9.4273 % ||T1||/||T2|| : 3.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.937019 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247979 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190339 Printed all double excitations greater than 0.061408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0969 % Double Excitation Contribution : 15.9031 % ||T1||/||T2|| : 2.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.247121 | | 5 7 | 2 1 | 90 | | 0.873224 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.301945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.183409 Printed all double excitations greater than 0.079757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1624 % Double Excitation Contribution : 89.8376 % ||T1||/||T2|| : 0.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.072185 | | 5 7 | 1 1 | 89 | | 0.239079 | | 5 7 | 2 1 | 90 | | 0.176098 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.883922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.063757 Printed all double excitations greater than 0.189565 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= 0.763583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159364 4.336507 2 0.756780 20.593035 3 0.765145 20.820660 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= 0.765145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159360 4.336407 2 0.756780 20.593038 3 0.765099 20.819389 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.598787727848759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6069 % Double Excitation Contribution : 9.3931 % ||T1||/||T2|| : 3.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.937209 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247412 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190375 Printed all double excitations greater than 0.061296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0527 % Double Excitation Contribution : 12.9473 % ||T1||/||T2|| : 2.5930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.250961 | | 5 7 | 2 1 | 90 | | 0.887910 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247831 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.087424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.186604 Printed all double excitations greater than 0.071965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0762 % Double Excitation Contribution : 90.9238 % ||T1||/||T2|| : 0.3159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.074867 | | 5 7 | 1 1 | 89 | | 0.235775 | | 5 7 | 2 1 | 90 | | 0.148050 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.890203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.060254 Printed all double excitations greater than 0.190708 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= 0.756780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159383 4.337031 2 0.756789 20.593281 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.607097041991381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6122 % Double Excitation Contribution : 9.3878 % ||T1||/||T2|| : 3.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.937238 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247319 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4076 % Double Excitation Contribution : 12.5924 % ||T1||/||T2|| : 2.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.251840 | | 5 7 | 2 1 | 90 | | 0.889516 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.240484 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.088809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.186984 Printed all double excitations greater than 0.070972 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160870 4.377488 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160867 4.377406 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.203019504840682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9447 % Double Excitation Contribution : 9.0553 % ||T1||/||T2|| : 3.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.939073 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.241719 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.064114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190730 Printed all double excitations greater than 0.060184 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.803094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174857397 3.1969496015 2 0.7061686564 19.2158266262 3 0.7348742026 19.9969442730 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.246400493930452 @@ 3 2 -198.657717577208473 @@ 3 3 -198.629012031002020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9182 % Double Excitation Contribution (+/-): 0.2282 % / 1.8536 % ||T1||/||T2|| : 6.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.971029 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098795 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030152 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0785 % Double Excitation Contribution (+/-): 4.2720 % / 80.6495 % ||T1||/||T2|| : 0.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.111068 | | 1 3 | 2 1 | 40 | | -0.151062 | | 1 3 | 6 1 | 44 | | -0.087047 | | 5 7 | 1 1 | 89 | | 0.290808 | | 5 7 | 2 1 | 90 | | 0.095906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.853009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.077662 Printed all double excitations greater than 0.184306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0665 % Double Excitation Contribution (+/-): 0.5275 % / 2.4060 % ||T1||/||T2|| : 5.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.462767 | | 5 7 | 2 1 | 90 | | 0.851360 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.047728 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.072333 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.040647 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036753 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.044978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034255 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= 0.734874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117634 3.200981 2 0.708354 19.275303 3 0.734895 19.997505 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.628991409122307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9278 % Double Excitation Contribution (+/-): 0.2277 % / 1.8445 % ||T1||/||T2|| : 6.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.971097 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098471 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030100 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2238 % Double Excitation Contribution (+/-): 4.2680 % / 80.5082 % ||T1||/||T2|| : 0.4238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.113625 | | 1 3 | 2 1 | 40 | | -0.152557 | | 1 3 | 6 1 | 44 | | -0.087128 | | 5 7 | 1 1 | 89 | | 0.290687 | | 5 7 | 2 1 | 90 | | 0.096989 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.851972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.078035 Printed all double excitations greater than 0.184148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9919 % Double Excitation Contribution (+/-): 0.5255 % / 2.4826 % ||T1||/||T2|| : 5.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.462277 | | 5 7 | 2 1 | 90 | | 0.851506 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.047044 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.078164 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.040982 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036022 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.043743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034688 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= 0.708354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117693 3.202598 2 0.709181 19.297810 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= 0.709181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117693 3.202586 2 0.709157 19.297155 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.654728812780888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9312 % Double Excitation Contribution (+/-): 0.2276 % / 1.8412 % ||T1||/||T2|| : 6.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.971122 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098351 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030082 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2722 % Double Excitation Contribution (+/-): 4.2670 % / 80.4609 % ||T1||/||T2|| : 0.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.114640 | | 1 3 | 2 1 | 40 | | -0.153166 | | 1 3 | 6 1 | 44 | | -0.087171 | | 5 7 | 1 1 | 89 | | 0.290583 | | 5 7 | 2 1 | 90 | | 0.097095 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.851618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.078159 Printed all double excitations greater than 0.184095 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118879 3.234872 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118879 3.234866 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 -199.245007083795400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9990 % Double Excitation Contribution (+/-): 0.2242 % / 1.7768 % ||T1||/||T2|| : 6.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.971594 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.096056 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.029695 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028291 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.892533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3318307229 9.0295732943 2 0.7621354844 20.7387614852 3 0.8916283360 24.2624412231 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.032055510674923 @@ 4 2 -198.601750749235975 @@ 4 3 -198.472257897613503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0611 % Double Excitation Contribution : 99.9389 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007813 | | 3 2 | 1 1 | 17 | | -0.007813 | | 6 7 | 1 1 | 70 | | -0.013310 | | 6 7 | 2 1 | 71 | | -0.005241 | | 7 6 | 1 1 | 55 | | -0.013310 | | 7 6 | 2 1 | 56 | | -0.005241 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.882920 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.410437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.004942 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7474 % Double Excitation Contribution : 99.2526 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.054573 | | 3 2 | 1 1 | 17 | | -0.054573 | | 6 7 | 1 1 | 70 | | 0.024636 | | 7 6 | 1 1 | 55 | | 0.024636 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.406258 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.876116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.017290 Printed all double excitations greater than 0.199251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7708 % Double Excitation Contribution : 8.2292 % ||T1||/||T2|| : 3.3394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.554117 | | 3 2 | 1 1 | 17 | | 0.554165 | | 6 7 | 1 1 | 70 | | -0.386915 | | 7 6 | 1 1 | 55 | | -0.386949 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.059187 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059182 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.060227 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.114907 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.114897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191594 Printed all double excitations greater than 0.057373 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= 0.891628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331861 9.030404 2 0.762199 20.740488 3 0.891628 24.262437 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.472258065426075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0611 % Double Excitation Contribution : 99.9389 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007813 | | 3 2 | 1 1 | 17 | | -0.007813 | | 6 7 | 1 1 | 70 | | -0.013311 | | 6 7 | 2 1 | 71 | | -0.005241 | | 7 6 | 1 1 | 55 | | -0.013311 | | 7 6 | 2 1 | 56 | | -0.005241 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.882907 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.410467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.004942 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7483 % Double Excitation Contribution : 99.2517 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.054604 | | 3 2 | 1 1 | 17 | | -0.054604 | | 6 7 | 1 1 | 70 | | 0.024658 | | 7 6 | 1 1 | 55 | | 0.024658 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.406287 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.876097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.017301 Printed all double excitations greater than 0.199250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7704 % Double Excitation Contribution : 8.2296 % ||T1||/||T2|| : 3.3394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.554116 | | 3 2 | 1 1 | 17 | | 0.554164 | | 6 7 | 1 1 | 70 | | -0.386914 | | 7 6 | 1 1 | 55 | | -0.386948 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.059187 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059182 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.060255 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.114907 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.114897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191594 Printed all double excitations greater than 0.057374 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= 0.762199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336077 9.145125 2 0.770848 20.975845 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= 0.770848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335804 9.137699 2 0.770294 20.960766 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= 0.770294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335822 9.138177 2 0.770330 20.961735 Converged root to diff. -0.000036 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.593556622234956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0626 % Double Excitation Contribution : 99.9374 % ||T1||/||T2|| : 0.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007963 | | 3 2 | 1 1 | 17 | | -0.007963 | | 6 7 | 1 1 | 70 | | -0.013495 | | 6 7 | 2 1 | 71 | | -0.005249 | | 7 6 | 1 1 | 55 | | -0.013495 | | 7 6 | 2 1 | 56 | | -0.005249 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.880873 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.414315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.005003 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8776 % Double Excitation Contribution : 99.1224 % ||T1||/||T2|| : 0.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.058932 | | 3 2 | 1 1 | 17 | | -0.058932 | | 6 7 | 1 1 | 70 | | 0.027455 | | 7 6 | 1 1 | 55 | | 0.027455 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.408668 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.873158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.018736 Printed all double excitations greater than 0.199120 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348219 9.475512 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347898 9.466778 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347906 9.467005 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.015980190901644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0671 % Double Excitation Contribution : 99.9329 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.008378 | | 3 2 | 1 1 | 17 | | -0.008378 | | 6 7 | 1 1 | 70 | | -0.014044 | | 6 7 | 2 1 | 71 | | -0.005274 | | 7 6 | 1 1 | 55 | | -0.014044 | | 7 6 | 2 1 | 56 | | -0.005274 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.875313 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.424681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.005181 Printed all double excitations greater than 0.199933 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.889444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3130126696 8.5175080140 2 0.6880118334 18.7217543406 3 0.8661662732 23.5695832508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.050873564044110 @@ 4 2 -198.675874400168766 @@ 4 3 -198.497719960364975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2234 % Double Excitation Contribution (+/-): 0.1156 % / 99.6610 % ||T1||/||T2|| : 0.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.013070 | | 3 2 | 1 1 | 17 | | -0.013070 | | 6 7 | 1 1 | 70 | | 0.026045 | | 6 7 | 2 1 | 71 | | 0.010753 | | 6 7 | 6 1 | 75 | | 0.009531 | | 7 6 | 1 1 | 55 | | -0.026045 | | 7 6 | 2 1 | 56 | | -0.010753 | | 7 6 | 6 1 | 60 | | -0.009531 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.913367 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.333465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.009453 Printed all double excitations greater than 0.199776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2759 % Double Excitation Contribution (+/-): 0.1140 % / 98.6101 % ||T1||/||T2|| : 0.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.072879 | | 3 2 | 1 1 | 17 | | -0.072879 | | 6 7 | 1 1 | 70 | | -0.024541 | | 7 6 | 1 1 | 55 | | 0.024541 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.330335 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.905599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.022591 Printed all double excitations greater than 0.198720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7435 % Double Excitation Contribution (+/-): 0.4045 % / 1.8520 % ||T1||/||T2|| : 6.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.552608 | | 3 2 | 1 1 | 17 | | 0.552608 | | 6 7 | 1 1 | 70 | | -0.423290 | | 7 6 | 1 1 | 55 | | -0.423290 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033845 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033845 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.053685 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.053685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030043 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= 0.866166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313896 8.541531 2 0.689615 18.765372 3 0.866153 23.569229 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.497732987916123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2246 % Double Excitation Contribution (+/-): 0.1155 % / 99.6599 % ||T1||/||T2|| : 0.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.013118 | | 3 2 | 1 1 | 17 | | -0.013118 | | 6 7 | 1 1 | 70 | | 0.026130 | | 6 7 | 2 1 | 71 | | 0.010758 | | 6 7 | 6 1 | 75 | | 0.009529 | | 7 6 | 1 1 | 55 | | -0.026130 | | 7 6 | 2 1 | 56 | | -0.010758 | | 7 6 | 6 1 | 60 | | -0.009529 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.912864 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.334678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.009478 Printed all double excitations greater than 0.199775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3038 % Double Excitation Contribution (+/-): 0.1138 % / 98.5824 % ||T1||/||T2|| : 0.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.073640 | | 3 2 | 1 1 | 17 | | -0.073640 | | 6 7 | 1 1 | 70 | | -0.025034 | | 7 6 | 1 1 | 55 | | 0.025034 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.331266 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.904916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.022837 Printed all double excitations greater than 0.198692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7492 % Double Excitation Contribution (+/-): 0.4036 % / 1.8472 % ||T1||/||T2|| : 6.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.552647 | | 3 2 | 1 1 | 17 | | 0.552647 | | 6 7 | 1 1 | 70 | | -0.423274 | | 7 6 | 1 1 | 55 | | -0.423274 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033793 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033793 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.053588 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.053588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030005 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= 0.689615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320206 8.713248 2 0.700986 19.074793 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= 0.700986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319818 8.702701 2 0.700293 19.055943 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= 0.700293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319842 8.703344 2 0.700335 19.057077 Converged root to diff. -0.000042 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.663551509158168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2327 % Double Excitation Contribution (+/-): 0.1150 % / 99.6524 % ||T1||/||T2|| : 0.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.013472 | | 3 2 | 1 1 | 17 | | -0.013472 | | 6 7 | 1 1 | 70 | | 0.026686 | | 6 7 | 2 1 | 71 | | 0.010787 | | 7 6 | 1 1 | 55 | | -0.026686 | | 7 6 | 2 1 | 56 | | -0.010787 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.909561 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.342489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.009647 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5105 % Double Excitation Contribution (+/-): 0.1135 % / 98.3760 % ||T1||/||T2|| : 0.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.079005 | | 3 2 | 1 1 | 17 | | -0.079005 | | 6 7 | 1 1 | 70 | | -0.028564 | | 7 6 | 1 1 | 55 | | 0.028564 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.337203 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.900328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.024581 Printed all double excitations greater than 0.198484 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331628 9.024046 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331294 9.014978 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331304 9.015235 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.032582446295464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2483 % Double Excitation Contribution (+/-): 0.1141 % / 99.6377 % ||T1||/||T2|| : 0.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.014118 | | 3 2 | 1 1 | 17 | | -0.014118 | | 6 7 | 1 1 | 70 | | 0.027731 | | 6 7 | 2 1 | 71 | | 0.010846 | | 7 6 | 1 1 | 55 | | -0.027731 | | 7 6 | 2 1 | 56 | | -0.010846 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.903703 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.355959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.009965 Printed all double excitations greater than 0.199752 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.858963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5254386739 14.2979136338 2 0.7109355310 19.3455398816 3 0.7725542938 21.0222717105 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.838447559720464 @@ 5 2 -198.652950702640112 @@ 5 3 -198.591331939845020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3545 % Double Excitation Contribution : 6.6455 % ||T1||/||T2|| : 3.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.209021 | | 3 7 | 1 1 | 129 | | -0.209021 | | 5 1 | 1 2 | 29 | | 0.900712 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117859 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.100156 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.100156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3111 % Double Excitation Contribution : 98.6889 % ||T1||/||T2|| : 0.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.076858 | | 3 7 | 1 1 | 129 | | -0.076858 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.679299 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.679299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.022900 Printed all double excitations greater than 0.198685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6493 % Double Excitation Contribution : 94.3507 % ||T1||/||T2|| : 0.2447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.184911 | | 5 1 | 1 2 | 29 | | 0.131754 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.650816 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.650816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.047536 Printed all double excitations greater than 0.194269 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= 0.772554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526239 14.319681 2 0.717139 19.514348 3 0.777907 21.167918 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= 0.777907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526191 14.318379 2 0.716766 19.504204 3 0.777585 21.159169 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= 0.777585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526193 14.318452 2 0.716789 19.504813 3 0.777605 21.159696 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.586281673568692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4146 % Double Excitation Contribution : 6.5854 % ||T1||/||T2|| : 3.7663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.210409 | | 3 7 | 1 1 | 129 | | -0.210409 | | 5 1 | 1 2 | 29 | | 0.900292 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117994 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.098630 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.098630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5698 % Double Excitation Contribution : 98.4302 % ||T1||/||T2|| : 0.1263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.084489 | | 3 7 | 1 1 | 129 | | -0.084489 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.677808 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.677808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.025058 Printed all double excitations greater than 0.198424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7926 % Double Excitation Contribution : 94.2074 % ||T1||/||T2|| : 0.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.187353 | | 5 1 | 1 2 | 29 | | 0.130560 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.649678 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.649678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.048136 Printed all double excitations greater than 0.194121 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= 0.716789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526726 14.332947 2 0.720941 19.617794 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= 0.720941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526691 14.331984 2 0.720663 19.610240 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= 0.720663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526693 14.332045 2 0.720682 19.610745 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.643204611912182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4545 % Double Excitation Contribution : 6.5455 % ||T1||/||T2|| : 3.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.211352 | | 3 7 | 1 1 | 129 | | -0.211352 | | 5 1 | 1 2 | 29 | | 0.900003 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.118058 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.097619 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.097619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193344 Printed all double excitations greater than 0.051168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7841 % Double Excitation Contribution : 98.2159 % ||T1||/||T2|| : 0.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.090343 | | 3 7 | 1 1 | 129 | | -0.090343 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.676660 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.676660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.026714 Printed all double excitations greater than 0.198208 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528248 14.374363 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528237 14.374069 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.835648901370064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5695 % Double Excitation Contribution : 6.4305 % ||T1||/||T2|| : 3.8146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.214125 | | 3 7 | 1 1 | 129 | | -0.214125 | | 5 1 | 1 2 | 29 | | 0.899112 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.118242 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.094695 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.094695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193463 Printed all double excitations greater than 0.050717 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.539222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2478858152 6.7453161586 2 0.3904604535 10.6249694192 3 0.3929433869 10.6925334749 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.116000418366241 @@ 5 2 -198.973425780096676 @@ 5 3 -198.970942846661245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3611 % Double Excitation Contribution (+/-): 0.1273 % / 0.5116 % ||T1||/||T2|| : 12.4710 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 | | 0.974053 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003354 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008956 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010706 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004541 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011583 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005760 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004076 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008426 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003274 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003412 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006131 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008124 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005192 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011758 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003451 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004027 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005696 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003287 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005696 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003287 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009513 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009945 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003219 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003219 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011116 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003713 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005950 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003381 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008426 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013070 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005517 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003237 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004734 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003381 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007128 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004653 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003814 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003761 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004756 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005984 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003462 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003814 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003761 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004756 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005984 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003462 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005121 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003405 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004005 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003600 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003720 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003252 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005121 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003405 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004005 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004612 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003975 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003392 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003202 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004111 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003975 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003392 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003202 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004111 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003963 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004941 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004348 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004341 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005752 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003461 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004068 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006550 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009864 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004348 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004341 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005752 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003461 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006550 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009864 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004068 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008018 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004321 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004681 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003862 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010020 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003257 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004374 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010978 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004990 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004536 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006070 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003525 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008018 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004321 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004681 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003862 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010020 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003257 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004374 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010978 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004990 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004536 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006070 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3879 % Double Excitation Contribution (+/-): 0.1073 % / 99.5048 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.036641 | | 3 7 | 1 1 | 129 | | 0.036641 | | 6 2 | 1 1 | 57 | | -0.018167 | | 7 3 | 1 1 | 72 | | 0.018167 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687435 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.012456 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8108 % Double Excitation Contribution (+/-): 0.1027 % / 99.0865 % ||T1||/||T2|| : 0.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.037352 | | 3 7 | 1 1 | 129 | | -0.037352 | | 5 1 | 1 2 | 29 | | 0.061233 | | 6 2 | 1 1 | 57 | | -0.018078 | | 7 3 | 1 1 | 72 | | -0.018078 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685917 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.018009 Printed all double excitations greater than 0.199188 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= 0.392943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248123 6.751782 2 0.393823 10.716464 3 0.396288 10.783542 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= 0.396288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248119 6.751672 2 0.393748 10.714440 3 0.396214 10.781530 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.967672274407818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3638 % Double Excitation Contribution (+/-): 0.1270 % / 0.5092 % ||T1||/||T2|| : 12.4977 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 | | 0.974058 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003353 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008935 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010679 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004535 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011572 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005758 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004075 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008414 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003268 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003410 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006111 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008116 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005188 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011742 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003443 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004026 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005673 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003286 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005673 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003286 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009500 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009927 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003216 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003216 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011108 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003712 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005948 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004563 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008414 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013025 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005501 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003234 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004725 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007116 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004647 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003794 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003758 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004735 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005959 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003458 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003794 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003758 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004735 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005959 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003458 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005115 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003604 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003721 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003246 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005115 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004610 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003978 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003388 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003201 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004117 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003978 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003388 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003201 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004117 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004940 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004339 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004337 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005758 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003460 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006537 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009846 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004339 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004337 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005758 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003460 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006537 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009846 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007990 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004319 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004670 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009983 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003254 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004355 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010733 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004931 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004519 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006059 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003521 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007990 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004319 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004670 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009983 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003254 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004355 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010733 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004931 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004519 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006059 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3983 % Double Excitation Contribution (+/-): 0.1069 % / 99.4948 % ||T1||/||T2|| : 0.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.037246 | | 3 7 | 1 1 | 129 | | 0.037246 | | 6 2 | 1 1 | 57 | | -0.018336 | | 7 3 | 1 1 | 72 | | 0.018336 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687341 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.012622 Printed all double excitations greater than 0.199601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8083 % Double Excitation Contribution (+/-): 0.1023 % / 99.0894 % ||T1||/||T2|| : 0.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.037998 | | 3 7 | 1 1 | 129 | | -0.037998 | | 5 1 | 1 2 | 29 | | 0.060106 | | 6 2 | 1 1 | 57 | | -0.018223 | | 7 3 | 1 1 | 72 | | -0.018223 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685867 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.017982 Printed all double excitations greater than 0.199190 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= 0.393748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248122 6.751754 2 0.393805 10.715977 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.970081297448189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3638 % Double Excitation Contribution (+/-): 0.1270 % / 0.5092 % ||T1||/||T2|| : 12.4977 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 | | 0.974058 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003353 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008935 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010679 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004535 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011572 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005758 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004075 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008414 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003268 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003410 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006111 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008116 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005188 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011742 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003443 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004026 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005673 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003286 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005673 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003286 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009500 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009927 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003216 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003216 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011108 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003712 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005948 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004563 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008414 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013025 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005501 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003234 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004725 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007116 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004647 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003794 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003758 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004735 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005959 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003458 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003794 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003758 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004735 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005959 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003458 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005115 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003604 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003721 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003246 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005115 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004610 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003978 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003388 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003201 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004117 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003978 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003388 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003201 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004117 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004940 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004339 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004337 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005758 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003460 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006537 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009846 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004339 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004337 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005758 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003460 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006537 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009846 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007990 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004319 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004670 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009983 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003254 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004355 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010733 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004931 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004519 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006059 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003521 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007990 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004319 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004670 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009983 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003254 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004355 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010733 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004931 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004519 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006059 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3983 % Double Excitation Contribution (+/-): 0.1069 % / 99.4948 % ||T1||/||T2|| : 0.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.037246 | | 3 7 | 1 1 | 129 | | 0.037246 | | 6 2 | 1 1 | 57 | | -0.018336 | | 7 3 | 1 1 | 72 | | 0.018336 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687341 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.012622 Printed all double excitations greater than 0.199601 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248346 6.757832 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248346 6.757825 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 -199.115540733114585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.1267 % / 0.5075 % ||T1||/||T2|| : 12.5170 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 | | 0.974060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003352 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008914 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010653 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004530 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011561 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005755 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004074 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008401 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003262 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003407 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006093 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008108 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005184 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011726 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003436 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004025 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005651 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003284 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005651 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003284 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009485 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009909 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003213 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003213 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011099 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003710 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005946 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004561 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008401 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012977 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005486 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003231 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004716 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007103 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004641 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003775 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003755 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004716 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005936 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003454 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003775 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003755 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004716 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005936 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003454 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005111 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003607 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003722 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003240 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005111 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004607 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003979 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003384 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003200 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004121 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003979 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003384 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003200 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004121 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003970 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004941 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004331 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004333 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005763 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003459 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006524 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009830 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004331 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004333 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005763 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003459 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006524 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009830 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007956 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004315 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004661 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003853 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009941 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003249 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003582 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004337 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010665 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004891 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004503 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006048 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003516 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007956 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004315 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004661 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003853 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009941 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003249 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003582 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004337 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010665 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004891 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004503 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006048 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003185 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.807448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589499081 7.0463854400 2 0.6623614400 18.0237716291 3 0.6833184447 18.5940407366 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.104936325519219 @@ 6 2 -198.701524793627897 @@ 6 3 -198.680567788900674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9497 % Double Excitation Contribution : 20.0503 % ||T1||/||T2|| : 1.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.880545 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.396453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.178829 Printed all double excitations greater than 0.089555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7161 % Double Excitation Contribution : 85.2839 % ||T1||/||T2|| : 0.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.098232 | | 5 2 | 1 1 | 31 | | 0.357060 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.076723 Printed all double excitations greater than 0.184699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5095 % Double Excitation Contribution : 7.4905 % ||T1||/||T2|| : 3.5143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.948527 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.054875 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.156759 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.057517 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.060746 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.060554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192364 Printed all double excitations greater than 0.054738 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= 0.683318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259564 7.063088 2 0.666065 18.124546 3 0.683192 18.590596 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= 0.683192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259564 7.063103 2 0.666069 18.124646 3 0.683192 18.590587 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.680694727426584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2263 % Double Excitation Contribution : 19.7737 % ||T1||/||T2|| : 2.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.882105 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.393220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.179138 Printed all double excitations greater than 0.088935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6581 % Double Excitation Contribution : 85.3419 % ||T1||/||T2|| : 0.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.099257 | | 5 2 | 1 1 | 31 | | 0.355088 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.076572 Printed all double excitations greater than 0.184761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5863 % Double Excitation Contribution : 7.4137 % ||T1||/||T2|| : 3.5339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.948945 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.054623 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.155310 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056966 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.060264 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054456 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= 0.666069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259646 7.065324 2 0.666561 18.138043 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= 0.666561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259644 7.065263 2 0.666547 18.137660 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.697339489369369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2617 % Double Excitation Contribution : 19.7383 % ||T1||/||T2|| : 2.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.882304 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.392806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.179178 Printed all double excitations greater than 0.088856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6500 % Double Excitation Contribution : 85.3500 % ||T1||/||T2|| : 0.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.099533 | | 5 2 | 1 1 | 31 | | 0.354845 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.076551 Printed all double excitations greater than 0.184770 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261449 7.114387 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261442 7.114195 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.102444376665943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0210 % Double Excitation Contribution : 18.9790 % ||T1||/||T2|| : 2.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.886569 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.383819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.180023 Printed all double excitations greater than 0.087130 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.738809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410383619 6.5589874762 2 0.5848386380 15.9142688796 3 0.6683782631 18.1874977160 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.122847871659104 @@ 6 2 -198.779047595598627 @@ 6 3 -198.695507970461307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0427 % Double Excitation Contribution (+/-): 0.1770 % / 3.7804 % ||T1||/||T2|| : 4.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.962436 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.166706 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7957 % Double Excitation Contribution (+/-): 2.8049 % / 69.3994 % ||T1||/||T2|| : 0.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.168654 | | 5 2 | 1 1 | 31 | | 0.475397 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.105443 Printed all double excitations greater than 0.169946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4758 % Double Excitation Contribution (+/-): 0.6864 % / 1.8378 % ||T1||/||T2|| : 6.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.967368 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.077951 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057639 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.032210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031776 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= 0.668378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241279 6.565523 2 0.587086 15.975433 3 0.668301 18.185391 Converged root to diff. 0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.695585394764294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0800 % Double Excitation Contribution (+/-): 0.1768 % / 3.7433 % ||T1||/||T2|| : 4.9507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.962648 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.165698 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7539 % Double Excitation Contribution (+/-): 2.8026 % / 69.4435 % ||T1||/||T2|| : 0.6198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.170413 | | 5 2 | 1 1 | 31 | | 0.474121 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.105364 Printed all double excitations greater than 0.169995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4918 % Double Excitation Contribution (+/-): 0.6804 % / 1.8279 % ||T1||/||T2|| : 6.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.967456 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.077564 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057301 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.032020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031675 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= 0.587086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241550 6.572896 2 0.589581 16.043326 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= 0.589581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241547 6.572819 2 0.589510 16.041376 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.774376484743783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution (+/-): 0.1766 % / 3.7037 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.962875 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.164624 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7084 % Double Excitation Contribution (+/-): 2.7993 % / 69.4923 % ||T1||/||T2|| : 0.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.172395 | | 5 2 | 1 1 | 31 | | 0.472709 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.105278 Printed all double excitations greater than 0.170049 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242620 6.602015 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242620 6.602023 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 -199.121266342791955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2693 % Double Excitation Contribution (+/-): 0.1762 % / 3.5546 % ||T1||/||T2|| : 5.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.963726 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.160502 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038630 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.807448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589499081 7.0463854400 2 0.6623614400 18.0237716291 3 0.6833184447 18.5940407366 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.104936325519219 @@ 7 2 -198.701524793627868 @@ 7 3 -198.680567788900646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9497 % Double Excitation Contribution : 20.0503 % ||T1||/||T2|| : 1.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.880545 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.396453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.178829 Printed all double excitations greater than 0.089555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7161 % Double Excitation Contribution : 85.2839 % ||T1||/||T2|| : 0.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.098232 | | 5 3 | 1 1 | 39 | | 0.357060 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.076723 Printed all double excitations greater than 0.184699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5095 % Double Excitation Contribution : 7.4905 % ||T1||/||T2|| : 3.5143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.948527 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.054875 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.156759 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.057517 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.060746 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.060554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192364 Printed all double excitations greater than 0.054738 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= 0.683318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259564 7.063088 2 0.666065 18.124546 3 0.683192 18.590596 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= 0.683192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259564 7.063103 2 0.666069 18.124646 3 0.683192 18.590587 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.680694727426555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2263 % Double Excitation Contribution : 19.7737 % ||T1||/||T2|| : 2.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.882105 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.393220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.179138 Printed all double excitations greater than 0.088935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6581 % Double Excitation Contribution : 85.3419 % ||T1||/||T2|| : 0.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.099257 | | 5 3 | 1 1 | 39 | | 0.355088 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.076572 Printed all double excitations greater than 0.184761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5863 % Double Excitation Contribution : 7.4137 % ||T1||/||T2|| : 3.5339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.948945 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.054623 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.155310 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056966 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.060264 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054456 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= 0.666069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259646 7.065324 2 0.666561 18.138043 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= 0.666561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259644 7.065263 2 0.666547 18.137660 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.697339489369341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2617 % Double Excitation Contribution : 19.7383 % ||T1||/||T2|| : 2.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.882304 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.392806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.179178 Printed all double excitations greater than 0.088856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6500 % Double Excitation Contribution : 85.3500 % ||T1||/||T2|| : 0.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.099533 | | 5 3 | 1 1 | 39 | | 0.354845 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.076551 Printed all double excitations greater than 0.184770 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261449 7.114387 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261442 7.114195 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.102444376665943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0210 % Double Excitation Contribution : 18.9790 % ||T1||/||T2|| : 2.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.886569 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.383819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.180023 Printed all double excitations greater than 0.087130 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.738809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410383619 6.5589874762 2 0.5848386380 15.9142688796 3 0.6683782631 18.1874977160 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.122847871659104 @@ 7 2 -198.779047595598627 @@ 7 3 -198.695507970461279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0427 % Double Excitation Contribution (+/-): 0.1770 % / 3.7804 % ||T1||/||T2|| : 4.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.962436 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.166706 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7957 % Double Excitation Contribution (+/-): 2.8049 % / 69.3994 % ||T1||/||T2|| : 0.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.168654 | | 5 3 | 1 1 | 39 | | 0.475397 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.105443 Printed all double excitations greater than 0.169946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4758 % Double Excitation Contribution (+/-): 0.6864 % / 1.8378 % ||T1||/||T2|| : 6.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.967368 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.077951 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057639 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.032210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031776 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= 0.668378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241279 6.565523 2 0.587086 15.975433 3 0.668301 18.185391 Converged root to diff. 0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.695585394764265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0800 % Double Excitation Contribution (+/-): 0.1768 % / 3.7433 % ||T1||/||T2|| : 4.9507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.962648 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.165698 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7539 % Double Excitation Contribution (+/-): 2.8026 % / 69.4435 % ||T1||/||T2|| : 0.6198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.170413 | | 5 3 | 1 1 | 39 | | 0.474121 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.105364 Printed all double excitations greater than 0.169995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4918 % Double Excitation Contribution (+/-): 0.6804 % / 1.8279 % ||T1||/||T2|| : 6.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.967456 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.077564 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057301 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.032020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031675 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= 0.587086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241550 6.572896 2 0.589581 16.043326 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= 0.589581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241547 6.572819 2 0.589510 16.041376 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.774376484743783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution (+/-): 0.1766 % / 3.7037 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.962875 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.164624 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7084 % Double Excitation Contribution (+/-): 2.7993 % / 69.4923 % ||T1||/||T2|| : 0.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.172395 | | 5 3 | 1 1 | 39 | | 0.472709 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.105278 Printed all double excitations greater than 0.170049 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242620 6.602015 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242620 6.602023 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 -199.121266342791955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2693 % Double Excitation Contribution (+/-): 0.1762 % / 3.5546 % ||T1||/||T2|| : 5.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.963726 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.160502 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038630 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.790386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812889568 10.3754002996 2 0.7158908950 19.4803821974 3 0.7886694319 21.4607869273 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.982597276763642 @@ 8 2 -198.647995338560861 @@ 8 3 -198.575216801660730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0889 % Double Excitation Contribution : 99.9111 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.017222 | | 3 6 | 1 1 | 55 | | 0.017222 | | 6 3 | 1 1 | 32 | | -0.009082 | | 7 2 | 1 1 | 17 | | 0.009082 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688912 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.005963 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5262 % Double Excitation Contribution : 98.4738 % ||T1||/||T2|| : 0.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.083246 | | 3 6 | 1 1 | 55 | | -0.083246 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.678049 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.678049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.024708 Printed all double excitations greater than 0.198468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1629 % Double Excitation Contribution : 7.8371 % ||T1||/||T2|| : 3.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.674023 | | 3 6 | 1 1 | 55 | | 0.674023 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.114011 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.114011 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.065643 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.065643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055990 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= 0.788669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381334 10.376625 2 0.716012 19.483680 3 0.788667 21.460721 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.575219225926929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0889 % Double Excitation Contribution : 99.9111 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.017222 | | 3 6 | 1 1 | 55 | | 0.017222 | | 6 3 | 1 1 | 32 | | -0.009082 | | 7 2 | 1 1 | 17 | | 0.009082 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688912 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.005963 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5321 % Double Excitation Contribution : 98.4679 % ||T1||/||T2|| : 0.1247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.083419 | | 3 6 | 1 1 | 55 | | -0.083419 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.678026 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.678026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.024756 Printed all double excitations greater than 0.198462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1603 % Double Excitation Contribution : 7.8397 % ||T1||/||T2|| : 3.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.674014 | | 3 6 | 1 1 | 55 | | 0.674014 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.114011 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.114011 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.065746 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.065746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.055999 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= 0.716012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383211 10.427699 2 0.720993 19.619205 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= 0.720993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383084 10.424248 2 0.720660 19.610150 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= 0.720660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383093 10.424479 2 0.720682 19.610755 Converged root to diff. -0.000022 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.643204233676727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0904 % Double Excitation Contribution : 99.9096 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.017396 | | 3 6 | 1 1 | 55 | | 0.017396 | | 6 3 | 1 1 | 32 | | -0.009143 | | 7 2 | 1 1 | 17 | | 0.009143 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688866 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.006012 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7815 % Double Excitation Contribution : 98.2185 % ||T1||/||T2|| : 0.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.090272 | | 3 6 | 1 1 | 55 | | -0.090272 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.676667 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.676667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.026695 Printed all double excitations greater than 0.198210 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391162 10.644066 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390981 10.639136 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390985 10.639247 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.972901091024539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0963 % Double Excitation Contribution : 99.9037 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.018109 | | 3 6 | 1 1 | 55 | | 0.018109 | | 6 3 | 1 1 | 32 | | -0.009349 | | 7 2 | 1 1 | 17 | | 0.009349 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688691 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.006207 Printed all double excitations greater than 0.199904 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.789086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3842654156 10.4563938616 2 0.6273904724 17.0721631932 3 0.7731126234 21.0374646340 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.979620818037631 @@ 8 2 -198.736495761241002 @@ 8 3 -198.590773610163950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3683 % Double Excitation Contribution (+/-): 0.1082 % / 99.5235 % ||T1||/||T2|| : 0.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.035473 | | 3 6 | 1 1 | 55 | | -0.035473 | | 6 3 | 1 1 | 32 | | -0.017846 | | 7 2 | 1 1 | 17 | | -0.017846 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687627 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.012138 Printed all double excitations greater than 0.199631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2946 % Double Excitation Contribution (+/-): 0.1257 % / 98.5797 % ||T1||/||T2|| : 0.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.071438 | | 3 6 | 1 1 | 55 | | -0.071438 | | 6 3 | 1 1 | 32 | | -0.029595 | | 7 2 | 1 1 | 17 | | 0.029595 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.680027 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.680027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.022756 Printed all double excitations greater than 0.198701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7039 % Double Excitation Contribution (+/-): 0.6196 % / 1.6766 % ||T1||/||T2|| : 6.5231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689187 | | 3 6 | 1 1 | 55 | | 0.689187 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.057163 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057163 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.041476 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.041476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030306 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= 0.773113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384680 10.467671 2 0.628572 17.104304 3 0.773095 21.036975 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.590791592264253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3696 % Double Excitation Contribution (+/-): 0.1081 % / 99.5222 % ||T1||/||T2|| : 0.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.035553 | | 3 6 | 1 1 | 55 | | -0.035553 | | 6 3 | 1 1 | 32 | | -0.017867 | | 7 2 | 1 1 | 17 | | -0.017867 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687618 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.012160 Printed all double excitations greater than 0.199630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3195 % Double Excitation Contribution (+/-): 0.1256 % / 98.5550 % ||T1||/||T2|| : 0.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.072205 | | 3 6 | 1 1 | 55 | | -0.072205 | | 6 3 | 1 1 | 32 | | -0.029784 | | 7 2 | 1 1 | 17 | | 0.029784 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.679840 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.679840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.022974 Printed all double excitations greater than 0.198676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7071 % Double Excitation Contribution (+/-): 0.6186 % / 1.6743 % ||T1||/||T2|| : 6.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689206 | | 3 6 | 1 1 | 55 | | 0.689206 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.057119 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057119 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.041441 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.041441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030285 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= 0.628572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388314 10.566559 2 0.638684 17.379473 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= 0.638684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388066 10.559824 2 0.638009 17.361118 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= 0.638009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388083 10.560271 2 0.638054 17.362328 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.725832398187748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3805 % Double Excitation Contribution (+/-): 0.1076 % / 99.5119 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.036208 | | 3 6 | 1 1 | 55 | | -0.036208 | | 6 3 | 1 1 | 32 | | -0.018046 | | 7 2 | 1 1 | 17 | | -0.018046 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687505 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.012337 Printed all double excitations greater than 0.199619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5451 % Double Excitation Contribution (+/-): 0.1258 % / 98.3291 % ||T1||/||T2|| : 0.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.078891 | | 3 6 | 1 1 | 55 | | -0.078891 | | 6 3 | 1 1 | 32 | | -0.031327 | | 7 2 | 1 1 | 17 | | 0.031327 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.678251 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.678251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.024860 Printed all double excitations greater than 0.198449 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393931 10.719421 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393802 10.715886 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393804 10.715965 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 -198.970081771478590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3986 % Double Excitation Contribution (+/-): 0.1069 % / 99.4945 % ||T1||/||T2|| : 0.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.037261 | | 3 6 | 1 1 | 55 | | -0.037261 | | 6 3 | 1 1 | 32 | | -0.018345 | | 7 2 | 1 1 | 17 | | -0.018345 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687338 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.012627 Printed all double excitations greater than 0.199601 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7661907968 Total MP2 energy: -199.3422483928 Total CC2 energy: -199.3510853116 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8840645 | 24.05662 | 194029.726 | 94.49 | | ^1Ag | 2 | 0.8865147 | 24.12329 | 194567.491 | 95.05 | | ^1Ag | 3 | 0.8973811 | 24.41898 | 196952.378 | 93.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8265193 | 22.49074 | 181400.026 | 98.77 | | ^3Ag | 2 | 0.8642661 | 23.51788 | 189684.481 | 98.49 | | ^3Ag | 3 | 0.8646944 | 23.52953 | 189778.478 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1682929 | 4.57948 | 36936.027 | 95.38 | | ^1B3u | 2 | 0.7420531 | 20.19229 | 162861.836 | 93.68 | | ^1B3u | 3 | 0.7886555 | 21.46041 | 173089.877 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1229767 | 3.34637 | 26990.261 | 98.71 | | ^3B3u | 2 | 0.7269682 | 19.78181 | 159551.074 | 98.04 | | ^3B3u | 3 | 0.7727480 | 21.02754 | 169598.580 | 96.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1682929 | 4.57948 | 36936.027 | 95.38 | | ^1B2u | 2 | 0.7420531 | 20.19229 | 162861.836 | 93.68 | | ^1B2u | 3 | 0.7886555 | 21.46041 | 173089.877 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1229767 | 3.34637 | 26990.261 | 98.71 | | ^3B2u | 2 | 0.7269682 | 19.78181 | 159551.074 | 98.04 | | ^3B2u | 3 | 0.7727480 | 21.02754 | 169598.580 | 96.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8865152 | 24.12331 | 194567.595 | 94.55 | | ^1B1g | 2 | 0.8872837 | 24.14422 | 194736.258 | 95.23 | | ^1B1g | 3 | 0.8981310 | 24.43939 | 197116.962 | 92.33 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8642663 | 23.51788 | 189684.527 | 98.49 | | ^3B1g | 2 | 0.8872912 | 24.14442 | 194737.905 | 98.10 | | ^3B1g | 3 | 0.8969162 | 24.40633 | 196850.344 | 96.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5416150 | 14.73809 | 118870.757 | 96.59 | | ^1B1u | 2 | 0.7715420 | 20.99472 | 169333.885 | 94.31 | | ^1B1u | 3 | 0.8307175 | 22.60497 | 182321.422 | 93.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2581488 | 7.02459 | 56657.110 | 99.50 | | ^3B1u | 2 | 0.7374864 | 20.06802 | 161859.545 | 98.16 | | ^3B1u | 3 | 0.7587265 | 20.64600 | 166521.216 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2913528 | 7.92811 | 63944.549 | 93.90 | | ^1B2g | 2 | 0.6656602 | 18.11354 | 146095.532 | 94.08 | | ^1B2g | 3 | 0.8537123 | 23.23069 | 187368.183 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2569758 | 6.99267 | 56399.672 | 98.49 | | ^3B2g | 2 | 0.6531142 | 17.77214 | 143341.988 | 97.80 | | ^3B2g | 3 | 0.8441019 | 22.96918 | 185258.960 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2913528 | 7.92811 | 63944.549 | 93.90 | | ^1B3g | 2 | 0.6656602 | 18.11354 | 146095.532 | 94.08 | | ^1B3g | 3 | 0.8537123 | 23.23069 | 187368.183 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2569758 | 6.99267 | 56399.672 | 98.49 | | ^3B3g | 2 | 0.6531142 | 17.77214 | 143341.988 | 97.80 | | ^3B3g | 3 | 0.8441019 | 22.96918 | 185258.960 | 97.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7715421 | 20.99473 | 169333.915 | 94.31 | | ^1Au | 2 | 0.7732033 | 21.03993 | 169698.512 | 94.48 | | ^1Au | 3 | 1.0122396 | 27.54444 | 222160.904 | 92.57 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7587282 | 20.64604 | 166521.582 | 97.90 | | ^3Au | 2 | 0.7733715 | 21.04451 | 169735.419 | 97.71 | | ^3Au | 3 | 1.0042447 | 27.32689 | 220406.244 | 96.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4670208247 2 ^1Ag -198.4645705859 3 ^1Ag -198.4537042408 1 ^3Ag -198.5245659710 2 ^3Ag -198.4868192160 3 ^3Ag -198.4863909345 1 ^1B3u -199.1827923876 2 ^1B3u -198.6090321818 3 ^1B3u -198.5624297976 1 ^3B3u -199.2281086326 2 ^3B3u -198.6241171232 3 ^3B3u -198.5783373133 1 ^1B2u -199.1827923876 2 ^1B2u -198.6090321818 3 ^1B2u -198.5624297976 1 ^3B2u -199.2281086326 2 ^3B2u -198.6241171232 3 ^3B2u -198.5783373133 1 ^1B1g -198.4645701113 2 ^1B1g -198.4638016263 3 ^1B1g -198.4529543398 1 ^3B1g -198.4868190081 2 ^3B1g -198.4637941213 3 ^3B1g -198.4541691419 1 ^1B1u -198.8094702857 2 ^1B1u -198.5795433541 3 ^1B1u -198.5203677836 1 ^3B1u -199.0929365210 2 ^3B1u -198.6135989552 3 ^3B1u -198.5923588185 1 ^1B2g -199.0597325077 2 ^1B2g -198.6854250820 3 ^1B2g -198.4973730466 1 ^3B2g -199.0941094970 2 ^3B2g -198.6979711533 3 ^3B2g -198.5069833737 1 ^1B3g -199.0597325077 2 ^1B3g -198.6854250820 3 ^1B3g -198.4973730466 1 ^3B3g -199.0941094970 2 ^3B3g -198.6979711533 3 ^3B3g -198.5069833737 1 ^1Au -198.5795432164 2 ^1Au -198.5778819909 3 ^1Au -198.3388457457 1 ^3Au -198.5923571479 2 ^3Au -198.5777138291 3 ^3Au -198.3468405617 Total SCF energy: -198.7661907968 Total RSTAR energy: -199.3510853116 Total CCSD energy: -199.3415720748 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5001130 | 13.60877 | 109762.115 | 0.26 | | ^1Ag | 2 | 0.5065237 | 13.78321 | 111169.102 | 0.55 | | ^1Ag | 3 | 0.8692487 | 23.65346 | 190778.039 | 72.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8254389 | 22.46133 | 181162.890 | 98.70 | | ^3Ag | 2 | 0.8583996 | 23.35824 | 188396.939 | 98.45 | | ^3Ag | 3 | 0.8671618 | 23.59667 | 190320.020 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1640397 | 4.46375 | 36002.558 | 93.32 | | ^1B3u | 2 | 0.7598186 | 20.67571 | 166760.897 | 94.89 | | ^1B3u | 3 | 0.8160260 | 22.20520 | 179097.015 | 91.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1193642 | 3.24807 | 26197.419 | 98.46 | | ^3B3u | 2 | 0.7369660 | 20.05387 | 161745.347 | 98.41 | | ^3B3u | 3 | 0.8030943 | 21.85331 | 176258.830 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1640397 | 4.46375 | 36002.558 | 93.32 | | ^1B2u | 2 | 0.7598186 | 20.67571 | 166760.897 | 94.89 | | ^1B2u | 3 | 0.8160260 | 22.20520 | 179097.015 | 91.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1193642 | 3.24807 | 26197.419 | 98.46 | | ^3B2u | 2 | 0.7369660 | 20.05387 | 161745.347 | 98.41 | | ^3B2u | 3 | 0.8030943 | 21.85331 | 176258.830 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5001118 | 13.60874 | 109761.858 | 0.14 | | ^1B1g | 2 | 0.8914441 | 24.25743 | 195649.371 | 94.60 | | ^1B1g | 3 | 0.8925328 | 24.28705 | 195888.312 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4885614 | 13.29443 | 107226.823 | 0.51 | | ^3B1g | 2 | 0.8671599 | 23.59662 | 190319.600 | 98.59 | | ^3B1g | 3 | 0.8894444 | 24.20301 | 195210.479 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5391917 | 14.67215 | 118338.909 | 95.11 | | ^1B1u | 2 | 0.7878931 | 21.43966 | 172922.553 | 94.90 | | ^1B1u | 3 | 0.8589634 | 23.37358 | 188520.670 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2426595 | 6.60310 | 53257.602 | 99.44 | | ^3B1u | 2 | 0.5371990 | 14.61793 | 117901.546 | 1.05 | | ^3B1u | 3 | 0.5392218 | 14.67297 | 118345.511 | 1.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2748221 | 7.47829 | 60316.489 | 88.15 | | ^1B2g | 2 | 0.6845956 | 18.62879 | 150251.357 | 94.77 | | ^1B2g | 3 | 0.8074482 | 21.97178 | 177214.401 | 18.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2493359 | 6.78477 | 54722.897 | 97.73 | | ^3B2g | 2 | 0.6685727 | 18.19279 | 146734.756 | 98.20 | | ^3B2g | 3 | 0.7388086 | 20.10401 | 162149.753 | 27.76 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2748221 | 7.47829 | 60316.489 | 88.15 | | ^1B3g | 2 | 0.6845956 | 18.62879 | 150251.357 | 94.77 | | ^1B3g | 3 | 0.8074482 | 21.97178 | 177214.401 | 18.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2493359 | 6.78477 | 54722.897 | 97.73 | | ^3B3g | 2 | 0.6685727 | 18.19279 | 146734.756 | 98.20 | | ^3B3g | 3 | 0.7388086 | 20.10401 | 162149.753 | 27.76 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5345849 | 14.54679 | 117327.817 | 0.25 | | ^1Au | 2 | 0.7878935 | 21.43967 | 172922.624 | 94.90 | | ^1Au | 3 | 0.7903861 | 21.50750 | 173469.700 | 95.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5371986 | 14.61792 | 117901.470 | 1.05 | | ^3Au | 2 | 0.7732070 | 21.04003 | 169699.323 | 98.36 | | ^3Au | 3 | 0.7890857 | 21.47211 | 173184.297 | 98.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8414590762 2 ^1Ag -198.8350483732 3 ^1Ag -198.4723233609 1 ^3Ag -198.5161332057 2 ^3Ag -198.4831724514 3 ^3Ag -198.4744102520 1 ^1B3u -199.1775323471 2 ^1B3u -198.5817535138 3 ^1B3u -198.5255460249 1 ^3B3u -199.2222078489 2 ^3B3u -198.6046060404 3 ^3B3u -198.5384777461 1 ^1B2u -199.1775323471 2 ^1B2u -198.5817535138 3 ^1B2u -198.5255460249 1 ^3B2u -199.2222078489 2 ^3B2u -198.6046060404 3 ^3B2u -198.5384777461 1 ^1B1g -198.8414602486 2 ^1B1g -198.4501279409 3 ^1B1g -198.4490392436 1 ^3B1g -198.8530107163 2 ^3B1g -198.4744121618 3 ^3B1g -198.4521276791 1 ^1B1u -198.8023803258 2 ^1B1u -198.5536789426 3 ^1B1u -198.4826086924 1 ^3B1u -199.0989125847 2 ^3B1u -198.8043730979 3 ^3B1u -198.8023502449 1 ^1B2g -199.0667499289 2 ^1B2g -198.6569765155 3 ^1B2g -198.5341238461 1 ^3B2g -199.0922362091 2 ^3B2g -198.6729993261 3 ^3B2g -198.6027634300 1 ^1B3g -199.0667499289 2 ^1B3g -198.6569765155 3 ^1B3g -198.5341238461 1 ^3B3g -199.0922362091 2 ^3B3g -198.6729993261 3 ^3B3g -198.6027634300 1 ^1Au -198.8069871994 2 ^1Au -198.5536786219 3 ^1Au -198.5511859583 1 ^3Au -198.8043734476 2 ^3Au -198.5683650618 3 ^3Au -198.5524863491 Total SCF energy: -198.7661907968 Total RSTAR energy: -199.3415720748 Total CC3 energy: -199.3638862336 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3479065 | 9.46702 | 76356.646 | 0.13 | | ^1Ag | 2 | 0.3589888 | 9.76858 | 78788.927 | 0.30 | | ^1Ag | 3 | 0.7557630 | 20.56536 | 165870.804 | 25.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8252329 | 22.45573 | 181117.676 | 97.97 | | ^3Ag | 2 | 0.8534712 | 23.22413 | 187315.270 | 97.05 | | ^3Ag | 3 | 0.8661552 | 23.56928 | 190099.097 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1608667 | 4.37741 | 35306.166 | 90.94 | | ^1B3u | 2 | 0.7567892 | 20.59328 | 166096.027 | 87.41 | | ^1B3u | 3 | 0.7650985 | 20.81939 | 167919.711 | 9.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1188791 | 3.23487 | 26090.957 | 98.00 | | ^3B3u | 2 | 0.7091574 | 19.29716 | 155642.062 | 15.27 | | ^3B3u | 3 | 0.7348948 | 19.99751 | 161290.769 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1608667 | 4.37741 | 35306.166 | 90.94 | | ^1B2u | 2 | 0.7567892 | 20.59328 | 166096.027 | 87.41 | | ^1B2u | 3 | 0.7650985 | 20.81939 | 167919.711 | 9.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1188791 | 3.23487 | 26090.957 | 98.00 | | ^3B2u | 2 | 0.7091574 | 19.29716 | 155642.062 | 15.27 | | ^3B2u | 3 | 0.7348948 | 19.99751 | 161290.769 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3479060 | 9.46700 | 76356.550 | 0.07 | | ^1B1g | 2 | 0.7703296 | 20.96174 | 169067.806 | 0.88 | | ^1B1g | 3 | 0.8916282 | 24.26244 | 195689.762 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3313038 | 9.01523 | 72712.776 | 0.25 | | ^3B1g | 2 | 0.7003347 | 19.05708 | 153705.704 | 1.51 | | ^3B1g | 3 | 0.8661532 | 23.56923 | 190098.663 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5282373 | 14.37407 | 115934.693 | 93.57 | | ^1B1u | 2 | 0.7206816 | 19.61074 | 158171.332 | 1.78 | | ^1B1u | 3 | 0.7776046 | 21.15970 | 170664.473 | 5.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2483455 | 6.75782 | 54505.537 | 99.37 | | ^3B1u | 2 | 0.3938049 | 10.71598 | 86430.192 | 0.40 | | ^3B1u | 3 | 0.3962140 | 10.78153 | 86958.912 | 0.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2614419 | 7.11419 | 57379.855 | 81.02 | | ^1B2g | 2 | 0.6665467 | 18.13766 | 146290.100 | 14.65 | | ^1B2g | 3 | 0.6831915 | 18.59059 | 149943.203 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2426199 | 6.60202 | 53248.911 | 96.27 | | ^3B2g | 2 | 0.5895097 | 16.04138 | 129382.434 | 27.71 | | ^3B2g | 3 | 0.6683008 | 18.18539 | 146675.079 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2614419 | 7.11419 | 57379.855 | 81.02 | | ^1B3g | 2 | 0.6665467 | 18.13766 | 146290.100 | 14.65 | | ^1B3g | 3 | 0.6831915 | 18.59059 | 149943.203 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2426199 | 6.60202 | 53248.911 | 96.27 | | ^3B3g | 2 | 0.5895097 | 16.04138 | 129382.434 | 27.71 | | ^3B3g | 3 | 0.6683008 | 18.18539 | 146675.079 | 97.49 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3909851 | 10.63925 | 85811.319 | 0.10 | | ^1Au | 2 | 0.7206820 | 19.61075 | 158171.415 | 1.78 | | ^1Au | 3 | 0.7886670 | 21.46072 | 173092.399 | 92.16 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3938045 | 10.71596 | 86430.088 | 0.40 | | ^3Au | 2 | 0.6380538 | 17.36233 | 140036.629 | 1.55 | | ^3Au | 3 | 0.7730946 | 21.03698 | 169674.660 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0159797545 2 ^1Ag -199.0048974666 3 ^1Ag -198.6081232362 1 ^3Ag -198.5386533748 2 ^3Ag -198.5104150599 3 ^3Ag -198.4977310085 1 ^1B3u -199.2030195048 2 ^1B3u -198.6070970436 3 ^1B3u -198.5987877284 1 ^3B3u -199.2450070838 2 ^3B3u -198.6547288128 3 ^3B3u -198.6289914091 1 ^1B2u -199.2030195048 2 ^1B2u -198.6070970420 3 ^1B2u -198.5987877278 1 ^3B2u -199.2450070838 2 ^3B2u -198.6547288128 3 ^3B2u -198.6289914091 1 ^1B1g -199.0159801909 2 ^1B1g -198.5935566222 3 ^1B1g -198.4722580654 1 ^3B1g -199.0325824463 2 ^3B1g -198.6635515092 3 ^3B1g -198.4977329879 1 ^1B1u -198.8356489014 2 ^1B1u -198.6432046119 3 ^1B1u -198.5862816736 1 ^3B1u -199.1155407331 2 ^3B1u -198.9700812974 3 ^3B1u -198.9676722744 1 ^1B2g -199.1024443767 2 ^1B2g -198.6973394894 3 ^1B2g -198.6806947274 1 ^3B2g -199.1212663428 2 ^3B2g -198.7743764847 3 ^3B2g -198.6955853948 1 ^1B3g -199.1024443767 2 ^1B3g -198.6973394894 3 ^1B3g -198.6806947274 1 ^3B3g -199.1212663428 2 ^3B3g -198.7743764847 3 ^3B3g -198.6955853948 1 ^1Au -198.9729010910 2 ^1Au -198.6432042337 3 ^1Au -198.5752192259 1 ^3Au -198.9700817715 2 ^3Au -198.7258323982 3 ^3Au -198.5907915923 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 139460.675 35519.998 Date and time (Linux) : Thu Jan 23 05:58:09 2020 Host name : nazare085.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 38 hours 44 minutes 24 seconds Total wall time used in DALTON: 9 hours 52 minutes 1 second Date and time (Linux) : Thu Jan 23 05:58:09 2020 Host name : nazare085.cluster