************************************************************************ *************** 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 22:02:30 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 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: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.75515130 Isotope 1 3 : 0.00000000 0.00000000 -2.04484870 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0448487008 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.248934 0.000000 1.000000 0.000000 IC 11.248934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44926.84 MHz ( 1.498598 cm-1) @ Nuclear repulsion energy : 9.642857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.66181559 1.68216733 5.61110625 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.16 seconds Total CPU time used in HERMIT: 4.44 seconds Total wall time used in HERMIT: 1.13 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383141 -2.508778 -1.594290 -0.715032 -0.181391 -0.106568 Huckel EWMO eigenvalues for symmetry : 2 -0.736844 -0.123156 Huckel EWMO eigenvalues for symmetry : 3 -0.736844 -0.123156 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:02:31 2020 Host name : nazare074.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 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 12 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 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -106.878407388 1.84D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974246 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.964586247 8.85D-01 -8.62D-02 4 1 1 0 Virial theorem: -V/T = 2.013419 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.988310242 8.49D-02 -2.37D-02 4 1 1 0 Virial theorem: -V/T = 1.998729 @ MULPOP Li 0.54; F -0.54; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.989040176 1.90D-02 -7.30D-04 4 1 1 0 Virial theorem: -V/T = 1.999202 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 5 -106.989104728 3.58D-03 -6.46D-05 4 1 1 0 Virial theorem: -V/T = 1.999256 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 6 -106.989108199 8.31D-04 -3.47D-06 4 1 1 0 Virial theorem: -V/T = 1.999265 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -106.989108393 1.61D-04 -1.94D-07 4 1 1 0 Virial theorem: -V/T = 1.999267 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -106.989108397 3.21D-05 -4.21D-09 4 1 1 0 Virial theorem: -V/T = 1.999268 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -106.989108397 3.79D-06 -1.30D-10 4 1 1 0 Virial theorem: -V/T = 1.999267 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -106.989108397 8.43D-07 -1.90D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.989108397122 8.43D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11463103 -2.41940012 -1.38719417 -0.50967229 -0.00568356 0.05079117 0.05487873 0.13524255 0.16792288 0.18379239 0.22454360 0.34728313 0.42332431 0.45802103 0.47297178 0.50726746 0.63092864 0.72288892 0.79379322 0.87866293 0.99645802 1.16413120 1.22195411 1.24399475 2 B1 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594 0.46090835 0.48894847 0.59217921 0.65931782 0.92605911 1.04228492 1.24675831 1.35207675 1.35970940 1.46748376 1.52690766 1.95137166 2.47063950 2.93450670 4.31850571 4.75166695 3 B2 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594 0.46090835 0.48894847 0.59217921 0.65931782 0.92605911 1.04228492 1.24675831 1.35207675 1.35970940 1.46748376 1.52690766 1.95137166 2.47063950 2.93450670 4.31850571 4.75166695 4 A2 0.16792288 0.45802103 0.50726746 0.99645802 1.22195411 1.24399475 1.33886806 1.98141043 2.19236179 4.84082610 5.77674412 12.12376316 12.12679057 15.21193147 15.53074176 31.77801741 E(LUMO) : -0.00568356 au (symmetry 1) - E(HOMO) : -0.48481877 au (symmetry 3) ------------------------------------------ gap : 0.47913521 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.349 0.871 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.989108397122 @ Nuclear repulsion: 9.642857142857 @ Electronic energy: -116.631965539979 @ Final gradient norm: 0.000000843162 Date and time (Linux) : Wed Jan 22 22:02:32 2020 Host name : nazare074.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 1.0033 -0.0517 -0.0188 0.0054 0.0105 0.0604 2 Li :s 0.0000 0.0177 0.0590 0.1539 0.1155 0.0724 -0.0238 3 Li :s 0.0001 0.0351 0.0731 0.2319 8.8081 5.4779 36.8828 4 Li :s 0.0002 -0.0066 0.0220 -0.1279 -15.6631 -9.3721 -65.8116 5 Li :s -0.0000 0.0004 -0.0007 0.0051 2.3750 1.3269 6.6747 6 Li :pz 0.0000 -0.0241 0.0330 0.0860 -0.0237 -0.0081 0.0336 7 Li :pz 0.0001 0.0310 0.0147 0.0823 -0.1413 0.2950 -0.0971 8 Li :pz -0.0000 0.0031 0.0030 -0.0230 -0.0405 -1.0594 0.6831 9 Li :pz 0.0000 -0.0007 -0.0004 -0.0003 -0.4287 1.4364 -0.3806 10 Li :dxx 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673 11 Li :dyy 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673 12 Li :dzz -0.0001 -0.0042 0.0086 0.0170 0.0022 -0.1137 -0.0829 13 Li :dxx -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468 14 Li :dyy -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468 15 Li :dzz 0.0002 -0.0088 -0.0079 0.0026 -0.0045 0.4702 0.4017 16 Li :dxx -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257 17 Li :dyy -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257 18 Li :dzz -0.0000 0.0008 -0.0015 -0.0068 1.7672 0.8533 7.1486 21 Li :fzzz -0.0000 -0.0035 0.0061 0.0075 0.0022 -0.0194 0.0096 22 Li :fxxz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080 23 Li :fyyz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080 24 Li :fzzz 0.0000 -0.0027 0.0012 -0.0070 -0.0052 0.0477 -0.0181 25 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105 26 Li :g500 0.0000 0.0006 0.0009 0.0020 -0.0136 0.0272 -0.0209 27 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285 28 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105 29 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285 30 Li :g500 -0.0000 0.0002 0.0016 0.0003 0.0037 -0.0318 -0.0171 31 F :s 1.0018 -0.0006 -0.0084 0.0006 0.0006 -0.0031 0.0017 32 F :s 0.0071 0.0330 0.9380 -0.0610 -0.0203 -0.0563 0.0169 33 F :s 0.0001 -0.0010 0.0077 -0.0096 -0.0085 0.0381 -0.0212 34 F :s -0.0025 -0.0000 -0.0112 0.0040 -0.0205 0.0648 -0.0311 35 F :s -0.0038 0.0093 -0.0423 -0.0724 0.1008 -0.4015 0.2140 36 F :pz -0.0018 -0.0198 -0.0332 -0.9329 0.0156 -0.0079 -0.0221 37 F :pz 0.0009 0.0027 0.0023 -0.0025 -0.0079 0.0455 -0.0178 38 F :pz 0.0008 -0.0101 -0.0058 0.0559 0.0356 -0.2015 0.0810 39 F :pz 0.0005 -0.0000 0.0138 -0.0297 -0.0308 0.1016 -0.0560 46 F :dxx 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214 47 F :dyy 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214 48 F :dzz 0.0003 0.0021 0.0106 0.0015 -0.0087 0.0406 -0.0192 52 F :fxxz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077 53 F :fyyz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077 54 F :fzzz -0.0000 0.0006 -0.0003 -0.0070 -0.0036 0.0206 -0.0086 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0545 0.0000 0.0689 0.0334 -0.0608 -0.0553 0.0000 2 Li :s 0.0842 0.0000 0.2981 0.1274 -0.0108 0.1286 0.0000 3 Li :s 27.8917 -0.0000 60.3364 -5.1096 -49.0518 -45.6398 -0.0000 4 Li :s -49.4933 0.0000-103.3456 5.5976 86.0953 83.2949 0.0000 5 Li :s 3.7167 -0.0000 6.6527 -0.5595 -4.3715 -3.8942 -0.0000 6 Li :pz -0.0055 -0.0000 -0.0452 0.0170 -0.0901 -0.0075 -0.0000 7 Li :pz -0.6223 0.0000 -0.3318 -3.6050 0.5963 3.3903 0.0000 8 Li :pz -1.6401 0.0000 1.1110 2.2190 1.5890 -0.9627 0.0000 9 Li :pz 0.8869 -0.0000 -0.4577 -0.7866 -0.5007 0.2751 -0.0000 10 Li :dxx -0.1597 0.4043 -0.0176 -0.2637 0.1159 -0.3851 0.8466 11 Li :dyy -0.1597 -0.4043 -0.0176 -0.2637 0.1159 -0.3851 -0.8466 12 Li :dzz 0.0675 -0.0000 -0.0946 0.2051 -0.2873 0.6252 -0.0000 13 Li :dxx 0.8180 -1.8149 0.1334 1.4199 -0.8002 1.5016 -3.9109 14 Li :dyy 0.8180 1.8149 0.1334 1.4199 -0.8002 1.5016 3.9109 15 Li :dzz -0.7808 0.0000 0.7706 -2.1416 2.3175 -1.5505 0.0000 16 Li :dxx 5.3276 0.9050 12.1402 -0.9811 -10.3764 -10.8146 0.8310 17 Li :dyy 5.3276 -0.9050 12.1402 -0.9811 -10.3764 -10.8146 -0.8310 18 Li :dzz 6.2484 -0.0000 11.7625 0.4397 -11.1733 -10.0483 -0.0000 19 Li :fxxz 0.0222 0.0146 0.0007 0.0833 -0.0389 -0.0442 -0.0792 20 Li :fyyz 0.0222 -0.0146 0.0007 0.0833 -0.0389 -0.0442 0.0792 21 Li :fzzz -0.0459 -0.0000 0.0432 -0.0251 0.0901 0.0527 -0.0000 22 Li :fxxz 0.1547 -0.0445 -0.1017 0.2258 -0.2896 -0.3739 0.2954 23 Li :fyyz 0.1547 0.0445 -0.1017 0.2258 -0.2896 -0.3739 -0.2954 24 Li :fzzz 0.1128 -0.0000 -0.0945 -0.0774 -0.2481 0.2109 -0.0000 25 Li :g500 -0.0459 0.1381 0.0128 -0.0881 0.0348 -0.1456 0.2953 26 Li :g500 -0.0919 -0.0000 0.0255 -0.1762 0.0697 -0.2912 -0.0000 27 Li :g500 0.0186 0.1380 -0.0231 0.0288 -0.1394 0.0097 0.2900 28 Li :g500 -0.0459 -0.1381 0.0128 -0.0881 0.0348 -0.1456 -0.2953 29 Li :g500 0.0186 -0.1380 -0.0231 0.0288 -0.1394 0.0097 -0.2900 30 Li :g500 0.0493 -0.0000 -0.0253 0.0783 -0.1489 0.2147 -0.0000 31 F :s 0.0002 -0.0000 0.0032 0.0153 0.0012 -0.0226 -0.0000 32 F :s 0.0656 -0.0000 -0.0030 -0.0652 0.1244 -0.1464 -0.0000 33 F :s -0.0012 -0.0000 -0.0413 -0.2186 0.0046 0.2789 -0.0000 34 F :s -0.1231 0.0000 -0.0227 -0.6210 0.2223 0.6256 0.0000 35 F :s 1.0346 0.0000 -0.0293 4.6525 -1.6380 -5.7286 -0.0000 36 F :pz -0.0491 0.0000 0.0612 -0.0917 -0.0799 0.0532 0.0000 37 F :pz 0.0540 -0.0000 -0.0655 -0.0751 -0.0944 -0.0189 -0.0000 38 F :pz -0.2168 0.0000 0.2820 0.3679 0.3868 0.0684 0.0000 39 F :pz -0.3149 -0.0000 0.0325 -1.3257 0.5078 1.2176 0.0000 43 F :dxx -0.0013 0.0002 -0.0026 -0.0173 0.0016 0.0207 0.0000 44 F :dyy -0.0013 -0.0002 -0.0026 -0.0173 0.0016 0.0207 -0.0000 45 F :dzz 0.0019 -0.0000 -0.0038 -0.0134 -0.0024 0.0206 -0.0000 46 F :dxx -0.0329 0.0018 -0.0302 -0.2711 0.0530 0.3072 -0.0033 47 F :dyy -0.0329 -0.0018 -0.0302 -0.2711 0.0530 0.3072 0.0033 48 F :dzz 0.0049 -0.0000 -0.0433 -0.2266 -0.0092 0.3028 -0.0000 52 F :fxxz 0.0203 0.0003 -0.0271 -0.0390 -0.0352 -0.0068 -0.0015 53 F :fyyz 0.0203 -0.0003 -0.0271 -0.0390 -0.0352 -0.0068 0.0015 54 F :fzzz 0.0190 -0.0000 -0.0275 -0.0415 -0.0343 -0.0061 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000 2 Li :px -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000 3 Li :px -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000 4 Li :px 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000 5 Li :dxz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000 6 Li :dxz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000 7 Li :dxz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000 8 Li :fxxx 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820 9 Li :fxyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459 10 Li :fxzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000 11 Li :fxxx 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630 12 Li :fxyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891 13 Li :fxzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000 14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071 15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212 16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000 17 F :px -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 0.0000 18 F :px 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 -0.0000 19 F :px 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 0.0000 20 F :px -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 -0.0000 23 F :dxz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000 27 F :fxxx -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003 28 F :fxyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009 29 F :fxzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0469 0.3355 -0.0083 -0.0679 2 Li :px 0.7841 -0.1306 1.3808 0.5248 3 Li :px -0.2957 2.3459 -0.0507 -0.0523 4 Li :px 0.0712 -0.6349 0.0048 0.0045 5 Li :dxz -1.7534 -0.1347 1.1864 -2.7334 6 Li :dxz 8.1103 0.4054 -3.0377 10.9240 7 Li :dxz -1.1360 -0.0247 0.8851 -1.0639 8 Li :fxxx 0.0545 0.1722 -0.0450 -0.0592 9 Li :fxyy 0.0545 0.1722 -0.0450 -0.0592 10 Li :fxzz -0.2734 0.2027 0.1667 0.3570 11 Li :fxxx -0.1726 -0.4861 -0.1155 0.0048 12 Li :fxyy -0.1726 -0.4861 -0.1155 0.0048 13 Li :fxzz 0.9638 -0.4803 0.6344 0.1996 14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369 17 F :px -0.3075 -0.0229 0.2654 0.3182 18 F :px -0.2775 0.0155 -0.7321 -0.5551 19 F :px 1.1728 -0.0582 3.3060 2.4964 20 F :px -1.4696 -0.0488 -3.7388 -2.2532 22 F :dxz -0.0077 -0.0013 0.0031 0.0120 23 F :dxz -0.0521 0.0172 0.1257 0.1123 24 F :fxxx -0.0033 -0.0001 -0.0137 -0.0102 25 F :fxyy -0.0033 -0.0001 -0.0137 -0.0102 26 F :fxzz -0.0044 0.0004 -0.0131 -0.0075 27 F :fxxx -0.1168 0.0050 -0.3347 -0.2467 28 F :fxyy -0.1168 0.0050 -0.3347 -0.2467 29 F :fxzz -0.1128 0.0052 -0.3369 -0.2640 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000 2 Li :py -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000 3 Li :py -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000 4 Li :py 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000 5 Li :dyz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000 6 Li :dyz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000 7 Li :dyz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000 8 Li :fxxy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459 9 Li :fyyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820 10 Li :fyzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000 11 Li :fxxy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891 12 Li :fyyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630 13 Li :fyzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000 14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212 15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071 16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000 17 F :py -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 -0.0000 18 F :py 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 0.0000 19 F :py 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 -0.0000 20 F :py -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 0.0000 23 F :dyz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000 27 F :fxxy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009 28 F :fyyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003 29 F :fyzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0469 0.3355 -0.0083 -0.0679 2 Li :py 0.7841 -0.1306 1.3808 0.5248 3 Li :py -0.2957 2.3459 -0.0507 -0.0523 4 Li :py 0.0712 -0.6349 0.0048 0.0045 5 Li :dyz -1.7534 -0.1347 1.1864 -2.7334 6 Li :dyz 8.1103 0.4054 -3.0377 10.9240 7 Li :dyz -1.1360 -0.0247 0.8851 -1.0639 8 Li :fxxy 0.0545 0.1722 -0.0450 -0.0592 9 Li :fyyy 0.0545 0.1722 -0.0450 -0.0592 10 Li :fyzz -0.2734 0.2027 0.1667 0.3570 11 Li :fxxy -0.1726 -0.4861 -0.1155 0.0048 12 Li :fyyy -0.1726 -0.4861 -0.1155 0.0048 13 Li :fyzz 0.9638 -0.4803 0.6344 0.1996 14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369 17 F :py -0.3075 -0.0229 0.2654 0.3182 18 F :py -0.2775 0.0155 -0.7321 -0.5551 19 F :py 1.1728 -0.0582 3.3060 2.4964 20 F :py -1.4696 -0.0488 -3.7388 -2.2532 22 F :dyz -0.0077 -0.0013 0.0031 0.0120 23 F :dyz -0.0521 0.0172 0.1257 0.1123 24 F :fxxy -0.0033 -0.0001 -0.0137 -0.0102 25 F :fyyy -0.0033 -0.0001 -0.0137 -0.0102 26 F :fyzz -0.0044 0.0004 -0.0131 -0.0075 27 F :fxxy -0.1168 0.0050 -0.3347 -0.2467 28 F :fyyy -0.1168 0.0050 -0.3347 -0.2467 29 F :fyzz -0.1128 0.0052 -0.3369 -0.2640 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8087 -1.6933 0.8038 3.0902 0.1002 0.0000 0.2199 2 Li :dxy 3.6297 7.8219 -3.7855 -11.5233 -0.4060 -0.0000 -0.8078 3 Li :dxy -1.8100 -1.6621 0.7366 1.4433 0.0480 0.0000 0.0866 4 Li :fxyz -0.0291 0.1585 0.3668 -0.1376 0.1209 -0.0000 1.5560 5 Li :fxyz 0.0889 -0.5909 -1.1364 0.0729 -0.1227 -0.0000 -1.0268 6 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 -0.2887 0.0721 7 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 0.2887 0.0721 8 Li :g500 -0.2760 -0.5800 0.3097 1.0941 -0.6251 0.0000 0.1046 10 F :dxy -0.0005 -0.0000 -0.0065 0.0015 0.0017 -0.0000 0.0110 11 F :dxy -0.0036 0.0067 -0.0167 0.0047 0.0433 -0.0000 0.0868 13 F :fxyz -0.0007 0.0031 0.0107 -0.0016 -0.0362 0.0000 0.0182 Orbital 8 9 10 1 Li :dxy -0.8184 -0.1765 0.1784 2 Li :dxy 9.9001 0.3098 -0.1920 3 Li :dxy -0.9555 -0.0148 0.0239 4 Li :fxyz -0.0131 -0.6033 0.3170 5 Li :fxyz -0.0044 0.0692 -0.1864 6 Li :g500 -1.0926 0.0115 0.0007 7 Li :g500 -1.0926 0.0115 0.0007 8 Li :g500 -1.1074 -0.4518 0.0947 9 F :dxy -0.0006 -0.0002 -0.0348 10 F :dxy 0.0035 0.1372 -0.0295 11 F :dxy 0.0380 1.3504 -0.0231 12 F :fxyz 0.0004 0.0002 -0.0922 13 F :fxyz -0.0071 0.0090 1.0515 14 F :g500 -0.0009 -0.0292 -0.0235 15 F :g500 -0.0009 -0.0292 -0.0235 16 F :g500 -0.0008 -0.0284 -0.0249 Total CPU time used in SIRIUS : 2.44 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 22:02:32 2020 Host name : nazare074.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 -26.1146 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4194 In total frozen-core per symmetry-class: 2 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 : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -107.2948003331053712 Iter. 1: Coupled cluster CC2 energy : -107.2946510764135581 Iter. 2: Coupled cluster CC2 energy : -107.2977481662659471 Iter. 3: Coupled cluster CC2 energy : -107.2988217595411697 Iter. 4: Coupled cluster CC2 energy : -107.2986978082987832 Iter. 5: Coupled cluster CC2 energy : -107.2986835081729424 Iter. 6: Coupled cluster CC2 energy : -107.2987119383528096 Iter. 7: Coupled cluster CC2 energy : -107.2987157971711696 Iter. 8: Coupled cluster CC2 energy : -107.2987137457590165 Iter. 9: Coupled cluster CC2 energy : -107.2987136974481501 Iter. 10: Coupled cluster CC2 energy : -107.2987135622169887 Iter. 11: Coupled cluster CC2 energy : -107.2987135192683184 Iter. 12: Coupled cluster CC2 energy : -107.2987135425853040 Iter. 13: Coupled cluster CC2 energy : -107.2987135473742342 CC2 energy converged to within 0.10D-07 is -107.298713547374 Final 2-norm of the CC vector function: 7.14182292D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9891083971 Total MP2 energy: -107.2948003331 Total CC2 energy: -107.2987135474 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2304767189 6.2715905495 2 0.2866243202 7.7994445013 3 0.2923502531 7.9552550596 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.068236828471271 @@ 1 2 -107.012089227160516 @@ 1 3 -107.006363294324103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0512 % Double Excitation Contribution : 7.9488 % ||T1||/||T2|| : 3.4030 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 | 57 | | 0.819465 | | 1 1 | 2 2 | 58 | | 0.269092 | | 1 1 | 3 2 | 59 | | -0.351146 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.067636 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064452 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.067636 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191887 Printed all double excitations greater than 0.056387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3551 % Double Excitation Contribution : 7.6449 % ||T1||/||T2|| : 3.4757 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 | 113 | | -0.572275 | | 2 2 | 2 1 | 114 | | 0.324372 | | 3 3 | 1 1 | 144 | | 0.572275 | | 3 3 | 2 1 | 145 | | -0.324372 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055898 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060040 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055898 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.060040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.192203 Printed all double excitations greater than 0.055299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2995 % Double Excitation Contribution : 8.7005 % ||T1||/||T2|| : 3.2394 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 | 113 | | 0.598648 | | 2 2 | 2 1 | 114 | | -0.290162 | | 3 3 | 1 1 | 144 | | 0.598648 | | 3 3 | 2 1 | 145 | | -0.290162 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.061697 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.191102 Printed all double excitations greater than 0.058993 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295802040 6.2471951385 2 0.2818369595 7.6691737895 3 0.2853119993 7.7637344334 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.069133343358885 @@ 1 2 -107.016876587876681 @@ 1 3 -107.013401548047511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8173 % Double Excitation Contribution (+/-): 1.1607 % / 2.0221 % ||T1||/||T2|| : 5.5154 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 | 57 | | 0.834366 | | 1 1 | 2 2 | 58 | | 0.280041 | | 1 1 | 3 2 | 59 | | -0.359819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | 0.007458 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.008637 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009227 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.008487 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009585 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008652 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.012633 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009158 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.012263 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.008540 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010701 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012554 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019129 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.016276 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008357 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.026993 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013906 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014990 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008542 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021226 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026332 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008929 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.012803 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008594 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.008531 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007422 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.010634 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009334 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011085 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016445 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018650 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023188 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026348 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.031392 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.034373 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.021659 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024046 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029904 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.032783 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.014990 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.016089 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016616 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017476 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008191 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008363 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011344 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012719 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.008440 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.008145 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.008008 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.009063 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007922 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.009302 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.010756 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.007304 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009466 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.010570 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007445 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.009597 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.011220 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012287 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013471 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.009734 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.011075 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.012340 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.013507 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.007445 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016445 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018650 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023188 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026348 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.031392 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.034373 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.021659 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024046 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029904 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.032783 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.014990 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.016089 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016616 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017476 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008191 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008363 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011344 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012719 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.008440 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.008145 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.008008 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.009063 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007922 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.009302 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.010756 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.007304 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009466 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.010570 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007445 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.009597 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.011220 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012287 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013471 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.009734 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.011075 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.012340 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.013507 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.007445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.007136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4066 % Double Excitation Contribution (+/-): 1.0356 % / 1.5578 % ||T1||/||T2|| : 6.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.564432 | | 2 2 | 2 1 | 114 | | -0.346960 | | 3 3 | 1 1 | 144 | | 0.564432 | | 3 3 | 2 1 | 145 | | -0.346960 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007055 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007598 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.006737 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007213 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006527 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007529 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007720 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010495 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011210 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008791 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009163 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014982 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015874 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008034 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008491 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007042 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007668 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.007526 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007784 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011092 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011782 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006750 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007121 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.013834 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.014553 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008007 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008400 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006843 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007267 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007055 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007598 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.006737 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007213 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.006527 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007529 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007720 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010495 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011210 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008791 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009163 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014982 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015874 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008034 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008491 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.007042 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007668 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007526 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.007784 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011092 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011782 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006750 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007121 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.013834 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.014553 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008007 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008400 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | -0.006843 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.007267 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011803 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024329 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015492 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024468 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013527 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013515 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006623 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008390 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007167 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010901 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007793 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014012 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.007033 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008176 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023047 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021847 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010237 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023523 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021126 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015052 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013373 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019590 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021316 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.010645 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.011752 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010431 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011735 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006789 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007577 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021847 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010237 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017945 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.014099 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009439 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010857 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006708 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010980 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012118 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007074 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023523 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.021126 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.014099 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009439 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008485 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015052 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013373 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010857 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006708 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019590 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021316 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010980 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012118 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.010645 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.011752 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010431 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011735 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007074 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006789 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007577 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011803 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.024329 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015492 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024468 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.013527 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013515 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006623 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008390 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007167 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010901 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007793 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014012 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007033 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.006442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2568 % Double Excitation Contribution (+/-): 0.8118 % / 1.9314 % ||T1||/||T2|| : 5.9543 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 | 113 | | 0.579510 | | 2 2 | 2 1 | 114 | | -0.337506 | | 3 3 | 1 1 | 144 | | -0.579510 | | 3 3 | 2 1 | 145 | | 0.337506 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007252 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007862 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006652 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.006941 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007432 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006806 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007611 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008128 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010738 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011779 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008946 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009540 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015357 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016482 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007733 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008419 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007283 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007939 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.007699 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008051 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011401 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012174 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007019 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014244 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015011 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007808 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008228 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.007061 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007472 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.007252 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007862 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006652 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | -0.006941 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.007432 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.006806 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007611 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008128 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010738 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011779 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008946 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009540 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.015357 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.016482 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.007733 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008419 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007283 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007939 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007699 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.008051 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011401 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012174 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007019 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014244 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015011 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007808 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008228 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.007061 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007472 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012598 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025547 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016198 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025338 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013960 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013931 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006817 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008625 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007372 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011048 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007843 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013869 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006875 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008024 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.025931 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010189 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024304 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020722 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.026178 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013017 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.016778 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020704 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021763 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011250 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.011872 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.011256 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011640 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007455 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007381 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010189 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024304 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019454 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008950 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.014922 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.011664 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011343 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011566 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.020722 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.026178 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008950 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.014922 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008602 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.013017 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.016778 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.011664 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020704 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021763 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011343 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011566 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011250 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011872 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.011256 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011640 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007455 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007381 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012598 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025547 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016198 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025338 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013960 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013931 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006817 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008625 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007372 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011048 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007843 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013869 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006875 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.006625 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2223331932 6.0499939426 2 0.2958305382 8.0499584352 3 0.3017557633 8.2111920135 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.076380354181197 @@ 2 2 -107.002883009205163 @@ 2 3 -106.996957784044056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9829 % Double Excitation Contribution : 8.0171 % ||T1||/||T2|| : 3.3872 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 | 63 | | 0.818515 | | 1 2 | 2 1 | 64 | | 0.273991 | | 1 2 | 3 1 | 65 | | -0.345587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061729 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.077147 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.070472 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.066584 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.061815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191815 Printed all double excitations greater than 0.056629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1228 % Double Excitation Contribution : 7.8772 % ||T1||/||T2|| : 3.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.808773 | | 2 1 | 2 2 | 33 | | -0.458440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.070202 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.064589 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.068799 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.064021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191961 Printed all double excitations greater than 0.056133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1573 % Double Excitation Contribution : 7.8427 % ||T1||/||T2|| : 3.4279 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 | 64 | | 0.786921 | | 1 2 | 3 1 | 65 | | 0.320676 | | 1 2 | 4 1 | 66 | | -0.305917 | | 1 2 | 7 1 | 69 | | 0.237772 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.078865 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.068820 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.066515 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.191997 Printed all double excitations greater than 0.056010 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218044968 6.0356073810 2 0.2948648273 8.0236801046 3 0.2997738077 8.1572602586 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.076909050608364 @@ 2 2 -107.003848720111876 @@ 2 3 -106.998939739629918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0860 % Double Excitation Contribution (+/-): 0.9239 % / 1.9902 % ||T1||/||T2|| : 5.7720 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 | 63 | | 0.834611 | | 1 2 | 2 1 | 64 | | 0.290432 | | 1 2 | 3 1 | 65 | | -0.351383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.038379 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.035760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9439 % Double Excitation Contribution (+/-): 1.0659 % / 1.9902 % ||T1||/||T2|| : 5.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.821536 | | 2 1 | 2 2 | 33 | | -0.476879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1025 % Double Excitation Contribution (+/-): 0.9228 % / 1.9747 % ||T1||/||T2|| : 5.7890 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 | 63 | | -0.216318 | | 1 2 | 2 1 | 64 | | 0.791541 | | 1 2 | 3 1 | 65 | | 0.315415 | | 1 2 | 4 1 | 66 | | -0.327927 | | 1 2 | 7 1 | 69 | | 0.265252 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.036663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034044 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2223331932 6.0499939426 2 0.2958305382 8.0499584352 3 0.3017557633 8.2111920135 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.076380354181211 @@ 3 2 -107.002883009205149 @@ 3 3 -106.996957784044085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9829 % Double Excitation Contribution : 8.0171 % ||T1||/||T2|| : 3.3872 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 | 79 | | 0.818515 | | 1 3 | 2 1 | 80 | | 0.273991 | | 1 3 | 3 1 | 81 | | -0.345587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.066584 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.061815 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061729 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.077147 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.070472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191815 Printed all double excitations greater than 0.056629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1228 % Double Excitation Contribution : 7.8772 % ||T1||/||T2|| : 3.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.808773 | | 3 1 | 2 2 | 33 | | -0.458440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.068799 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.064021 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.070202 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.064589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191961 Printed all double excitations greater than 0.056133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1573 % Double Excitation Contribution : 7.8427 % ||T1||/||T2|| : 3.4279 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 | 80 | | 0.786921 | | 1 3 | 3 1 | 81 | | 0.320676 | | 1 3 | 4 1 | 82 | | -0.305917 | | 1 3 | 7 1 | 85 | | 0.237772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.066515 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.059722 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.078865 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.068820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.191997 Printed all double excitations greater than 0.056010 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218044968 6.0356073810 2 0.2948648273 8.0236801046 3 0.2997738077 8.1572602586 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.076909050608393 @@ 3 2 -107.003848720111876 @@ 3 3 -106.998939739629932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0860 % Double Excitation Contribution (+/-): 0.9239 % / 1.9902 % ||T1||/||T2|| : 5.7720 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 | 79 | | 0.834611 | | 1 3 | 2 1 | 80 | | 0.290432 | | 1 3 | 3 1 | 81 | | -0.351383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.038379 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.035760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9439 % Double Excitation Contribution (+/-): 1.0659 % / 1.9902 % ||T1||/||T2|| : 5.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.821536 | | 3 1 | 2 2 | 33 | | -0.476879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1025 % Double Excitation Contribution (+/-): 0.9228 % / 1.9747 % ||T1||/||T2|| : 5.7890 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 | 79 | | -0.216318 | | 1 3 | 2 1 | 80 | | 0.791541 | | 1 3 | 3 1 | 81 | | 0.315415 | | 1 3 | 4 1 | 82 | | -0.327927 | | 1 3 | 7 1 | 85 | | 0.265252 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.036663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034044 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866244961 7.7994492873 2 0.2878407912 7.8325463617 3 0.3529259059 9.6036024244 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.012089051276575 @@ 4 2 -107.010872756136663 @@ 4 3 -106.945787641426364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0596 % Double Excitation Contribution : 7.9404 % ||T1||/||T2|| : 3.4050 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 | 64 | | 0.571368 | | 2 3 | 2 1 | 65 | | -0.323857 | | 3 2 | 1 1 | 33 | | 0.571352 | | 3 2 | 2 1 | 34 | | -0.323848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012478 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011569 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.029661 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014760 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017638 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023167 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.027869 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020763 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015531 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013140 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.014681 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031381 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.041051 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.055261 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035290 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049396 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.027262 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026934 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013128 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016441 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.014321 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025931 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012938 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014652 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016236 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021484 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024727 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019191 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013465 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016077 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023311 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.018863 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032596 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015703 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.015904 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.013031 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024057 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028238 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036684 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048962 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031079 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043671 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.023685 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023479 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011371 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015008 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012687 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016225 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013529 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015852 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023033 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012883 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.013465 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016078 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.023311 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.018864 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032596 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031382 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.041053 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.055263 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035291 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049396 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.027262 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026934 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013129 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016442 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014322 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016226 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013530 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015852 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023168 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027871 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020764 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025932 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012939 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014652 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.015703 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.015904 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.013032 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024058 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.029662 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014760 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016236 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012479 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011570 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015532 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013140 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.014682 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028239 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036686 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.048963 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.031080 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043672 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023686 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.023479 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011371 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015008 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012688 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021485 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.024728 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019192 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.023033 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012883 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.011271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3005 % Double Excitation Contribution : 7.6995 % ||T1||/||T2|| : 3.4624 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 | 64 | | -0.574505 | | 2 3 | 2 1 | 65 | | 0.321108 | | 3 2 | 1 1 | 33 | | 0.574648 | | 3 2 | 2 1 | 34 | | -0.321189 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012557 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011641 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.029849 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014848 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012476 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020409 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026687 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019959 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015629 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013221 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.014770 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027937 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039461 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054962 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035053 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049603 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.027435 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027072 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013200 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016532 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.014405 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025551 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012804 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014485 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015488 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020408 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024268 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018593 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013554 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016188 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023481 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.018986 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032816 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015806 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.016001 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.013125 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024210 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027936 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036449 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049064 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031169 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.044109 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.023925 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023718 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011503 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015191 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012797 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016085 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013424 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015718 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023057 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012869 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.013551 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016184 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023476 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.018981 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.032808 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027928 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039451 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.054950 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.035044 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049589 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.027428 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027065 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013197 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016528 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.014402 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.016082 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013420 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015714 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020401 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026681 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019955 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025546 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012801 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014481 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015802 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.015997 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.013121 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024203 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.029841 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.014845 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015482 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012554 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011638 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015625 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013218 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.014767 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027928 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036440 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.049053 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.031161 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.044097 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.023919 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023712 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011501 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015187 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012794 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020402 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024262 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018589 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023053 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012865 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.011099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7582 % Double Excitation Contribution : 8.2418 % ||T1||/||T2|| : 3.3366 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 | 64 | | 0.342534 | | 2 3 | 2 1 | 65 | | 0.554080 | | 3 2 | 1 1 | 33 | | 0.342673 | | 3 2 | 2 1 | 34 | | 0.554314 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018896 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.012014 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.014897 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012807 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.014161 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.026380 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041383 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.052135 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.035609 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.012305 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.011989 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012780 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012350 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020946 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023523 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.036995 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020423 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031889 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018797 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016951 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047492 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.025655 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026249 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012753 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015986 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013670 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.023352 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037370 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.045965 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.031982 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.011755 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011569 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016882 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.021929 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014796 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018631 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020084 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032709 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.017155 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028103 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.016667 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014739 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.013127 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.015403 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021720 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018538 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.031079 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014994 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016070 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.011814 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.023759 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.028713 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.014459 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041994 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.022154 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023038 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014602 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012102 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012899 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016873 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.021924 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020945 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023510 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036975 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020414 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031881 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018788 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016942 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.013121 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.015395 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.021709 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018529 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.031064 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014987 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016063 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.011809 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.023748 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.028700 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041368 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.052109 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.035592 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047470 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.025644 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026237 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012748 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015980 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013665 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014790 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018885 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.012008 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.014890 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012801 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.014454 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.023346 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012346 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.011751 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011566 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018630 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020073 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.032690 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.017148 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028097 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.016660 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014732 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.014156 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037354 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.045943 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.031966 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041974 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.022144 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023027 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014596 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012097 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.026371 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012897 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.012302 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.011986 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191581 Printed all double excitations greater than 0.011483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853102427 7.7636866337 2 0.2875868706 7.8256368298 3 0.3523795996 9.5887366734 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.013403304655242 @@ 4 2 -107.011126676767944 @@ 4 3 -106.946333947739518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2568 % Double Excitation Contribution (+/-): 0.8118 % / 1.9314 % ||T1||/||T2|| : 5.9543 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 | 64 | | 0.579515 | | 2 3 | 2 1 | 65 | | -0.337577 | | 3 2 | 1 1 | 33 | | 0.579461 | | 3 2 | 2 1 | 34 | | -0.337542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014241 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015008 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007059 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007470 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010169 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013807 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010165 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007250 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007860 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006650 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.006940 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007430 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013758 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019551 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027453 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017553 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025000 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013822 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013659 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006671 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008364 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007261 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013474 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006764 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007629 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009288 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008954 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012169 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009345 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006805 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007610 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008127 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010737 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011778 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008946 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009541 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015358 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016483 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007283 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007940 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007699 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008051 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011400 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012173 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012168 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010184 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017342 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020720 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024265 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013018 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015423 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020704 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022103 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.011250 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.012008 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011254 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011908 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007453 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007637 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007735 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008421 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007021 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007810 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008230 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011344 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011966 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006707 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.006806 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007611 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008128 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010739 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011779 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008947 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.009542 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015359 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016484 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013759 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019553 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027456 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017555 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025002 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013823 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013661 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006672 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008365 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007262 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007735 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008421 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007022 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007811 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008231 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010171 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013808 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010166 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013475 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006765 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007630 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007284 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007940 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007700 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008052 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011401 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012174 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014242 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015010 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007060 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007471 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010185 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.020723 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008955 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013019 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011250 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011255 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007251 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007861 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006651 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.006941 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.007431 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012169 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017344 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.024268 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015425 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022105 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012009 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011909 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007638 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009290 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012170 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009346 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011967 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006708 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020706 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011345 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.006625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1247 % Double Excitation Contribution (+/-): 0.8428 % / 2.0325 % ||T1||/||T2|| : 5.8119 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 | 64 | | -0.588725 | | 2 3 | 2 1 | 65 | | 0.329879 | | 3 2 | 1 1 | 33 | | 0.588816 | | 3 2 | 2 1 | 34 | | -0.329930 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014508 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015289 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007186 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007606 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008660 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011330 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014062 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010342 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007383 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008005 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007065 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007566 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015926 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020921 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028380 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018137 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025544 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014098 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013930 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006799 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008520 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007398 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013315 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007509 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009623 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009125 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012100 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009449 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006942 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007771 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008291 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010956 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012026 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.009127 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009724 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015667 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016808 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007421 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008096 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007841 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008196 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011613 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012400 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012684 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010720 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017955 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.021586 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024898 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013529 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015781 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.021412 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022454 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.011502 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.012207 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011537 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012085 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007658 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007729 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007598 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008259 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006892 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007663 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008071 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011511 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011643 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.006941 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007769 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008289 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010954 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012024 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009125 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009722 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015664 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016805 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015924 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020918 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028375 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018134 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025540 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014096 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013928 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006798 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008519 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007397 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007598 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008258 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006891 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007662 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008070 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011328 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014059 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010340 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013314 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007507 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007420 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008094 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007840 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008195 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011611 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012398 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014506 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015287 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.007185 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007605 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010719 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021583 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009123 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013527 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011500 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011536 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007382 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008004 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.007063 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.007565 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012682 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017952 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024894 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015778 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022450 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012206 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012083 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007728 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009621 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012098 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009447 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011642 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008659 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.021409 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011510 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.006783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9073 % Double Excitation Contribution (+/-): 0.9732 % / 2.1196 % ||T1||/||T2|| : 5.5977 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 | 64 | | 0.362908 | | 2 3 | 2 1 | 65 | | 0.561186 | | 3 2 | 1 1 | 33 | | 0.362508 | | 3 2 | 2 1 | 34 | | 0.560531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009477 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010003 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007519 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.007147 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014919 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.018014 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.026171 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016943 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009773 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014522 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019622 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011476 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016894 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009911 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008972 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023940 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012966 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013222 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008129 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013386 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015983 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020789 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.023052 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009787 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015108 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008165 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008909 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010861 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011593 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007338 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007846 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008554 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022442 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012714 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016373 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017356 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011534 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009758 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013778 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014892 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008145 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008784 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007075 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007805 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007762 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010041 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010957 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008574 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009336 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014519 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.015679 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007557 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007687 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008099 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.011156 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011982 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.013714 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.014488 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.007295 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019723 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.021164 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.010360 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.011192 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010881 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011599 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007333 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007430 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008171 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008916 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010874 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011607 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009795 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014537 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019638 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011484 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016917 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009924 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008983 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007771 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010052 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010969 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008582 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009345 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014533 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.015695 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007565 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007696 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008108 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.011170 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011997 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.013732 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.014507 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.018042 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.026201 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016961 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023965 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012982 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013239 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008140 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007348 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007857 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009488 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010014 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.007529 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.007305 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022471 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013405 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016385 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020814 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011543 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009797 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008156 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.010373 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007084 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010895 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008572 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012729 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017369 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009765 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014912 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008796 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007814 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.007156 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.016005 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.023079 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015124 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.021185 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.011206 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011613 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007439 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014938 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013796 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019743 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.007034 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2987135473742342 Iter. 1: Coupled cluster CCSD energy : -107.2852106994900367 Iter. 2: Coupled cluster CCSD energy : -107.2885733924741913 Iter. 3: Coupled cluster CCSD energy : -107.2903201071750203 Iter. 4: Coupled cluster CCSD energy : -107.2901604984602812 Iter. 5: Coupled cluster CCSD energy : -107.2901097751243782 Iter. 6: Coupled cluster CCSD energy : -107.2900990496396361 Iter. 7: Coupled cluster CCSD energy : -107.2900912546664358 Iter. 8: Coupled cluster CCSD energy : -107.2900872641568242 Iter. 9: Coupled cluster CCSD energy : -107.2900876080796166 Iter. 10: Coupled cluster CCSD energy : -107.2900876166796706 CCSD energy converged to within 0.10D-07 is -107.290087616680 Final 2-norm of the CC vector function: 8.62304307D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9891083971 Total RSTAR energy: -107.2987135474 Total CCSD energy: -107.2900876167 +--------------------------------------------+ ! 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: 37954 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 0.2711187599 7.3775167433 2 0.3178750545 8.6498202380 3 0.3335185255 9.0755007383 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.018968856737828 @@ 1 2 -106.972212562206522 @@ 1 3 -106.956569091189479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3813 % Double Excitation Contribution : 4.6187 % ||T1||/||T2|| : 4.5443 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 | 57 | | 0.807791 | | 1 1 | 2 2 | 58 | | 0.303423 | | 1 1 | 3 2 | 59 | | -0.364438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.045024 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.046853 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.046853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2516 % Double Excitation Contribution : 4.7484 % ||T1||/||T2|| : 4.4788 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 | 113 | | -0.540838 | | 2 2 | 2 1 | 114 | | 0.365271 | | 3 3 | 1 1 | 144 | | 0.540838 | | 3 3 | 2 1 | 145 | | -0.365271 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.009669 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009167 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012415 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.010544 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.011820 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.009154 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.012717 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.011240 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.021090 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.013591 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.009978 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.010677 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009093 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.016968 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011914 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021892 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.014656 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.011292 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.009669 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009167 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012415 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.010544 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.011820 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.009154 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.012717 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.011240 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.021090 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013591 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.009978 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.010677 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009093 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016968 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011914 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.021892 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.014656 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.011292 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.015528 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.033740 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.039614 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.027640 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040616 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.022589 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.024303 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012293 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015864 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013455 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009889 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.016262 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.030307 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.023455 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028456 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.013657 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.016927 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011112 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.011137 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014870 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015090 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011004 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.010097 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023886 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.015994 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029751 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017292 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.017959 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009070 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012122 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010179 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.010097 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.012673 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.009057 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.019278 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.010085 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012089 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.023886 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.012673 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.015994 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.009057 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029751 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.019278 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017292 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.010085 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.017959 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012089 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009070 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012122 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010179 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015528 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033740 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.039614 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.027640 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040616 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.022589 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.024303 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012293 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015864 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013455 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009889 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.016262 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.030307 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.023455 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028456 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.013657 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.016927 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011112 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.011137 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014870 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015090 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011004 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.010571 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010633 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010633 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.010571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.008716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1150 % Double Excitation Contribution : 4.8850 % ||T1||/||T2|| : 4.4126 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 | 113 | | 0.599566 | | 2 2 | 2 1 | 114 | | -0.307587 | | 3 3 | 1 1 | 144 | | 0.599566 | | 3 3 | 2 1 | 145 | | -0.307587 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.010502 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.010074 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.013560 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.011544 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013007 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.009312 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.012958 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.011869 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.022589 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.010164 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.010814 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.011318 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010181 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.018329 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.009329 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.023912 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.011718 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.012441 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010502 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010074 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.013560 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.011544 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013007 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.009312 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.012958 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.011869 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.022589 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.010164 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.010814 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.011318 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010181 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.018329 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.009329 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023912 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.011718 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.012441 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017087 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.034196 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.040764 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.028125 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.043267 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.024895 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.026346 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013425 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017317 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015034 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011031 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013514 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.022754 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.017685 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021827 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.011049 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013454 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.009005 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.027701 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.027378 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.032216 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021934 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.033312 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.019174 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.019754 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009916 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013158 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011339 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.027378 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021477 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.017355 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.013778 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016329 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009880 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.032216 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017355 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.021934 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.013778 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.033312 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016329 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.019174 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.019754 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009880 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009916 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013158 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011339 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017087 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034196 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.040764 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.028125 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.043267 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.024895 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.026346 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013425 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017317 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015034 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011031 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013514 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.022754 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.017685 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021827 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.011049 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.013454 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.009005 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.011674 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011674 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011674 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.011674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.008841 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.2688450874 7.3156469663 2 0.3088701335 8.4047838732 3 0.3146197774 8.5612396433 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.021242529277899 @@ 1 2 -106.981217483197312 @@ 1 3 -106.975467839265576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3673 % Double Excitation Contribution (+/-): 0.4832 % / 1.1495 % ||T1||/||T2|| : 7.7620 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 | 57 | | 0.807285 | | 1 1 | 2 2 | 58 | | 0.312585 | | 1 1 | 3 2 | 59 | | -0.369010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.005708 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006300 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.005389 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006251 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007265 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006930 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.010086 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.007453 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010233 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007232 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.005841 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.007706 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.011826 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010384 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.005622 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.019480 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.009970 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.010973 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.007041 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.016805 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.022437 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.007345 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011786 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006667 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.007571 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.006337 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.008627 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.005339 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.008553 | | 1 1 1 1 | 14 3 2 2 | 70 59 | (-) 2474 | 0.005620 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.007954 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010316 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.005632 | | 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005397 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005828 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007859 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009291 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011831 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014086 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017186 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.020296 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.012445 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.014754 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019292 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.023473 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.009969 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.011948 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011536 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013794 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005818 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006798 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008188 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010618 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005897 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006392 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005731 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007705 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.005366 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.006168 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.007880 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.005517 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007190 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009133 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.005326 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.005572 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.006624 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007606 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.009014 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.006185 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.007312 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.008783 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.010707 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.005406 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.006438 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005578 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005828 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007859 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009291 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011831 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014086 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017186 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.020296 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.012445 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.014754 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019292 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.023473 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.009969 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.011948 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011536 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013794 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005818 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006798 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008188 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010618 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005897 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006392 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005731 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007705 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.005366 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.006168 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.007880 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.005517 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007190 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009133 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.005326 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.005572 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.006624 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007606 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.009014 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.006185 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.007312 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.008783 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.010707 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.005406 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.006438 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.005111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6045 % Double Excitation Contribution (+/-): 0.4957 % / 0.8998 % ||T1||/||T2|| : 8.4059 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 | 113 | | 0.514023 | | 2 2 | 2 1 | 114 | | -0.381831 | | 2 2 | 3 1 | 115 | | -0.213788 | | 3 3 | 1 1 | 144 | | 0.514023 | | 3 3 | 2 1 | 145 | | -0.381831 | | 3 3 | 3 1 | 146 | | -0.213788 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.005796 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.004917 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005570 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.005326 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.005798 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.004859 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.005304 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.008704 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.009935 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006160 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007020 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.005066 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006915 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008030 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005443 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006176 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008915 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010374 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006648 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007636 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005378 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.005796 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.004917 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005570 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.005326 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.005798 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.004859 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.005304 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.008704 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.009935 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006160 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007020 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.005066 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006915 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008030 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005443 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006176 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008915 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010374 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006648 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007636 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.005378 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005486 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013481 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009255 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017787 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.010547 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011146 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005739 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007476 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006365 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.004777 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007633 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005553 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012497 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006972 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008156 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005751 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005634 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010479 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011557 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.013313 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010781 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.009114 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.007280 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012766 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013814 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.006949 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008108 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007204 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008424 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004773 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005717 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004804 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011557 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.011829 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011004 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006065 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008630 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009833 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009655 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.005183 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005550 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006159 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.013313 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010781 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011004 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006065 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008889 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005681 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005971 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009114 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007280 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008630 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005681 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.005686 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012766 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013814 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009833 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009655 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005971 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006949 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.008108 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.005183 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007204 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008424 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005550 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006159 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.004773 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005717 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004804 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005486 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013481 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009255 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017787 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.010547 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011146 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005739 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007476 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006365 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.004777 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007633 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.005553 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012497 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006972 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008156 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005751 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005634 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.005046 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005046 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005046 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.005046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.004725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5141 % Double Excitation Contribution (+/-): 0.3409 % / 1.1450 % ||T1||/||T2|| : 8.1424 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 | 113 | | 0.536089 | | 2 2 | 2 1 | 114 | | -0.377079 | | 3 3 | 1 1 | 144 | | -0.536089 | | 3 3 | 2 1 | 145 | | 0.377079 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006154 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005227 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005862 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.005382 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.006318 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.005607 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.008857 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010492 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.005791 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007092 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.004956 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.005329 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007078 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008445 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005188 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006205 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009157 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010885 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006366 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007629 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005616 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006154 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005227 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.005862 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.005382 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.006318 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.005607 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.008857 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.010492 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.005791 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.007092 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.004956 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.005329 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007078 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008445 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005188 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006205 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009157 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010885 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006366 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007629 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005616 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006017 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014494 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009888 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018790 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.011076 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011703 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006015 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007826 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006664 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.004977 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007944 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005699 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012630 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006950 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008159 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005728 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005302 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.012529 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013665 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010072 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.015855 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.006685 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010957 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012404 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015736 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.007098 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008671 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007306 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009140 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.005008 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006032 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005039 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013665 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.013519 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005461 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012482 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009783 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008359 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011449 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.005339 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005161 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006635 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010072 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015855 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005461 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012482 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.009504 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006210 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006377 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.006685 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.010957 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009783 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006210 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.006178 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012404 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015736 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008359 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011449 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006377 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007098 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008671 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.005339 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007306 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.009140 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005161 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006635 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.005008 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006032 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005039 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006017 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014494 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009888 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018790 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011076 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011703 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006015 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007826 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006664 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.004977 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007944 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.005699 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012630 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006950 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008159 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005728 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005302 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.005269 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005209 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005209 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | -0.005269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004876 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2569988530 6.9932945310 2 0.3334314871 9.0731323041 3 0.3362008991 9.1484918365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.033088763663031 @@ 2 2 -106.956656129544470 @@ 2 3 -106.953886717602316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1602 % Double Excitation Contribution : 4.8398 % ||T1||/||T2|| : 4.4342 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 | 63 | | 0.810227 | | 1 2 | 2 1 | 64 | | 0.302594 | | 1 2 | 3 1 | 65 | | -0.357805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.051708 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.059180 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.046017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4071 % Double Excitation Contribution : 4.5929 % ||T1||/||T2|| : 4.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.752410 | | 2 1 | 2 2 | 33 | | -0.517767 | | 2 1 | 3 2 | 34 | | -0.239276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.044198 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.043288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2989 % Double Excitation Contribution : 4.7011 % ||T1||/||T2|| : 4.5024 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 | 63 | | -0.216115 | | 1 2 | 2 1 | 64 | | 0.747383 | | 1 2 | 3 1 | 65 | | 0.340314 | | 1 2 | 4 1 | 66 | | -0.327077 | | 1 2 | 7 1 | 69 | | 0.284789 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.049190 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.054457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2543795927 6.9220208332 2 0.3311288283 9.0104737711 3 0.3326889010 9.0529255083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.035708023940501 @@ 2 2 -106.958958788335863 @@ 2 3 -106.957398715648509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.4005 % / 1.1908 % ||T1||/||T2|| : 7.8641 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 | 63 | | 0.809145 | | 1 2 | 2 1 | 64 | | 0.323601 | | 1 2 | 3 1 | 65 | | -0.358046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.029132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4414 % Double Excitation Contribution (+/-): 0.4322 % / 1.1264 % ||T1||/||T2|| : 7.9474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.755050 | | 2 1 | 2 2 | 33 | | -0.537747 | | 2 1 | 3 2 | 34 | | -0.256724 | | 2 1 | 4 2 | 35 | | -0.207335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005342 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006945 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006390 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005448 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009568 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005798 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006706 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005047 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009545 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007845 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.005863 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.012341 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.014362 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019106 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.009389 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012897 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.017860 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.021945 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.009969 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.011767 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.010580 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.012638 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.005320 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006164 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007550 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009643 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005747 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006099 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005248 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006978 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007574 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008697 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011131 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.012818 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016511 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019176 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011149 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012964 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.018069 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.021772 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010024 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.011763 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010550 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.012575 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005264 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006139 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007366 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009557 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005713 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006101 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005144 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006966 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005497 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007303 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006984 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012785 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.006325 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007495 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011164 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.014739 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.005033 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007774 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.008760 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008059 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013056 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.005640 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010007 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.012304 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015600 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.005927 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007210 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007608 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009157 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006131 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006693 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005762 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005657 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005720 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006729 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.005738 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007985 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.011199 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009386 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005121 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.018642 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.009480 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.009437 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007290 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015324 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020817 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.006187 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006586 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.006681 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005770 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007138 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.005313 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.006197 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008158 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009471 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011266 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013279 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.008660 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.010008 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.012721 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.015400 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.006015 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007297 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007600 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009038 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005498 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007009 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005757 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (+) 5861 | -0.005067 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007210 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005523 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | 0.005340 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010633 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.006159 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005091 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006276 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005689 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.004994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4472 % Double Excitation Contribution (+/-): 0.3901 % / 1.1627 % ||T1||/||T2|| : 7.9624 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 | 63 | | -0.266159 | | 1 2 | 2 1 | 64 | | 0.734042 | | 1 2 | 3 1 | 65 | | 0.337470 | | 1 2 | 4 1 | 66 | | -0.351962 | | 1 2 | 7 1 | 69 | | 0.316617 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.025962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024922 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2569988530 6.9932945310 2 0.3334314871 9.0731323041 3 0.3362008991 9.1484918365 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.033088763663002 @@ 3 2 -106.956656129544470 @@ 3 3 -106.953886717602288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1602 % Double Excitation Contribution : 4.8398 % ||T1||/||T2|| : 4.4342 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 | 79 | | 0.810227 | | 1 3 | 2 1 | 80 | | 0.302594 | | 1 3 | 3 1 | 81 | | -0.357805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.046017 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.051708 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4071 % Double Excitation Contribution : 4.5929 % ||T1||/||T2|| : 4.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.752410 | | 3 1 | 2 2 | 33 | | -0.517767 | | 3 1 | 3 2 | 34 | | -0.239276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.043288 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.044198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2989 % Double Excitation Contribution : 4.7011 % ||T1||/||T2|| : 4.5024 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 | 79 | | -0.216115 | | 1 3 | 2 1 | 80 | | 0.747383 | | 1 3 | 3 1 | 81 | | 0.340314 | | 1 3 | 4 1 | 82 | | -0.327077 | | 1 3 | 7 1 | 85 | | 0.284789 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.049190 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.054457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2543795927 6.9220208332 2 0.3311288283 9.0104737711 3 0.3326889010 9.0529255083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.035708023940472 @@ 3 2 -106.958958788335863 @@ 3 3 -106.957398715648480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.4005 % / 1.1908 % ||T1||/||T2|| : 7.8641 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 | 79 | | 0.809145 | | 1 3 | 2 1 | 80 | | 0.323601 | | 1 3 | 3 1 | 81 | | -0.358046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.029132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4414 % Double Excitation Contribution (+/-): 0.4322 % / 1.1264 % ||T1||/||T2|| : 7.9474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.755050 | | 3 1 | 2 2 | 33 | | -0.537747 | | 3 1 | 3 2 | 34 | | -0.256724 | | 3 1 | 4 2 | 35 | | -0.207335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005340 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006945 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006390 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005448 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009568 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005798 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006706 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005047 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009545 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008697 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.012818 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019176 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012964 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.021772 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.011763 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.012575 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006139 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009557 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006101 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006966 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007845 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.005863 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.012341 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014362 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019106 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009389 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012897 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017860 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.021945 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.009969 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.011767 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010580 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.012638 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005320 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006164 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007550 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009643 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005747 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006099 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005248 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006978 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005497 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007303 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006984 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012785 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.006325 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007495 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011164 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.014739 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.005033 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007774 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006197 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009471 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013279 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010008 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015400 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007297 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009038 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006131 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006693 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005657 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005762 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006729 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007009 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005720 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | 0.005342 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.005738 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007985 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.011199 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009386 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005121 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.018642 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.009480 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.009437 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007290 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015324 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020817 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.006187 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010633 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.006159 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006586 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.006681 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.008760 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008059 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013056 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.005640 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.010007 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.012304 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.015600 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.005927 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007210 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007608 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009157 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005770 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007138 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006276 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007070 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005757 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (+) 5892 | -0.005067 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007210 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005523 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.018069 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.010024 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.010550 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.005264 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007366 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005713 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005144 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.005313 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008158 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011266 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.008660 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.012721 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.006015 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007600 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005498 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007574 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011131 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.016511 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011149 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005091 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.004994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4472 % Double Excitation Contribution (+/-): 0.3901 % / 1.1627 % ||T1||/||T2|| : 7.9624 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 | 79 | | -0.266159 | | 1 3 | 2 1 | 80 | | 0.734042 | | 1 3 | 3 1 | 81 | | 0.337470 | | 1 3 | 4 1 | 82 | | -0.351962 | | 1 3 | 7 1 | 85 | | 0.316617 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.025962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.3178762087 8.6498516460 2 0.3191746604 8.6851843152 3 0.3912365550 10.6460882144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.972211407985654 @@ 4 2 -106.970912956244135 @@ 4 3 -106.898851061703468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1136 % Double Excitation Contribution : 4.8864 % ||T1||/||T2|| : 4.4119 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 | 64 | | 0.540451 | | 2 3 | 2 1 | 65 | | -0.365001 | | 3 2 | 1 1 | 33 | | 0.540450 | | 3 2 | 2 1 | 34 | | -0.365000 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010625 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010563 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010563 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | 0.010625 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.009662 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009160 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021876 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011283 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012374 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017272 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023486 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.017492 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.009112 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011856 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012326 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.009089 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012406 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010537 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011811 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016629 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023765 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034823 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.024035 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039158 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.022461 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023880 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012170 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015683 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013430 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009896 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026416 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013666 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016266 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010914 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011250 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015229 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019464 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014998 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010403 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010342 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.009147 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012707 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011232 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.021075 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.009971 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.010669 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009087 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016956 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014408 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020038 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.028632 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019568 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031159 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.017392 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018350 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009176 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012281 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010186 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.013581 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011906 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014645 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021284 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.010060 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012729 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.009147 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012707 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.011232 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.021075 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016629 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023765 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034823 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024035 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039158 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.022461 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023880 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012170 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015683 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013430 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009896 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.013581 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011906 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014645 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017272 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023486 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.017492 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026416 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.013666 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016266 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010914 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.009971 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.010669 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009087 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016956 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021876 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011283 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011251 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.010403 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010342 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.009662 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009160 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012406 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.010537 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011811 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014408 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020038 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.028632 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.019568 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031159 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017392 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.018350 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009176 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012281 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010186 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015229 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019464 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014998 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021284 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.010060 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012729 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012374 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.009112 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011856 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012326 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.009089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.008842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3444 % Double Excitation Contribution : 4.6556 % ||T1||/||T2|| : 4.5254 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 | 64 | | -0.542947 | | 2 3 | 2 1 | 65 | | 0.363711 | | 3 2 | 1 1 | 33 | | 0.542947 | | 3 2 | 2 1 | 34 | | -0.363711 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010692 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010692 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010692 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010692 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.009682 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009169 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021982 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011340 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014728 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022092 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.016557 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.009773 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011487 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012450 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010570 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011857 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014261 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022219 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034134 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.023518 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039006 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.022508 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023843 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012161 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015666 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013447 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009890 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025838 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013526 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016004 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010749 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010909 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014728 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019091 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014642 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.009773 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010079 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.009184 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012785 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011282 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.021182 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.010029 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.010718 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009142 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017039 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014261 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019877 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.028551 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019514 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031242 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.017514 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018433 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009230 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012362 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010258 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.013548 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011881 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014609 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021117 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.010099 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012664 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.008786 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.009184 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012785 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.011283 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.021182 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014261 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.022219 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034134 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.023518 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039006 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.022508 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023843 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012161 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015666 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013447 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009890 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.013548 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011881 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014609 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.014728 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.022092 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.016557 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025838 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013526 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016004 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010749 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.010029 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.010718 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009142 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017039 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.021982 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011340 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010909 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.009773 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010079 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009682 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009169 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012450 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010570 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011857 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014261 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019877 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.028551 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.019514 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.031242 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017514 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018433 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.009230 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012362 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010258 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.014728 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019091 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.014642 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021117 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.010099 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012664 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008786 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.009773 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.008631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2651 % Double Excitation Contribution : 4.7349 % ||T1||/||T2|| : 4.4855 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 | 64 | | 0.406872 | | 2 3 | 2 1 | 65 | | 0.518221 | | 3 2 | 1 1 | 33 | | 0.406918 | | 3 2 | 2 1 | 34 | | 0.518281 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | -0.010190 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010145 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010144 | | 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | 0.010188 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016714 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.009209 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008798 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.011792 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.010225 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.011316 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013221 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023917 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.032728 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023868 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011680 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.010383 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013887 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | -0.008837 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.010075 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009429 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.009629 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009109 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012421 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015515 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026218 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.016383 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.029435 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018398 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017889 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.009109 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011562 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010852 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.037468 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021001 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023056 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011770 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015182 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012714 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.009583 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010383 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020663 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.026584 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019859 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.009479 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011334 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.010818 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.016542 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012444 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010634 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.011915 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021344 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.012349 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.023044 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014747 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013510 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008828 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.008732 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.011754 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011046 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.020053 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.009340 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.010782 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016621 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.021115 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.011089 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.029779 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015999 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.017836 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008936 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011952 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009606 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.010641 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.010817 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.016540 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012420 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015513 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026215 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.016381 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.029432 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018396 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017887 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.009108 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011561 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010851 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.008731 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011753 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011044 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020050 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.009339 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.010781 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016619 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.021113 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023914 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.032724 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023865 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.037464 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020999 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023054 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011769 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015180 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012712 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.009582 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012443 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016712 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.009208 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008797 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.011791 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.010224 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.011088 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010382 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.010074 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009428 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.009478 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011332 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.009628 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009108 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010633 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.011914 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021342 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.012347 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023041 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014745 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013509 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.008827 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.011315 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020661 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026581 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.019857 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.029775 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015998 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.017834 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.008935 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011951 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009605 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013219 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.010640 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011678 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.010382 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013886 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | -0.008836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.008704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.3146188145 8.5612134400 2 0.3187419743 8.6734103259 3 0.3902698406 10.6197825779 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.975468802219297 @@ 4 2 -106.971345642401019 @@ 4 3 -106.899817776087104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5141 % Double Excitation Contribution (+/-): 0.3409 % / 1.1450 % ||T1||/||T2|| : 8.1424 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 | 64 | | 0.536081 | | 2 3 | 2 1 | 65 | | -0.377089 | | 3 2 | 1 1 | 33 | | 0.536080 | | 3 2 | 2 1 | 34 | | -0.377088 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005208 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005269 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005269 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | 0.005208 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009158 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010885 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005615 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007442 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011340 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008433 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005307 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006459 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006154 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005227 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005863 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006962 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010862 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016761 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011566 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019264 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011135 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011802 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006029 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007780 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006658 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.004926 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013398 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007084 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008325 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005640 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006077 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005461 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009088 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007050 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005219 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005382 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006318 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.005606 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008857 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010491 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.004956 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.005328 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007079 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008445 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005566 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008817 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010072 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013589 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006686 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009280 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012405 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015259 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007099 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008611 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007306 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009040 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005008 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006076 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005043 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005791 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007093 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005188 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006206 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006366 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007630 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008358 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010685 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.005208 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005161 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006470 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005382 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006318 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.005607 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008857 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.010491 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006962 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010862 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016761 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011566 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019264 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011135 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011802 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006029 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007780 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006658 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.004926 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.005791 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007093 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005188 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006206 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006366 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007630 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007442 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011340 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008433 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013398 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007084 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008325 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005640 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.004956 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.005328 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007079 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008445 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009158 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010885 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005615 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010072 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005461 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005219 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006686 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007099 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007306 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005161 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006154 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005227 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005863 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005566 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008817 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013589 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009280 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015259 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008611 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009040 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006076 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005043 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006077 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009088 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007050 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010685 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.005208 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006470 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005307 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006459 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012405 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008358 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4385 % Double Excitation Contribution (+/-): 0.3539 % / 1.2076 % ||T1||/||T2|| : 7.9399 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 | 64 | | -0.550395 | | 2 3 | 2 1 | 65 | | 0.370041 | | 3 2 | 1 1 | 33 | | 0.550398 | | 3 2 | 2 1 | 34 | | -0.370041 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005373 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005373 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005373 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005373 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009375 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011146 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005748 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006140 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008562 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011784 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008730 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005823 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006242 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006315 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005365 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006010 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008381 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011996 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017651 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012183 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019925 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011461 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012171 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006210 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008010 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006854 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005066 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013364 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006970 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008248 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005572 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006186 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005614 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009049 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007086 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005505 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006479 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.005734 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009074 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010747 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.005084 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.005441 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007239 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008643 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005811 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009179 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010665 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014057 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007076 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009580 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013052 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015663 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007371 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008813 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007633 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009251 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005260 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006197 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005158 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005647 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006918 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005058 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006059 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006209 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007442 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008576 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010496 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.005031 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005250 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006330 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005505 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006479 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.005734 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.009074 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.010747 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008381 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011996 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017651 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012183 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019925 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011461 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012171 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006210 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008010 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006854 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005066 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005647 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006918 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005058 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006059 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006209 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007442 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008562 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011784 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008730 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013364 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006969 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008248 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005572 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.005084 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.005441 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007239 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008643 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009375 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011145 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005748 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010665 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005614 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007076 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007371 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007633 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005250 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006315 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005365 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006010 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005810 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009179 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014057 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009580 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015662 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008812 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009251 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006197 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005158 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006186 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009049 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007086 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010495 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.005031 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006330 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006140 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.005824 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006242 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013052 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008576 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.004998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.3966 % / 1.1905 % ||T1||/||T2|| : 7.8745 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 | 64 | | 0.430581 | | 2 3 | 2 1 | 65 | | 0.510526 | | 2 3 | 4 1 | 67 | | 0.199329 | | 3 2 | 1 1 | 33 | | 0.430678 | | 3 2 | 2 1 | 34 | | 0.510662 | | 3 2 | 4 1 | 36 | | 0.199371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007461 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008825 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.005818 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.005579 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007965 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009869 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016020 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010922 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005849 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006892 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005085 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005601 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009492 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013924 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009240 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015687 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009676 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009514 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006131 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005730 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.018276 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010389 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011270 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005775 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007464 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006253 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006977 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007818 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010592 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.012992 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008798 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005558 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.005683 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.007528 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.008720 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005520 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006581 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011430 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007890 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010160 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011355 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007786 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007229 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010625 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012335 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006586 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007735 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005931 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007215 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.005813 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005471 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008264 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009919 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.005334 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006834 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008216 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008717 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010434 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.005479 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011683 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014461 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006496 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007938 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006951 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008690 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005860 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.005681 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.007526 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.008718 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005600 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009490 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013922 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009239 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015683 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009674 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009512 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006130 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005729 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005812 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.005470 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008261 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009916 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.005333 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006832 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008214 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008714 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010432 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009866 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016016 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010919 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.018271 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010386 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011268 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005773 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007463 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006252 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005518 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006579 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007459 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008822 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.005816 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.005478 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011427 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006975 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010157 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010589 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007784 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005557 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006585 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.006494 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005929 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006949 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005084 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007888 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011353 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007228 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012332 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007733 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007213 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.005578 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007816 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012988 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008795 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014457 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007936 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008688 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005858 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007964 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005848 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006891 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010622 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.005039 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2900876166796706 Iter. 1: Coupled cluster CC3 energy : -107.3008383322227246 Iter. 2: Coupled cluster CC3 energy : -107.3002244716141718 Iter. 3: Coupled cluster CC3 energy : -107.3003272454984938 Iter. 4: Coupled cluster CC3 energy : -107.3004010847872252 Iter. 5: Coupled cluster CC3 energy : -107.3004079559000843 Iter. 6: Coupled cluster CC3 energy : -107.3004006392203991 Iter. 7: Coupled cluster CC3 energy : -107.3004011486235498 Iter. 8: Coupled cluster CC3 energy : -107.3004018806712168 Iter. 9: Coupled cluster CC3 energy : -107.3004016667353255 Iter. 10: Coupled cluster CC3 energy : -107.3004017299962101 Iter. 11: Coupled cluster CC3 energy : -107.3004017441390516 Iter. 12: Coupled cluster CC3 energy : -107.3004017223807836 Iter. 13: Coupled cluster CC3 energy : -107.3004017229388012 CC3 energy converged to within 0.10D-07 is -107.300401722939 Final 2-norm of the CC vector function: 1.17585048D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9891083971 Total RSTAR energy: -107.2900876167 Total CC3 energy: -107.3004017229 +--------------------------------------------+ ! 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: 37954 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= 0.333519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665287923 7.2526173703 2 0.3167600466 8.6194793293 3 0.3293570408 8.9622609790 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.033872930637514 @@ 1 2 -106.983641676379065 @@ 1 3 -106.971044682154300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9205 % Double Excitation Contribution : 9.0795 % ||T1||/||T2|| : 3.1645 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 | 57 | | 0.789451 | | 1 1 | 2 2 | 58 | | 0.290635 | | 1 1 | 3 2 | 59 | | -0.360627 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.072880 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067699 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.072880 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.190705 Printed all double excitations greater than 0.060264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8874 % Double Excitation Contribution : 8.1126 % ||T1||/||T2|| : 3.3655 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 | 113 | | -0.530805 | | 2 2 | 2 1 | 114 | | 0.359810 | | 3 3 | 1 1 | 144 | | 0.530805 | | 3 3 | 2 1 | 145 | | -0.359810 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.058820 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.058820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5539 % Double Excitation Contribution : 9.4461 % ||T1||/||T2|| : 3.0962 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 | 113 | | 0.578311 | | 2 2 | 2 1 | 114 | | -0.313100 | | 3 3 | 1 1 | 144 | | 0.578311 | | 3 3 | 2 1 | 145 | | -0.313100 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.061803 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061469 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= 0.329357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266540 7.252919 2 0.316765 8.619619 3 0.329367 8.962524 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.971035011405291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9373 % Double Excitation Contribution : 9.0627 % ||T1||/||T2|| : 3.1677 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 | 57 | | 0.789531 | | 1 1 | 2 2 | 58 | | 0.290654 | | 1 1 | 3 2 | 59 | | -0.360655 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.072767 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067647 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.072767 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.190722 Printed all double excitations greater than 0.060208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8977 % Double Excitation Contribution : 8.1023 % ||T1||/||T2|| : 3.3678 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 | 113 | | -0.530861 | | 2 2 | 2 1 | 114 | | 0.359805 | | 3 3 | 1 1 | 144 | | 0.530861 | | 3 3 | 2 1 | 145 | | -0.359805 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.058767 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.058767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.191727 Printed all double excitations greater than 0.056929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5710 % Double Excitation Contribution : 9.4290 % ||T1||/||T2|| : 3.0993 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 | 113 | | 0.578379 | | 2 2 | 2 1 | 114 | | -0.313108 | | 3 3 | 1 1 | 144 | | 0.578379 | | 3 3 | 2 1 | 145 | | -0.313108 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.061736 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.190338 Printed all double excitations greater than 0.061413 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= 0.316765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266575 7.253866 2 0.316770 8.619752 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.983631645593107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9874 % Double Excitation Contribution : 9.0126 % ||T1||/||T2|| : 3.1774 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 | 57 | | 0.789762 | | 1 1 | 2 2 | 58 | | 0.290731 | | 1 1 | 3 2 | 59 | | -0.360740 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.072430 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067490 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.072430 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.190775 Printed all double excitations greater than 0.060042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9292 % Double Excitation Contribution : 8.0708 % ||T1||/||T2|| : 3.3749 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 | 113 | | -0.530987 | | 2 2 | 2 1 | 114 | | 0.359827 | | 3 3 | 1 1 | 144 | | 0.530987 | | 3 3 | 2 1 | 145 | | -0.359827 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.058599 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9109 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056818 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266723 7.257915 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266724 7.257923 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.033677968870876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1752 % Double Excitation Contribution : 8.8248 % ||T1||/||T2|| : 3.2143 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 | 57 | | 0.790472 | | 1 1 | 2 2 | 58 | | 0.291271 | | 1 1 | 3 2 | 59 | | -0.360955 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.071146 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066870 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.071146 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.190971 Printed all double excitations greater than 0.059413 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.314620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2649370244 7.2093031634 2 0.3095224023 8.4225330113 3 0.3143369304 8.5535429835 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.035464698502466 @@ 1 2 -106.990879320612464 @@ 1 3 -106.986064792573814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4265 % Double Excitation Contribution (+/-): 1.2694 % / 2.3041 % ||T1||/||T2|| : 5.1946 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 | 57 | | 0.803191 | | 1 1 | 2 2 | 58 | | 0.303357 | | 1 1 | 3 2 | 59 | | -0.370384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007720 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009502 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008624 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011897 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008541 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010630 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010219 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.013173 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019410 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.016012 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008607 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028078 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013603 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014621 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008447 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021063 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026190 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008364 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011547 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010468 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007682 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009740 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008809 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012292 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009986 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012130 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.018345 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019625 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025842 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027884 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.033609 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036829 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023668 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025795 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029745 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.034322 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012349 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014451 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014825 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017082 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007703 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009088 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011736 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008275 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.010078 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011559 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013421 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007759 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009191 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010594 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012678 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008268 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008792 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011929 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012850 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014850 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016361 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011449 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012434 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013540 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015663 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008042 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007752 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007902 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.018345 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019625 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025842 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027884 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.033609 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036829 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023668 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025795 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029745 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.034322 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012349 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014451 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014825 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017082 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007703 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009088 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011736 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008275 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.010078 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011559 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013421 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007759 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009191 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010594 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012678 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008268 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008792 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011929 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012850 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014850 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016361 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011449 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012434 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013540 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015663 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008042 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007752 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.007562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4384 % Double Excitation Contribution (+/-): 1.0855 % / 1.4760 % ||T1||/||T2|| : 6.1676 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 | 113 | | 0.516064 | | 2 2 | 2 1 | 114 | | -0.379019 | | 2 2 | 3 1 | 115 | | -0.206578 | | 3 3 | 1 1 | 144 | | 0.516064 | | 3 3 | 2 1 | 145 | | -0.379019 | | 3 3 | 3 1 | 146 | | -0.206578 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006738 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007345 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007691 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009450 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009825 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008003 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008323 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013617 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014816 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009154 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010007 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006512 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006410 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006788 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009193 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010336 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006986 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007706 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010876 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012338 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007913 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008870 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006738 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007345 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007691 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.009450 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009825 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008003 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008323 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013617 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014816 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009154 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010007 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006512 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006410 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006788 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009193 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010336 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006986 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007706 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010876 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012338 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007913 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008870 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009083 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020833 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013948 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023416 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.012505 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013105 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007999 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011483 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007992 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016073 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008050 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009446 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006762 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021850 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022752 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008221 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023762 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018522 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016082 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012159 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018682 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019595 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008612 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010001 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009034 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010328 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022752 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008221 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021729 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.018486 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010094 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014137 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006966 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013691 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013336 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006767 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007428 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023762 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018522 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.018486 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010094 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013031 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008473 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007260 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016082 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012159 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014137 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006966 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008473 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008223 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018682 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019595 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013691 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013336 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007260 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008612 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.010001 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009034 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010328 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006767 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007428 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009083 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020833 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013948 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023416 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012505 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013105 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007999 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011483 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007992 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016073 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008050 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009446 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.006402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2704 % Double Excitation Contribution (+/-): 0.6690 % / 2.0606 % ||T1||/||T2|| : 5.9696 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 | 113 | | 0.534732 | | 2 2 | 2 1 | 114 | | -0.374209 | | 3 3 | 1 1 | 144 | | -0.534732 | | 3 3 | 2 1 | 145 | | 0.374209 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007122 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007527 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008066 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009584 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.010614 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008099 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008761 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013922 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015566 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008777 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010130 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006875 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007118 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009406 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010821 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006729 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007766 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011132 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012893 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007619 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008898 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007122 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007527 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008066 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009584 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010614 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008099 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008761 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013922 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.015566 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008777 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010130 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006875 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007118 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009406 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010821 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006729 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007766 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011132 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012893 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007619 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008898 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009852 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022226 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014803 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024610 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013064 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013695 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006653 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008336 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011926 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008199 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016287 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008045 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009481 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024039 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008362 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024915 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.018319 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.026437 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011830 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018068 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018375 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021873 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008942 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010462 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009178 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011086 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008362 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024915 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023209 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009655 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019788 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006629 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015152 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012110 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015304 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007887 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018319 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.026437 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009655 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019788 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013278 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008847 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007512 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011830 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018068 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.006629 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015152 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008847 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008529 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018375 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021873 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012110 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015304 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007512 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008942 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010462 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009178 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011086 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007887 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009852 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022226 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.014803 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024610 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013064 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013695 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006653 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008336 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011926 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008199 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016287 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008045 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.006609 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= 0.314337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264933 7.209207 2 0.309520 8.422462 3 0.314334 8.553471 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 -106.986067430644965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4265 % Double Excitation Contribution (+/-): 1.2694 % / 2.3041 % ||T1||/||T2|| : 5.1946 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 | 57 | | 0.803191 | | 1 1 | 2 2 | 58 | | 0.303357 | | 1 1 | 3 2 | 59 | | -0.370384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007720 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009502 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008624 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011897 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008541 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010630 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010219 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.013173 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019410 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.016012 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008607 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028078 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013603 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014621 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008447 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021063 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026190 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008364 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011547 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010468 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007682 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009740 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008809 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012292 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009986 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012130 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.018345 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019625 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025842 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027884 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.033609 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036829 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023668 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025795 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029745 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.034322 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012349 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014451 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014825 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017082 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007703 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009088 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011736 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008275 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.010078 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011559 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013421 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007759 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009191 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010594 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012678 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008268 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008792 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011929 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012850 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014850 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016361 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011449 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012434 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013540 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015663 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008042 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007752 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007902 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.018345 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019625 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025842 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027884 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.033609 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036829 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023668 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025795 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029745 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.034322 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012349 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014451 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014825 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017082 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007703 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009088 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011736 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008275 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.010078 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011559 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013421 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007759 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009191 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010594 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012678 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008268 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008792 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011929 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012850 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014850 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016361 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011449 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012434 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013540 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015663 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008042 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007752 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.007562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4384 % Double Excitation Contribution (+/-): 1.0855 % / 1.4760 % ||T1||/||T2|| : 6.1676 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 | 113 | | 0.516064 | | 2 2 | 2 1 | 114 | | -0.379020 | | 2 2 | 3 1 | 115 | | -0.206578 | | 3 3 | 1 1 | 144 | | 0.516064 | | 3 3 | 2 1 | 145 | | -0.379020 | | 3 3 | 3 1 | 146 | | -0.206578 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006738 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007345 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007691 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009450 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009825 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008003 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008323 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013617 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014816 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009154 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010007 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006512 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006410 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006788 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009193 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010336 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006986 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007706 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010876 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012338 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007913 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008870 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006738 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007345 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007691 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.009450 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009825 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008003 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008323 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013617 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014816 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009154 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010007 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006512 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006410 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006788 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009193 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010336 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006986 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007706 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010876 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012338 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007913 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008870 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009083 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020833 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013948 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023416 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.012505 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013105 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007999 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011483 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007992 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016073 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008050 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009446 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006762 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021850 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022752 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008221 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023762 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018522 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016082 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012159 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018682 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019595 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008612 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010001 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009034 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010328 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022752 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008221 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021729 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.018486 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010094 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014137 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006966 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013691 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013336 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006767 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007428 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023762 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018522 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.018486 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010094 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013031 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008473 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007260 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016082 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012159 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014137 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006966 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008473 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008223 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018682 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019595 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013691 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013336 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007260 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008612 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.010001 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009034 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010328 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006767 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007428 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009083 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020833 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013948 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023416 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012505 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013105 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007999 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011483 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007992 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016073 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008050 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009446 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.006402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2704 % Double Excitation Contribution (+/-): 0.6690 % / 2.0606 % ||T1||/||T2|| : 5.9696 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 | 113 | | 0.534732 | | 2 2 | 2 1 | 114 | | -0.374209 | | 3 3 | 1 1 | 144 | | -0.534732 | | 3 3 | 2 1 | 145 | | 0.374209 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007122 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007527 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008066 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009584 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.010614 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008099 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008761 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013922 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015566 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008777 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010130 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006875 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007118 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009406 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010821 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006729 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007766 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011132 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012893 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007619 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008898 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007122 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007527 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008066 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009584 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010614 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008099 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008761 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013922 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.015566 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008777 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010130 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006875 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007118 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009406 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010821 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006729 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007766 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011132 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012893 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007619 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008898 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009852 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022226 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014803 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024610 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013064 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013695 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006653 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008336 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011926 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008199 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016287 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008045 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009481 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024039 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008362 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024915 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.018319 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.026437 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011830 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018068 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018375 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021873 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008942 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010462 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009178 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011086 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008362 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024915 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023209 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009655 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019788 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006629 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015152 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012110 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015304 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007887 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018319 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.026437 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009655 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019788 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013278 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008847 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007512 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011830 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018068 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.006629 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015152 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008847 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008529 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018375 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021873 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012110 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015304 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007512 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008942 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010462 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009178 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011086 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007887 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009852 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022226 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.014803 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024610 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013064 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013695 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006653 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008336 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011926 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008199 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016287 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008045 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.006609 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= 0.309520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264959 7.209905 2 0.309526 8.422621 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.990876080646302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4357 % Double Excitation Contribution (+/-): 1.2657 % / 2.2986 % ||T1||/||T2|| : 5.2015 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 | 57 | | 0.803242 | | 1 1 | 2 2 | 58 | | 0.303344 | | 1 1 | 3 2 | 59 | | -0.370394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007715 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009494 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008618 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011890 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008536 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010627 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010194 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.013148 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019373 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.015988 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008593 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028048 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013589 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014607 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008442 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021048 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026178 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008360 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011548 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010456 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007677 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009736 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008797 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012280 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009979 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012126 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.018298 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019576 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025783 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027823 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.033544 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036761 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023626 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025753 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029713 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.034287 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012341 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014442 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014816 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017073 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007701 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009087 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011735 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008257 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.010058 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011539 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013398 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007746 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009177 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010583 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012665 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008249 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008773 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011904 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012824 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014825 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016335 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011430 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012415 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013527 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015648 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008038 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007743 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007896 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.018298 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019576 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025783 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027823 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.033544 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036761 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023626 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025753 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029713 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.034287 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012341 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014442 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014816 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017073 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007701 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009087 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011735 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008257 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.010058 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011539 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013398 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007746 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009177 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010583 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012665 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008249 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008773 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011904 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012824 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014825 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016335 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011430 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012415 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013527 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015648 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008038 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007743 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.007552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4429 % Double Excitation Contribution (+/-): 1.0831 % / 1.4739 % ||T1||/||T2|| : 6.1731 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 | 113 | | 0.516092 | | 2 2 | 2 1 | 114 | | -0.379021 | | 2 2 | 3 1 | 115 | | -0.206572 | | 3 3 | 1 1 | 144 | | 0.516092 | | 3 3 | 2 1 | 145 | | -0.379021 | | 3 3 | 3 1 | 146 | | -0.206572 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006736 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007331 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007678 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009433 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009809 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007992 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008312 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013601 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014800 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009145 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009999 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006506 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006405 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006782 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009186 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010330 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006982 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007702 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010871 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012334 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007910 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008868 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006736 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007331 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007678 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.009433 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009809 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007992 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008312 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013601 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014800 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009145 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009999 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006506 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006405 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006782 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009186 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010330 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006982 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007702 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010871 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012334 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007910 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008868 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009068 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020802 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013932 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023401 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.012500 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013101 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007998 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011470 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007985 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016064 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008047 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009444 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006758 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021804 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022711 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008206 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023724 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018492 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016062 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012143 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018666 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019580 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008607 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.009997 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009031 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010325 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022711 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008206 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021697 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.018464 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010081 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014121 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006958 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013681 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013327 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006765 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007426 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023724 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018492 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.018464 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010081 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013020 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008466 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007257 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016062 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012143 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014121 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006958 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008466 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008215 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018666 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019580 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013681 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013327 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007257 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008607 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009997 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009031 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010325 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006765 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007426 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009068 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020802 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013932 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023401 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012500 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013101 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007998 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011470 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007985 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016064 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008047 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009444 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.006396 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265062 7.212716 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265064 7.212750 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.035338029186519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5156 % Double Excitation Contribution (+/-): 1.2296 % / 2.2548 % ||T1||/||T2|| : 5.2630 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 | 57 | | 0.803468 | | 1 1 | 2 2 | 58 | | 0.303567 | | 1 1 | 3 2 | 59 | | -0.370465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007697 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.009447 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008586 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.011866 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008525 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010639 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010042 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012960 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.019122 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.015821 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008510 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.027810 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.013500 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.014527 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008414 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020965 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.026125 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.008353 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011580 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010377 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007650 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009720 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008681 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012179 | | 1 1 1 1 | 14 3 2 2 | 70 59 | (-) 2474 | 0.007482 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009941 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012100 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017823 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019149 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025196 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027296 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032921 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.036174 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023222 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025388 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029412 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033997 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.012301 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.014403 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014747 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017010 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007692 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009083 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011730 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.008061 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.009879 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011333 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013206 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007612 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.009056 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.010486 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012573 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008041 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008589 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011648 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.012600 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014553 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016079 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011253 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012260 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013392 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015519 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008007 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007631 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007841 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017823 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019149 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025196 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027296 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032921 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.036174 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023222 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025388 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029412 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033997 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.012301 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.014403 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014747 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017010 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007692 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009083 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011730 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.008061 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.009879 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011333 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013206 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007612 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.009056 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.010486 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012573 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008041 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008589 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011648 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.012600 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014553 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016079 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011253 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012260 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013392 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015519 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008007 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007631 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.007467 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.336201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543659156 6.9216486583 2 0.3305344963 8.9943011732 3 0.3347902037 9.1101048631 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.046035807375674 @@ 2 2 -106.969867226648063 @@ 2 3 -106.965611519220076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0735 % Double Excitation Contribution : 8.9265 % ||T1||/||T2|| : 3.1941 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 | 63 | | 0.791536 | | 1 2 | 2 1 | 64 | | 0.294126 | | 1 2 | 3 1 | 65 | | -0.353328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.079649 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076987 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.070776 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5048 % Double Excitation Contribution : 8.4952 % ||T1||/||T2|| : 3.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.742734 | | 2 1 | 2 2 | 33 | | -0.512109 | | 2 1 | 3 2 | 34 | | -0.230181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.067923 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062930 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.066894 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6186 % Double Excitation Contribution : 8.3814 % ||T1||/||T2|| : 3.3062 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 | 63 | | -0.208345 | | 1 2 | 2 1 | 64 | | 0.738890 | | 1 2 | 3 1 | 65 | | 0.335131 | | 1 2 | 4 1 | 66 | | -0.329510 | | 1 2 | 7 1 | 69 | | 0.280350 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074300 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.070326 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064452 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.058317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 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= 0.334790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254370 6.921765 2 0.330537 8.994366 3 0.334791 9.110124 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.965610834021945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 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 | 63 | | 0.791556 | | 1 2 | 2 1 | 64 | | 0.294141 | | 1 2 | 3 1 | 65 | | -0.353345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.079615 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076970 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.070744 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5094 % Double Excitation Contribution : 8.4906 % ||T1||/||T2|| : 3.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.742774 | | 2 1 | 2 2 | 33 | | -0.512089 | | 2 1 | 3 2 | 34 | | -0.230197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.067895 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062914 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.066866 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6229 % Double Excitation Contribution : 8.3771 % ||T1||/||T2|| : 3.3072 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 | 63 | | -0.208362 | | 1 2 | 2 1 | 64 | | 0.738897 | | 1 2 | 3 1 | 65 | | 0.335134 | | 1 2 | 4 1 | 66 | | -0.329517 | | 1 2 | 7 1 | 69 | | 0.280367 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074270 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.070309 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064426 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.058302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191440 Printed all double excitations greater than 0.057886 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= 0.330537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254376 6.921921 2 0.330546 8.994627 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.969855245419851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0927 % Double Excitation Contribution : 8.9073 % ||T1||/||T2|| : 3.1979 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 | 63 | | 0.791616 | | 1 2 | 2 1 | 64 | | 0.294173 | | 1 2 | 3 1 | 65 | | -0.353382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.079523 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076927 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.070636 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5230 % Double Excitation Contribution : 8.4770 % ||T1||/||T2|| : 3.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.742861 | | 2 1 | 2 2 | 33 | | -0.512094 | | 2 1 | 3 2 | 34 | | -0.230214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.067808 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062872 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.066778 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254498 6.925241 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254498 6.925244 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.045903683805136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3362 % Double Excitation Contribution : 8.6638 % ||T1||/||T2|| : 3.2469 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 | 63 | | 0.792726 | | 1 2 | 2 1 | 64 | | 0.294591 | | 1 2 | 3 1 | 65 | | -0.353768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.078006 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076188 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.068893 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058869 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.332689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2526975044 6.8762488802 2 0.3288444941 8.9483138745 3 0.3318793853 9.0308974655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.047704218574140 @@ 2 2 -106.971557228829212 @@ 2 3 -106.968522337610594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8170 % Double Excitation Contribution (+/-): 0.9183 % / 2.2646 % ||T1||/||T2|| : 5.5152 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 | 63 | | 0.804941 | | 1 2 | 2 1 | 64 | | 0.315490 | | 1 2 | 3 1 | 65 | | -0.359292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.039608 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038637 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8564 % Double Excitation Contribution (+/-): 0.9976 % / 2.1461 % ||T1||/||T2|| : 5.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.753390 | | 2 1 | 2 2 | 33 | | -0.533803 | | 2 1 | 3 2 | 34 | | -0.247154 | | 2 1 | 4 2 | 35 | | -0.204628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016938 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012268 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024282 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027266 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033655 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.017344 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022298 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.027151 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031572 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.012645 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014401 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013478 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015526 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008369 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010647 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016831 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017722 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023387 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024799 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.031221 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033839 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020760 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022417 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027380 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031419 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012575 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014402 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013420 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015456 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008113 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010538 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010629 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016383 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.014881 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022021 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009748 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016175 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.018281 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021697 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.007309 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008489 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009607 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011069 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007313 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007321 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009887 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.013540 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.017896 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.014231 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007846 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026588 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.012779 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012382 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008854 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019107 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024224 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007631 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007892 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.011170 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.011898 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016057 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017137 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.020430 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.022422 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015088 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.016249 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018690 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021561 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.007243 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008619 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009539 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010955 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007737 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.008210 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008756 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010421 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007889 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008994 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.007380 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.007092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0186 % Double Excitation Contribution (+/-): 0.8569 % / 2.1245 % ||T1||/||T2|| : 5.7045 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 | 63 | | -0.249810 | | 1 2 | 2 1 | 64 | | 0.735594 | | 1 2 | 3 1 | 65 | | 0.334472 | | 1 2 | 4 1 | 66 | | -0.353690 | | 1 2 | 7 1 | 69 | | 0.311892 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 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= 0.331879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252688 6.876004 2 0.328836 8.948073 3 0.331871 9.030669 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.968530727587662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8170 % Double Excitation Contribution (+/-): 0.9183 % / 2.2646 % ||T1||/||T2|| : 5.5152 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 | 63 | | 0.804943 | | 1 2 | 2 1 | 64 | | 0.315486 | | 1 2 | 3 1 | 65 | | -0.359294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.039608 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038637 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8564 % Double Excitation Contribution (+/-): 0.9976 % / 2.1461 % ||T1||/||T2|| : 5.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.753390 | | 2 1 | 2 2 | 33 | | -0.533803 | | 2 1 | 3 2 | 34 | | -0.247154 | | 2 1 | 4 2 | 35 | | -0.204628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016938 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012268 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024282 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027266 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033655 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.017344 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022298 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.027151 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031572 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.012645 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014401 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013478 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015526 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008369 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010647 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016831 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017722 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023387 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024799 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.031221 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033839 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020760 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022417 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027380 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031419 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012575 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014402 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013420 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015456 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008113 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010538 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010629 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016383 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.014881 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022021 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009748 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016175 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.018281 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021697 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.007309 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008489 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009607 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011069 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007313 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007321 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009887 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.013541 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.017896 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.014231 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007846 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026588 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.012779 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012382 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008854 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019107 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024224 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007631 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007892 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.011170 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.011898 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016057 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017137 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.020430 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.022422 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015088 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.016249 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018690 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021561 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.007243 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008619 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009539 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010955 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007737 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.008210 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008756 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010421 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007889 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008994 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.007380 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.007092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0186 % Double Excitation Contribution (+/-): 0.8569 % / 2.1245 % ||T1||/||T2|| : 5.7045 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 | 63 | | -0.249805 | | 1 2 | 2 1 | 64 | | 0.735596 | | 1 2 | 3 1 | 65 | | 0.334469 | | 1 2 | 4 1 | 66 | | -0.353691 | | 1 2 | 7 1 | 69 | | 0.311893 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034533 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= 0.328836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252709 6.876561 2 0.328857 8.948654 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.971544736524137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8224 % Double Excitation Contribution (+/-): 0.9166 % / 2.2610 % ||T1||/||T2|| : 5.5200 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 | 63 | | 0.804974 | | 1 2 | 2 1 | 64 | | 0.315496 | | 1 2 | 3 1 | 65 | | -0.359304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.039564 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038615 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8615 % Double Excitation Contribution (+/-): 0.9957 % / 2.1428 % ||T1||/||T2|| : 5.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.753432 | | 2 1 | 2 2 | 33 | | -0.533809 | | 2 1 | 3 2 | 34 | | -0.247145 | | 2 1 | 4 2 | 35 | | -0.204600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008955 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007903 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011243 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007663 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009961 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016908 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012247 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024245 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027225 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033611 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.017324 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022273 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.027130 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031550 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.012639 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014395 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013474 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015521 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008369 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010645 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016800 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017692 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023350 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024762 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.031176 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033795 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020736 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022393 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027359 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031398 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012569 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014397 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013416 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015452 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008113 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010537 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008919 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011350 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010203 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017682 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008320 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009641 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013664 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016939 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010613 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016362 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.014862 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.021997 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009738 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016159 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.018269 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021684 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.007307 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008486 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009604 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011066 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007606 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007308 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007317 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009875 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.013521 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.017873 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.014216 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007839 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026567 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.012770 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012375 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008851 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019098 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024217 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007629 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007890 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.011154 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.011882 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016035 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017116 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.020406 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.022399 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015072 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.016234 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018678 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021549 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.007240 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008617 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009536 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010952 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007737 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.008205 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008753 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010420 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007883 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008989 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.007377 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.007086 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252785 6.878626 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.047616857817772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9241 % Double Excitation Contribution (+/-): 0.8808 % / 2.1951 % ||T1||/||T2|| : 5.6135 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 | 63 | | 0.805296 | | 1 2 | 2 1 | 64 | | 0.315831 | | 1 2 | 3 1 | 65 | | -0.359384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.038765 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035076 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.336201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543659156 6.9216486583 2 0.3305344963 8.9943011732 3 0.3347902037 9.1101048631 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.046035807375702 @@ 3 2 -106.969867226648049 @@ 3 3 -106.965611519220090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0735 % Double Excitation Contribution : 8.9265 % ||T1||/||T2|| : 3.1941 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 | 79 | | 0.791536 | | 1 3 | 2 1 | 80 | | 0.294126 | | 1 3 | 3 1 | 81 | | -0.353328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.070776 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064912 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.079649 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5048 % Double Excitation Contribution : 8.4952 % ||T1||/||T2|| : 3.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.742734 | | 3 1 | 2 2 | 33 | | -0.512109 | | 3 1 | 3 2 | 34 | | -0.230181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.066894 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062022 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.067923 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6186 % Double Excitation Contribution : 8.3814 % ||T1||/||T2|| : 3.3062 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 | 79 | | -0.208345 | | 1 3 | 2 1 | 80 | | 0.738890 | | 1 3 | 3 1 | 81 | | 0.335131 | | 1 3 | 4 1 | 82 | | -0.329510 | | 1 3 | 7 1 | 85 | | 0.280350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064452 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.058317 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074300 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.070326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 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= 0.334790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254370 6.921765 2 0.330537 8.994366 3 0.334791 9.110124 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.965610834021959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 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 | 79 | | 0.791556 | | 1 3 | 2 1 | 80 | | 0.294141 | | 1 3 | 3 1 | 81 | | -0.353345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.070744 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064896 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.079615 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5094 % Double Excitation Contribution : 8.4906 % ||T1||/||T2|| : 3.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.742774 | | 3 1 | 2 2 | 33 | | -0.512089 | | 3 1 | 3 2 | 34 | | -0.230197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.066866 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062007 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.067895 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6229 % Double Excitation Contribution : 8.3771 % ||T1||/||T2|| : 3.3072 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 | 79 | | -0.208362 | | 1 3 | 2 1 | 80 | | 0.738897 | | 1 3 | 3 1 | 81 | | 0.335134 | | 1 3 | 4 1 | 82 | | -0.329517 | | 1 3 | 7 1 | 85 | | 0.280367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064426 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.058302 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074270 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.070309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191440 Printed all double excitations greater than 0.057886 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= 0.330537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254376 6.921921 2 0.330546 8.994627 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.969855245419851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0927 % Double Excitation Contribution : 8.9073 % ||T1||/||T2|| : 3.1979 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 | 79 | | 0.791616 | | 1 3 | 2 1 | 80 | | 0.294173 | | 1 3 | 3 1 | 81 | | -0.353382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.070636 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064847 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.079523 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5230 % Double Excitation Contribution : 8.4770 % ||T1||/||T2|| : 3.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.742861 | | 3 1 | 2 2 | 33 | | -0.512094 | | 3 1 | 3 2 | 34 | | -0.230214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.066778 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061964 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.067808 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254498 6.925241 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254498 6.925244 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.045903683805150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3362 % Double Excitation Contribution : 8.6638 % ||T1||/||T2|| : 3.2469 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 | 79 | | 0.792726 | | 1 3 | 2 1 | 80 | | 0.294591 | | 1 3 | 3 1 | 81 | | -0.353768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.068893 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064012 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.078006 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058869 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.332689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2526975044 6.8762488802 2 0.3288444941 8.9483138745 3 0.3318793853 9.0308974655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.047704218574154 @@ 3 2 -106.971557228829212 @@ 3 3 -106.968522337610608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8170 % Double Excitation Contribution (+/-): 0.9183 % / 2.2646 % ||T1||/||T2|| : 5.5152 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 | 79 | | 0.804941 | | 1 3 | 2 1 | 80 | | 0.315490 | | 1 3 | 3 1 | 81 | | -0.359292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035946 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.039608 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8564 % Double Excitation Contribution (+/-): 0.9976 % / 2.1461 % ||T1||/||T2|| : 5.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.753390 | | 3 1 | 2 2 | 33 | | -0.533803 | | 3 1 | 3 2 | 34 | | -0.247154 | | 3 1 | 4 2 | 35 | | -0.204628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017722 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024799 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033839 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022417 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031419 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014402 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015456 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010538 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016938 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012268 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024282 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027266 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033655 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.017344 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022298 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027151 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031572 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012645 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014401 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013478 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015526 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008369 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010647 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.011898 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017137 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022422 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016249 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021561 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008619 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010955 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007321 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007313 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007737 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009887 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.013540 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.017896 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.014231 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007846 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026588 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.012779 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012382 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008854 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019107 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024224 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010421 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007631 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.010629 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016383 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.014881 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.022021 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009748 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016175 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.018281 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021697 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.007309 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008489 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009607 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011069 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007892 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008994 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008763 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.008210 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008756 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.027380 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.012575 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013420 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008113 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.011170 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016057 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.020430 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015088 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018690 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.007243 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009539 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016831 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023387 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.031221 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.020760 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007889 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.007380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.007092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0186 % Double Excitation Contribution (+/-): 0.8569 % / 2.1245 % ||T1||/||T2|| : 5.7045 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 | 79 | | -0.249810 | | 1 3 | 2 1 | 80 | | 0.735594 | | 1 3 | 3 1 | 81 | | 0.334472 | | 1 3 | 4 1 | 82 | | -0.353690 | | 1 3 | 7 1 | 85 | | 0.311892 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 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= 0.331879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252688 6.876004 2 0.328836 8.948073 3 0.331871 9.030669 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.968530727587677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8170 % Double Excitation Contribution (+/-): 0.9183 % / 2.2646 % ||T1||/||T2|| : 5.5152 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 | 79 | | 0.804943 | | 1 3 | 2 1 | 80 | | 0.315486 | | 1 3 | 3 1 | 81 | | -0.359294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035946 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.039608 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8564 % Double Excitation Contribution (+/-): 0.9976 % / 2.1461 % ||T1||/||T2|| : 5.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.753390 | | 3 1 | 2 2 | 33 | | -0.533803 | | 3 1 | 3 2 | 34 | | -0.247154 | | 3 1 | 4 2 | 35 | | -0.204628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008960 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007906 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011247 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007665 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009962 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017722 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024799 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033839 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022417 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031419 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014402 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015456 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010538 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016938 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012268 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024282 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027266 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033655 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.017344 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022298 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027151 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031572 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012645 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014401 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013478 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015526 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008369 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010647 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008928 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011360 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010209 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017693 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008324 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009646 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013668 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016943 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.011898 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017137 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022422 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016249 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021561 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008619 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010955 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007608 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007321 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007313 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007737 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009887 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.013541 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.017896 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.014231 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007846 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026588 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.012779 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012382 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008854 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019107 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024224 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010421 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007631 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.010629 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016383 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.014881 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.022021 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009748 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016175 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.018281 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021697 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.007309 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008489 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009607 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011069 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007892 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008994 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008763 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.008210 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008756 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.027380 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.012575 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013420 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008113 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.011170 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016057 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.020430 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015088 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018690 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.007243 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009539 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016831 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023387 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.031221 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.020760 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007889 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.007380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.007092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0186 % Double Excitation Contribution (+/-): 0.8569 % / 2.1245 % ||T1||/||T2|| : 5.7045 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 | 79 | | -0.249805 | | 1 3 | 2 1 | 80 | | 0.735596 | | 1 3 | 3 1 | 81 | | 0.334469 | | 1 3 | 4 1 | 82 | | -0.353691 | | 1 3 | 7 1 | 85 | | 0.311893 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034533 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= 0.328836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252709 6.876561 2 0.328857 8.948654 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.971544736524123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8224 % Double Excitation Contribution (+/-): 0.9166 % / 2.2610 % ||T1||/||T2|| : 5.5200 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 | 79 | | 0.804974 | | 1 3 | 2 1 | 80 | | 0.315496 | | 1 3 | 3 1 | 81 | | -0.359304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035901 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.039564 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8615 % Double Excitation Contribution (+/-): 0.9957 % / 2.1428 % ||T1||/||T2|| : 5.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.753432 | | 3 1 | 2 2 | 33 | | -0.533809 | | 3 1 | 3 2 | 34 | | -0.247145 | | 3 1 | 4 2 | 35 | | -0.204600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008955 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007903 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011243 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007663 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009961 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017692 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024762 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.033795 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.022393 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.031398 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.014397 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015452 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010537 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016908 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012247 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024245 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027225 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.033611 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.017324 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.022273 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.027130 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.031550 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.012639 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.014395 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013474 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015521 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008369 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010645 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008919 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011350 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010203 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.017682 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008320 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.009641 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013664 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016939 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007693 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.011882 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017116 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.022399 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016234 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021549 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008617 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010952 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007606 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007205 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007317 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007308 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007737 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009875 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.013521 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.017873 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.014216 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007839 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026567 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.012770 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012375 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008851 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019098 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024217 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010420 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007629 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.010613 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016362 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.014862 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.021997 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009738 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016159 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.018269 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021684 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.007307 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008486 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009604 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011066 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007890 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008989 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008760 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.008205 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008753 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.027359 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.012569 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013416 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008113 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.011154 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016035 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.020406 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015072 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018678 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.007240 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009536 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016800 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023350 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.031176 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.020736 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007883 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.007377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.007086 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252785 6.878626 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.047616857817786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9241 % Double Excitation Contribution (+/-): 0.8808 % / 2.1951 % ||T1||/||T2|| : 5.6135 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 | 79 | | 0.805296 | | 1 3 | 2 1 | 80 | | 0.315831 | | 1 3 | 3 1 | 81 | | -0.359384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.038765 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035076 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.391237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3167129026 8.6181964757 2 0.3180737098 8.6552259250 3 0.3896223387 10.6021631560 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.983688820382739 @@ 4 2 -106.982328013118391 @@ 4 3 -106.910779384208993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4295 % Double Excitation Contribution : 8.5705 % ||T1||/||T2|| : 3.2662 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 | 64 | | 0.529571 | | 2 3 | 2 1 | 65 | | -0.358802 | | 3 2 | 1 1 | 33 | | 0.529571 | | 3 2 | 2 1 | 34 | | -0.358802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012128 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025664 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018155 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025728 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034210 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024790 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014919 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014319 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014198 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011817 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012000 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026903 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038040 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052702 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035752 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050631 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026003 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027512 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013219 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016351 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012912 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033558 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015527 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018652 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018009 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024585 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030888 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022826 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013714 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012466 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012819 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016463 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021672 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017701 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031415 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013840 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014231 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021625 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025958 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035669 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.047830 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032061 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043350 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020947 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022086 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013125 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012358 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012554 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019715 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014995 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017113 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028846 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011782 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015200 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012819 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016463 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021672 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017701 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.031415 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026903 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038040 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.052702 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035752 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050631 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.026003 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027512 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013219 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016351 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012912 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012358 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012554 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019715 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014995 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017113 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025728 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034210 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024790 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033558 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015527 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018652 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013840 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014231 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021625 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025664 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018009 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013714 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012466 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012128 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014198 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011817 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012000 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025958 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035669 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047830 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032061 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043350 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020947 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022086 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013125 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024585 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030888 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022826 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028846 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011782 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015200 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018155 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014919 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.011710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6191 % Double Excitation Contribution : 8.3809 % ||T1||/||T2|| : 3.3063 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 | 64 | | -0.532342 | | 2 3 | 2 1 | 65 | | 0.357255 | | 3 2 | 1 1 | 33 | | 0.532342 | | 3 2 | 2 1 | 34 | | -0.357255 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012173 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025779 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016097 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024245 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033129 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024150 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013177 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013442 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014259 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011863 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012048 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026028 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037454 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052466 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035571 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050647 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026091 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027539 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013233 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016361 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012942 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033003 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015359 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018404 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017773 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024245 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030626 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022569 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013177 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012225 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012875 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016532 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021786 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017779 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031569 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013916 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014289 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011774 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021724 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026028 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035777 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048037 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032193 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043591 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021112 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022215 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013210 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012286 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012478 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019599 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014916 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017019 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028714 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011823 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015141 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012875 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016532 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021786 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017779 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031569 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026028 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037454 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.052466 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.035571 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050647 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026091 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027539 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013233 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016361 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012942 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012286 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012478 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.019599 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014916 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017019 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024245 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033129 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.024150 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.033003 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015359 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018404 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013916 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014289 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011774 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021724 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025779 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017773 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013177 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012225 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012173 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014259 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011863 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012048 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026028 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035777 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.048037 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.032193 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043591 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021112 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022215 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013210 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024245 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.030626 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022569 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028714 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011823 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015141 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016097 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013177 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.011580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3916 % Double Excitation Contribution : 8.6084 % ||T1||/||T2|| : 3.2583 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 | 64 | | 0.397070 | | 2 3 | 2 1 | 65 | | 0.508018 | | 2 3 | 4 1 | 67 | | 0.192385 | | 3 2 | 1 1 | 33 | | 0.397113 | | 3 2 | 2 1 | 34 | | 0.508073 | | 3 2 | 4 1 | 36 | | 0.192406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019592 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.013449 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023940 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036564 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.049177 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.034524 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016906 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013886 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017366 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014635 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014767 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020776 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028015 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.040972 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025905 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038622 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.021575 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020650 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011891 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048037 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.024147 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026443 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012775 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015845 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012217 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.021552 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034805 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.044061 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.031318 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013309 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014955 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013007 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018709 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012620 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025104 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015960 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020134 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025170 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.037337 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.022318 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032819 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.018081 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016330 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.012248 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.015258 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019640 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017088 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.029384 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.012815 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014265 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.020991 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.024649 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040974 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.019081 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021314 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012788 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014483 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013006 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018707 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012619 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.025101 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020774 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028012 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.040968 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025902 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038618 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021572 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020647 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011890 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012247 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.015257 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019638 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017086 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.029380 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012813 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014264 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.020989 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.024646 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036560 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.049171 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.034520 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048031 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.024144 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026440 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012774 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015843 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012216 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015958 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019590 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.013447 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.021550 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014633 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014765 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013308 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014953 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020132 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025167 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.037333 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022315 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032815 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.018080 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016328 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034802 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.044056 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.031314 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040969 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.019079 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021312 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012787 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023937 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014481 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016905 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013884 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.011736 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= 0.389622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316716 8.618291 2 0.318075 8.655270 3 0.389627 10.602285 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.910774894592649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4343 % Double Excitation Contribution : 8.5657 % ||T1||/||T2|| : 3.2672 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 | 64 | | 0.529588 | | 2 3 | 2 1 | 65 | | -0.358808 | | 3 2 | 1 1 | 33 | | 0.529588 | | 3 2 | 2 1 | 34 | | -0.358808 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012126 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025660 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018149 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025720 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034197 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024783 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014916 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014316 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014196 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011815 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012000 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026889 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038023 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052681 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035739 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050622 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026000 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027508 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013218 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016350 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012911 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033551 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015525 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018650 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018000 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024574 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030876 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022818 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013710 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012464 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012812 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016454 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021660 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017694 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031404 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013836 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014228 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021621 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025943 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035650 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.047807 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032048 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043340 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020944 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022083 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013124 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012352 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012549 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019709 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014993 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017111 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028840 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011781 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015199 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012812 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016454 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021660 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017694 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.031404 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026889 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038023 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.052681 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035739 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050622 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.026000 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027508 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013218 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016350 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012911 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012352 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012549 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019709 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014993 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017111 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025720 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034197 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024783 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033551 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015525 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018650 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013836 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014228 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021621 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025660 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018000 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013710 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012464 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012126 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014196 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011815 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012000 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025943 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035650 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047807 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032048 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043340 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020944 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022083 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013124 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024574 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030876 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022818 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028840 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011781 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015199 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018149 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014916 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.011707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6240 % Double Excitation Contribution : 8.3760 % ||T1||/||T2|| : 3.3074 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 | 64 | | -0.532367 | | 2 3 | 2 1 | 65 | | 0.357253 | | 3 2 | 1 1 | 33 | | 0.532367 | | 3 2 | 2 1 | 34 | | -0.357253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012170 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025777 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016088 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024233 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033114 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024140 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013175 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013441 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014256 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011861 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012047 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026012 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037435 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.052445 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035560 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050635 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.026087 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027537 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013234 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016362 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012944 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032994 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015356 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018401 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017764 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024233 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030613 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022560 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013175 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012224 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012867 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016525 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021776 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017771 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031559 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013912 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014285 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011772 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021720 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026012 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035759 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048015 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032181 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043580 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021108 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022213 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013210 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012280 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012473 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019592 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014912 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017016 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028705 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011820 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015137 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012867 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016525 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021776 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017771 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031559 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026012 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037435 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.052445 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.035560 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050635 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026087 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027537 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013234 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016362 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012944 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012280 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012473 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.019592 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014912 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017016 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024233 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033114 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.024140 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032994 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015356 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018401 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013912 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014285 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011772 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021720 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025777 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017764 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013175 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012224 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012170 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014256 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011861 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012047 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026012 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035759 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.048015 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.032181 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043580 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021108 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022213 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013210 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024233 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.030613 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022560 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028705 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011820 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015137 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016088 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013175 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.011577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3968 % Double Excitation Contribution : 8.6032 % ||T1||/||T2|| : 3.2594 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 | 64 | | 0.397083 | | 2 3 | 2 1 | 65 | | 0.508031 | | 2 3 | 4 1 | 67 | | 0.192391 | | 3 2 | 1 1 | 33 | | 0.397126 | | 3 2 | 2 1 | 34 | | 0.508087 | | 3 2 | 4 1 | 36 | | 0.192412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019589 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.013448 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023927 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036550 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.049157 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.034511 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016902 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013883 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017363 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014630 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014762 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020763 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027998 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.040954 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025896 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038611 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.021570 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020648 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011893 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048026 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.024143 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026441 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012775 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015845 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012217 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.021538 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034788 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.044041 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.031306 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013306 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014952 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013000 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018699 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012614 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025094 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015956 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020120 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025153 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.037316 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.022307 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032809 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.018078 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016328 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.012242 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.015251 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019630 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017081 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.029373 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.012811 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014261 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.020987 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.024645 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040964 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.019078 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021312 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012788 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014478 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012999 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018697 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012612 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.025091 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020760 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027995 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.040950 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025893 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038607 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021568 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020646 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011892 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012240 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.015249 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019627 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017079 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.029370 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012810 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014260 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.020985 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.024643 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036547 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.049152 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.034508 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048021 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.024141 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026439 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012774 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015843 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012216 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015955 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019587 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.013446 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.021535 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014629 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014760 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013305 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014950 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020118 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025151 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.037312 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022305 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032805 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.018076 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016326 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034784 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.044036 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.031303 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040960 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.019076 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021310 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012787 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023924 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014477 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016900 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013882 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.011732 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= 0.318075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316772 8.619799 2 0.318122 8.656550 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.982279345057876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6326 % Double Excitation Contribution : 8.3674 % ||T1||/||T2|| : 3.3092 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 | 64 | | 0.530253 | | 2 3 | 2 1 | 65 | | -0.359108 | | 3 2 | 1 1 | 33 | | 0.530253 | | 3 2 | 2 1 | 34 | | -0.359108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012045 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025572 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017847 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025298 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033680 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024462 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014789 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014247 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014160 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011795 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012025 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026300 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037243 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051778 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035172 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050176 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025911 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027410 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013203 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016356 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012958 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033280 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015476 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018583 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017660 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024105 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030305 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022467 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013581 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012394 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012478 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016032 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021183 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017380 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.030938 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013686 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014099 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011615 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021468 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025261 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034755 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.046787 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031409 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042841 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020851 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021974 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013124 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012087 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012352 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019438 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014894 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017048 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028543 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011734 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015127 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012478 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016032 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021183 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017380 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.030938 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026300 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037243 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.051778 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035172 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050176 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.025911 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027410 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013203 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016356 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012958 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012087 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012352 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019438 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014894 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017048 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025298 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.033680 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024462 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033280 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015476 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018583 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013686 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014099 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011615 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021468 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025572 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017660 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013581 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012394 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012045 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014160 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011795 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012025 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025261 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034755 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046787 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.031409 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042841 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020851 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021974 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013124 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024105 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030305 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022467 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028543 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011734 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015127 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017847 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014789 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.011571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8277 % Double Excitation Contribution : 8.1723 % ||T1||/||T2|| : 3.3521 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 | 64 | | -0.533029 | | 2 3 | 2 1 | 65 | | 0.357541 | | 3 2 | 1 1 | 33 | | 0.533029 | | 3 2 | 2 1 | 34 | | -0.357541 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011437 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011437 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011437 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011437 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012088 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025690 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015659 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023743 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032578 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023802 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013044 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013380 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014218 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011840 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012072 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025312 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036594 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051521 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.034976 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050184 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025997 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027437 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013218 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016367 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012990 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032717 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015305 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018329 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017409 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023743 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030030 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022197 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013044 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012159 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012532 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016104 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021300 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017457 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031095 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013762 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014156 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011687 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021567 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025312 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034844 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.046979 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031533 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043077 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021015 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022104 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013212 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012018 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012278 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019325 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014814 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016953 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028404 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011772 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015064 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012532 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016104 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021300 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017457 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031095 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.025312 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036594 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.051521 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.034976 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050184 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025997 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027437 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013218 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016367 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012990 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012018 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012278 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.019325 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014814 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.016953 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023743 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.032578 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023802 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032717 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015305 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018329 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013762 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014156 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011687 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021567 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025690 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017409 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013044 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012159 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012088 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014218 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011840 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012072 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.025312 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034844 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.046979 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.031533 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043077 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021015 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022104 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013212 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023743 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.030030 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022197 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028404 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011772 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015064 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015659 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013044 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.191654 Printed all double excitations greater than 0.011435 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316771 8.619786 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.983630420388181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6358 % Double Excitation Contribution : 8.3642 % ||T1||/||T2|| : 3.3100 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 | 64 | | 0.530252 | | 2 3 | 2 1 | 65 | | -0.359119 | | 3 2 | 1 1 | 33 | | 0.530252 | | 3 2 | 2 1 | 34 | | -0.359119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012042 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025568 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017841 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025288 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033674 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024456 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014790 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014249 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014156 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.011793 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012024 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026284 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037225 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051757 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.035162 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050168 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025906 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027408 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013203 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016356 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012959 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033278 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015474 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018583 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017652 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024097 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030300 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022462 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013583 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012395 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012472 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016026 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021171 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017373 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.030928 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013680 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014095 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011613 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021463 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025247 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034740 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.046769 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.031401 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042834 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.020847 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021975 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013126 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012084 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012349 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.019435 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014892 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017047 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028541 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011733 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015128 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012472 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016026 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021171 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017373 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.030928 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026284 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037225 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.051757 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.035162 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050168 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.025906 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027408 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013203 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016356 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012959 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012084 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012349 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.019435 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014892 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017047 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025288 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.033674 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024456 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033278 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015474 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018583 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013680 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014095 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011613 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021463 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025568 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017652 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013583 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012395 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012042 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014156 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011793 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012024 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025247 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034740 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046769 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.031401 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042834 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020847 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021975 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013126 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024097 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030300 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022462 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028541 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011733 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015128 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017841 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014790 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.011568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.390270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143188936 8.5530521780 2 0.3178433549 8.6489576501 3 0.3888917590 10.5822830696 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.986082829344667 @@ 4 2 -106.982558367989142 @@ 4 3 -106.911509963963852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1903 % Double Excitation Contribution (+/-): 0.6906 % / 2.1191 % ||T1||/||T2|| : 5.8814 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 | 64 | | 0.534701 | | 2 3 | 2 1 | 65 | | -0.373922 | | 3 2 | 1 1 | 33 | | 0.534702 | | 3 2 | 2 1 | 34 | | -0.373922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011196 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012957 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008336 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012525 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017246 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012499 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007380 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007672 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007151 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012997 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018712 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026251 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017807 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025417 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013116 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013855 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008258 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017265 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008112 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009656 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007225 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011257 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009908 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015081 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006777 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011241 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007779 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008296 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009853 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010879 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008287 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008935 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014198 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015831 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006965 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007194 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009501 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010916 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011877 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008669 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017059 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018862 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023517 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012157 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015761 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018676 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021625 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009008 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010537 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009248 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011067 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008926 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010273 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006783 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007819 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007654 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008931 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012282 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014634 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007787 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007779 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008296 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009853 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010879 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008287 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008935 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014198 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015831 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012997 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018712 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026251 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017807 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025417 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013116 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013855 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008258 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008926 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010273 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006783 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007819 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007654 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008931 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012525 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017246 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012499 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017265 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008112 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009656 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006965 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007194 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009501 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010916 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011196 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012957 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008669 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007225 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018862 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009908 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012157 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006777 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009008 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009248 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007151 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011877 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017059 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023517 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015761 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021625 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010537 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011067 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011257 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015081 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011241 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014634 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007787 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008336 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007380 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007672 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018676 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.006705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0692 % Double Excitation Contribution (+/-): 0.7267 % / 2.2041 % ||T1||/||T2|| : 5.7550 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 | 64 | | -0.547189 | | 2 3 | 2 1 | 65 | | 0.367842 | | 3 2 | 1 1 | 33 | | 0.547190 | | 3 2 | 2 1 | 34 | | -0.367843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011460 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013256 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009249 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013099 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017515 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012645 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007551 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007378 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007327 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013877 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019626 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027226 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018461 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026187 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013472 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014237 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008469 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017234 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008018 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009590 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007204 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011267 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010178 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014976 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006994 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011225 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007994 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008519 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010115 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011180 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008509 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009159 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014574 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016236 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007147 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007355 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009726 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011172 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012247 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009235 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017581 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019827 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024203 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012778 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016200 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019573 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022173 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009336 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010774 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009652 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011313 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008814 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010130 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007700 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007529 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008778 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012618 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014447 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007660 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007994 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008518 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010115 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011180 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008509 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009159 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014574 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016236 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013877 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019626 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027226 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018461 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026187 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013472 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014237 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008469 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008814 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010130 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007700 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007529 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008778 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013099 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017515 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012645 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017234 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008018 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009590 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007147 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007355 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009726 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011172 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011460 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013256 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009235 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007204 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019827 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010178 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012778 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006994 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009336 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009652 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007327 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012247 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017581 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024203 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.016200 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022173 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010774 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011313 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011267 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014976 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011225 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014447 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007660 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009249 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007551 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007378 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019573 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.006848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution (+/-): 0.9067 % / 2.2410 % ||T1||/||T2|| : 5.5470 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 | 64 | | 0.422050 | | 2 3 | 2 1 | 65 | | 0.510191 | | 2 3 | 4 1 | 67 | | 0.199371 | | 3 2 | 1 1 | 33 | | 0.422142 | | 3 2 | 2 1 | 34 | | 0.510311 | | 3 2 | 4 1 | 36 | | 0.199417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009041 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010409 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012728 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017220 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.024566 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016772 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008626 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008790 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007489 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010693 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015515 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021827 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014114 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020613 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011408 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011013 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023953 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012165 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013206 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007944 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012326 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015387 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.019685 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.021938 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008196 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014823 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007446 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009079 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009918 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012194 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013324 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007398 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008493 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009882 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024173 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014645 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018847 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019946 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014903 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012477 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015966 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017610 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008282 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009542 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007426 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008755 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007701 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008872 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009823 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007771 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008594 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013035 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.014755 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007164 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009104 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010542 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010622 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.012383 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017360 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020302 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008184 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009630 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008748 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010592 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009077 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009916 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012191 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013321 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010690 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015511 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021822 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014111 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020609 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011405 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011011 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007699 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008870 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009821 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007770 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008592 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013032 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.014751 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007163 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009101 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010539 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010620 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.012380 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017216 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.024560 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016768 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023948 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012162 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013203 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007942 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007396 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008492 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009039 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010407 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024168 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012323 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018843 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.019680 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014899 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008194 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007488 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007444 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008280 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008182 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007425 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008746 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009880 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014642 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019942 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012474 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017606 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009540 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008753 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015383 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.021933 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014819 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020298 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009627 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010589 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012726 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008624 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008788 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015962 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.007097 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= 0.388892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314305 8.552679 2 0.317830 8.648581 3 0.388877 10.581872 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.911525062093759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1903 % Double Excitation Contribution (+/-): 0.6906 % / 2.1191 % ||T1||/||T2|| : 5.8814 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 | 64 | | 0.534710 | | 2 3 | 2 1 | 65 | | -0.373911 | | 3 2 | 1 1 | 33 | | 0.534711 | | 3 2 | 2 1 | 34 | | -0.373912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011197 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012957 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008336 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012525 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017245 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012499 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007380 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007672 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007151 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012997 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018713 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026252 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017808 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025417 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013116 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013855 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008258 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017264 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008112 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009656 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007225 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011256 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009908 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015081 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006777 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011241 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007779 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008296 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009854 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010879 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008287 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008935 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014199 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015831 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006965 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007195 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009502 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010916 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011877 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008670 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017060 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018862 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023517 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012158 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015761 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018677 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021625 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009009 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010538 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009248 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011067 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008926 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010273 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006783 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007819 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007653 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008931 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012282 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014634 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007787 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007779 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008296 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009854 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010879 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008287 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008935 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014199 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015831 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012997 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018713 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026252 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017808 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025417 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013116 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013855 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008258 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008926 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010273 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006783 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007819 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007653 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008931 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012525 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017245 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012499 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017264 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008112 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009656 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006965 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007195 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009502 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010916 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011197 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012957 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008670 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007225 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018862 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009908 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012158 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006777 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009009 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009248 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007151 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011877 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017060 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023517 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015761 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021625 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010538 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011067 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011256 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015081 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011241 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014634 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007787 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008336 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007380 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007672 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018677 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.006705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0692 % Double Excitation Contribution (+/-): 0.7267 % / 2.2041 % ||T1||/||T2|| : 5.7550 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 | 64 | | -0.547189 | | 2 3 | 2 1 | 65 | | 0.367842 | | 3 2 | 1 1 | 33 | | 0.547190 | | 3 2 | 2 1 | 34 | | -0.367843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011460 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013256 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009249 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013099 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017515 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012645 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007551 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007378 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007327 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013877 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019626 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027226 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018461 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026187 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013472 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014237 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008469 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017234 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008018 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009590 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007204 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011267 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010178 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014976 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006994 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011225 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007994 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008519 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010115 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011180 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008509 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009159 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014574 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016236 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007147 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007355 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009726 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011172 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012247 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009235 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017581 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019827 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024203 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012778 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016200 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019573 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022173 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009336 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010774 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009652 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011313 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008814 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010130 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007700 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007529 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008778 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012618 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014447 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007660 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007994 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008518 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010115 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011180 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008509 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009159 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014574 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016236 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013877 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019626 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027226 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018461 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026187 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013472 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014237 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008469 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008814 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010130 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007700 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007529 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008778 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013099 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017515 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012645 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017234 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008018 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009590 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007147 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007355 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009726 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011172 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011460 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013256 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009235 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007204 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019827 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010178 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012778 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006994 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009336 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009652 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007327 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012247 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017581 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024203 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.016200 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022173 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010774 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011313 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011267 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014976 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011225 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014447 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007660 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009249 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007551 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007378 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019573 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.006848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution (+/-): 0.9067 % / 2.2410 % ||T1||/||T2|| : 5.5470 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 | 64 | | 0.422037 | | 2 3 | 2 1 | 65 | | 0.510200 | | 2 3 | 4 1 | 67 | | 0.199375 | | 3 2 | 1 1 | 33 | | 0.422129 | | 3 2 | 2 1 | 34 | | 0.510321 | | 3 2 | 4 1 | 36 | | 0.199420 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009041 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010409 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012729 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017220 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.024566 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016772 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008626 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008790 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007489 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010693 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015514 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021826 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014113 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020613 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.011408 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011013 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023954 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012165 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013206 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007944 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012326 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015387 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.019685 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.021939 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008196 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014823 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007446 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009079 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009918 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012194 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013324 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007398 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008493 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009882 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024173 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014645 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018847 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019946 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014902 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012476 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015965 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017609 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008282 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009542 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007426 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008755 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007701 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008873 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009824 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007772 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008594 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013035 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.014755 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007164 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009104 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010542 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010622 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.012383 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017360 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020303 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008184 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009630 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008749 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010592 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009077 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009916 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012191 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013321 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010690 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015511 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021821 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014110 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020608 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011405 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011010 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007699 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008870 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009821 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007770 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008592 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013032 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.014751 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007163 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009102 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010539 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010620 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.012380 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017216 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.024560 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016768 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023948 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012162 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013203 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007942 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007396 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008491 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009039 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010407 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024167 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012323 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018843 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.019680 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014899 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008194 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007488 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007444 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008280 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008182 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007425 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008746 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009880 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014642 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019941 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012473 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017605 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009540 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008753 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015384 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.021933 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014820 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020298 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009628 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010589 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012726 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008624 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008788 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015962 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.007097 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= 0.317830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314339 8.553601 2 0.317875 8.649806 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.982527189350279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2671 % Double Excitation Contribution (+/-): 0.6701 % / 2.0627 % ||T1||/||T2|| : 5.9659 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 | 64 | | 0.534888 | | 2 3 | 2 1 | 65 | | -0.374040 | | 3 2 | 1 1 | 33 | | 0.534888 | | 3 2 | 2 1 | 34 | | -0.374040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011139 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012901 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008103 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012255 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016952 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012312 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007290 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007629 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007125 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012628 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018267 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025759 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017496 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025166 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013058 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013792 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006655 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008253 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017110 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008081 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009614 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006965 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010959 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009662 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014763 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006634 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011038 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007540 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008080 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009602 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010632 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008109 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008770 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013940 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015585 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006884 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007123 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009413 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010829 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011453 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008386 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016552 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018354 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022968 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011853 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015414 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018397 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021354 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008949 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010482 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009184 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011002 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008777 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010131 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006727 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007765 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007616 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008895 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012114 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014471 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007744 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007540 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008080 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009602 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010632 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008109 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008770 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013940 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015585 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012628 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018267 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025759 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017496 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025166 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013058 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013792 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006655 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008253 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008777 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010131 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006727 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007765 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007616 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008895 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012255 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016952 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012312 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017110 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008081 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009614 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006884 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007123 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009413 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010829 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011139 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012901 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008386 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006965 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018354 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009662 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011853 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006634 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008949 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009184 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007125 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011453 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016552 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022968 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015414 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021354 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010482 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011002 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010959 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014763 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011038 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014471 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007744 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008103 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007290 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007629 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018397 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.006613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1477 % Double Excitation Contribution (+/-): 0.7050 % / 2.1474 % ||T1||/||T2|| : 5.8360 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 | 64 | | -0.547523 | | 2 3 | 2 1 | 65 | | 0.367888 | | 3 2 | 1 1 | 33 | | 0.547523 | | 3 2 | 2 1 | 34 | | -0.367888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011405 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013203 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009076 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012859 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017229 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012465 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007473 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007336 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007304 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013548 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019197 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026730 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018150 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025935 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013416 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014177 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006832 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008469 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017080 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007987 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009548 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006951 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010982 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009926 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014666 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006853 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011030 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007747 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008294 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009855 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010926 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008327 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008991 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014308 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015983 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007065 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007284 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009637 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011086 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011819 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008938 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017071 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019302 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023649 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012463 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015849 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019285 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021898 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009277 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010719 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009588 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011249 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008662 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009984 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007645 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007492 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008741 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012447 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014285 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007618 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007747 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008294 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009855 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010926 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008327 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008991 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014308 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015983 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013548 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019197 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.026730 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.018150 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025935 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013416 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014177 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006832 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008469 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008662 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009984 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007645 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007492 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008741 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012859 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017229 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012465 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017080 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007987 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009548 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007065 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007284 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009637 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011086 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011405 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013203 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008938 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006951 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019302 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009926 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012463 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006853 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009277 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009588 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007304 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011819 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017071 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.023649 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015849 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021898 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010719 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011249 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010982 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014666 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011030 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014285 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007618 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009076 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007473 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007336 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019285 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.006756 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314335 8.553491 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.986066713638863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2702 % Double Excitation Contribution (+/-): 0.6692 % / 2.0606 % ||T1||/||T2|| : 5.9693 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 | 64 | | 0.534904 | | 2 3 | 2 1 | 65 | | -0.374041 | | 3 2 | 1 1 | 33 | | 0.534903 | | 3 2 | 2 1 | 34 | | -0.374041 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011135 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012897 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008098 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012246 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016941 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012305 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007290 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007631 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007123 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012610 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018243 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025731 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017481 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025155 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.013054 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013789 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006654 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008253 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017107 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008080 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009614 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006960 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010951 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009652 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014755 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006628 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011032 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007531 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008070 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009589 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010618 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008101 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008762 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013928 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015572 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006878 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007119 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009408 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010824 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011437 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008373 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016533 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018329 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022945 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011840 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015402 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018384 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021342 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008945 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.010477 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009182 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011000 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008773 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010126 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006725 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007763 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007615 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008894 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012108 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014468 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007744 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007531 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008070 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009589 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010618 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008101 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008762 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013928 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015572 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012610 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018243 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025731 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017481 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025155 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013054 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013789 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006654 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008253 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008773 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010126 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006725 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007763 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007615 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008894 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012246 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016941 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012305 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017107 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008080 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009614 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006878 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007119 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009408 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010824 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011135 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012897 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008373 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006960 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018329 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009652 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011840 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006628 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008945 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009182 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007123 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011437 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016533 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022945 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015402 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021342 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010477 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011000 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010951 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014755 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011032 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014468 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007744 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008098 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007290 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007631 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018384 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197251 Printed all double excitations greater than 0.006609 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9891083971 Total MP2 energy: -107.2948003331 Total CC2 energy: -107.2987135474 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2304767 | 6.27159 | 50583.792 | 92.05 | | ^1A1 | 2 | 0.2866243 | 7.79944 | 62906.766 | 92.36 | | ^1A1 | 3 | 0.2923503 | 7.95526 | 64163.463 | 91.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2295802 | 6.24720 | 50387.030 | 96.82 | | ^3A1 | 2 | 0.2818370 | 7.66917 | 61856.062 | 97.41 | | ^3A1 | 3 | 0.2853120 | 7.76373 | 62618.745 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2223332 | 6.04999 | 48796.495 | 91.98 | | ^1B1 | 2 | 0.2958305 | 8.04996 | 64927.298 | 92.12 | | ^1B1 | 3 | 0.3017558 | 8.21119 | 66227.734 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2218045 | 6.03561 | 48680.460 | 97.09 | | ^3B1 | 2 | 0.2948648 | 8.02368 | 64715.349 | 96.94 | | ^3B1 | 3 | 0.2997738 | 8.15726 | 65792.745 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2223332 | 6.04999 | 48796.495 | 91.98 | | ^1B2 | 2 | 0.2958305 | 8.04996 | 64927.298 | 92.12 | | ^1B2 | 3 | 0.3017558 | 8.21119 | 66227.734 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2218045 | 6.03561 | 48680.460 | 97.09 | | ^3B2 | 2 | 0.2948648 | 8.02368 | 64715.349 | 96.94 | | ^3B2 | 3 | 0.2997738 | 8.15726 | 65792.745 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2866245 | 7.79945 | 62906.805 | 92.06 | | ^1A2 | 2 | 0.2878408 | 7.83255 | 63173.751 | 92.30 | | ^1A2 | 3 | 0.3529259 | 9.60360 | 77458.282 | 91.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2853102 | 7.76369 | 62618.360 | 97.26 | | ^3A2 | 2 | 0.2875869 | 7.82564 | 63118.022 | 97.12 | | ^3A2 | 3 | 0.3523796 | 9.58874 | 77338.382 | 96.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0682368285 2 ^1A1 -107.0120892272 3 ^1A1 -107.0063632943 1 ^3A1 -107.0691333434 2 ^3A1 -107.0168765879 3 ^3A1 -107.0134015480 1 ^1B1 -107.0763803542 2 ^1B1 -107.0028830092 3 ^1B1 -106.9969577840 1 ^3B1 -107.0769090506 2 ^3B1 -107.0038487201 3 ^3B1 -106.9989397396 1 ^1B2 -107.0763803542 2 ^1B2 -107.0028830092 3 ^1B2 -106.9969577840 1 ^3B2 -107.0769090506 2 ^3B2 -107.0038487201 3 ^3B2 -106.9989397396 1 ^1A2 -107.0120890513 2 ^1A2 -107.0108727561 3 ^1A2 -106.9457876414 1 ^3A2 -107.0134033047 2 ^3A2 -107.0111266768 3 ^3A2 -106.9463339477 Total SCF energy: -106.9891083971 Total RSTAR energy: -107.2987135474 Total CCSD energy: -107.2900876167 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2711188 | 7.37752 | 59503.689 | 95.38 | | ^1A1 | 2 | 0.3178751 | 8.64982 | 69765.510 | 95.25 | | ^1A1 | 3 | 0.3335185 | 9.07550 | 73198.855 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2688451 | 7.31565 | 59004.676 | 98.37 | | ^3A1 | 2 | 0.3088701 | 8.40478 | 67789.158 | 98.60 | | ^3A1 | 3 | 0.3146198 | 8.56124 | 69051.059 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2569989 | 6.99329 | 56404.728 | 95.16 | | ^1B1 | 2 | 0.3334315 | 9.07313 | 73179.752 | 95.41 | | ^1B1 | 3 | 0.3362009 | 9.14849 | 73787.568 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2543796 | 6.92202 | 55829.867 | 98.41 | | ^3B1 | 2 | 0.3311288 | 9.01047 | 72674.377 | 98.44 | | ^3B1 | 3 | 0.3326889 | 9.05293 | 73016.773 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2569989 | 6.99329 | 56404.728 | 95.16 | | ^1B2 | 2 | 0.3334315 | 9.07313 | 73179.752 | 95.41 | | ^1B2 | 3 | 0.3362009 | 9.14849 | 73787.568 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2543796 | 6.92202 | 55829.867 | 98.41 | | ^3B2 | 2 | 0.3311288 | 9.01047 | 72674.377 | 98.44 | | ^3B2 | 3 | 0.3326889 | 9.05293 | 73016.773 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3178762 | 8.64985 | 69765.763 | 95.11 | | ^1A2 | 2 | 0.3191747 | 8.68518 | 70050.740 | 95.34 | | ^1A2 | 3 | 0.3912366 | 10.64609 | 85866.498 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3146188 | 8.56121 | 69050.848 | 98.51 | | ^3A2 | 2 | 0.3187420 | 8.67341 | 69955.777 | 98.44 | | ^3A2 | 3 | 0.3902698 | 10.61978 | 85654.329 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0189688567 2 ^1A1 -106.9722125622 3 ^1A1 -106.9565690912 1 ^3A1 -107.0212425293 2 ^3A1 -106.9812174832 3 ^3A1 -106.9754678393 1 ^1B1 -107.0330887637 2 ^1B1 -106.9566561295 3 ^1B1 -106.9538867176 1 ^3B1 -107.0357080239 2 ^3B1 -106.9589587883 3 ^3B1 -106.9573987156 1 ^1B2 -107.0330887637 2 ^1B2 -106.9566561295 3 ^1B2 -106.9538867176 1 ^3B2 -107.0357080239 2 ^3B2 -106.9589587883 3 ^3B2 -106.9573987156 1 ^1A2 -106.9722114080 2 ^1A2 -106.9709129562 3 ^1A2 -106.8988510617 1 ^3A2 -106.9754688022 2 ^3A2 -106.9713456424 3 ^3A2 -106.8998177761 Total SCF energy: -106.9891083971 Total RSTAR energy: -107.2900876167 Total CC3 energy: -107.3004017229 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2667238 | 7.25792 | 58539.097 | 91.18 | | ^1A1 | 2 | 0.3167701 | 8.61975 | 69522.995 | 91.93 | | ^1A1 | 3 | 0.3293667 | 8.96252 | 72287.637 | 90.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2650637 | 7.21275 | 58174.756 | 96.52 | | ^3A1 | 2 | 0.3095256 | 8.42262 | 67933.026 | 97.44 | | ^3A1 | 3 | 0.3143343 | 8.55347 | 68988.402 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2544980 | 6.92524 | 55855.863 | 91.34 | | ^1B1 | 2 | 0.3305465 | 8.99463 | 72546.566 | 91.52 | | ^1B1 | 3 | 0.3347909 | 9.11012 | 73478.106 | 91.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2527849 | 6.87863 | 55479.865 | 96.92 | | ^3B1 | 2 | 0.3288570 | 8.94865 | 72175.765 | 96.86 | | ^3B1 | 3 | 0.3318710 | 9.03067 | 72837.264 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2544980 | 6.92524 | 55855.863 | 91.34 | | ^1B2 | 2 | 0.3305465 | 8.99463 | 72546.566 | 91.52 | | ^1B2 | 3 | 0.3347909 | 9.11012 | 73478.106 | 91.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2527849 | 6.87863 | 55479.865 | 96.92 | | ^3B2 | 2 | 0.3288570 | 8.94865 | 72175.765 | 96.86 | | ^3B2 | 3 | 0.3318710 | 9.03067 | 72837.264 | 97.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3167713 | 8.61979 | 69523.264 | 91.64 | | ^1A2 | 2 | 0.3181224 | 8.65655 | 69819.791 | 91.83 | | ^1A2 | 3 | 0.3896268 | 10.60229 | 85513.204 | 91.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3143350 | 8.55349 | 68988.560 | 97.27 | | ^3A2 | 2 | 0.3178745 | 8.64981 | 69765.395 | 97.15 | | ^3A2 | 3 | 0.3888767 | 10.58187 | 85348.561 | 96.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0336779689 2 ^1A1 -106.9836316456 3 ^1A1 -106.9710350114 1 ^3A1 -107.0353380292 2 ^3A1 -106.9908760806 3 ^3A1 -106.9860674306 1 ^1B1 -107.0459036838 2 ^1B1 -106.9698552454 3 ^1B1 -106.9656108340 1 ^3B1 -107.0476168578 2 ^3B1 -106.9715447365 3 ^3B1 -106.9685307276 1 ^1B2 -107.0459036838 2 ^1B2 -106.9698552454 3 ^1B2 -106.9656108340 1 ^3B2 -107.0476168578 2 ^3B2 -106.9715447365 3 ^3B2 -106.9685307276 1 ^1A2 -106.9836304204 2 ^1A2 -106.9822793451 3 ^1A2 -106.9107748946 1 ^3A2 -106.9860667136 2 ^3A2 -106.9825271894 3 ^3A2 -106.9115250621 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23809.086 6020.407 Date and time (Linux) : Wed Jan 22 23:42:52 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 36 minutes 56 seconds Total wall time used in DALTON: 1 hour 40 minutes 22 seconds Date and time (Linux) : Wed Jan 22 23:42:52 2020 Host name : nazare074.cluster