************************************************************************ *************** 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 21:03:35 2020 Host name : nazare095.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 2.100 ******************************************************************* *********** 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 0.56636347 Isotope 1 3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.327525 0.000000 1.000000 0.000000 IC 6.327525 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79869.93 MHz ( 2.664174 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969 Time used in DERHAM is 0.18 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 6.52 seconds Total CPU time used in HERMIT: 6.99 seconds Total wall time used in HERMIT: 1.76 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 -26.383409 -2.629081 -1.527804 -0.663935 -0.180053 -0.104918 Huckel EWMO eigenvalues for symmetry : 2 -0.740977 -0.119023 Huckel EWMO eigenvalues for symmetry : 3 -0.740977 -0.119023 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:37 2020 Host name : nazare095.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 1.26 seconds WALL time used in FORMSUP is 0.68 seconds @ 1 -106.683178228 2.11D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.965330 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.819533968 7.41D-01 -1.36D-01 4 1 1 0 Virial theorem: -V/T = 1.999555 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.840583633 2.02D-01 -2.10D-02 4 1 1 0 Virial theorem: -V/T = 1.987048 @ MULPOP Li 0.59; F -0.59; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.843583574 4.28D-02 -3.00D-03 4 1 1 0 Virial theorem: -V/T = 1.989820 @ MULPOP Li 0.56; F -0.56; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.843971997 1.08D-02 -3.88D-04 4 1 1 0 Virial theorem: -V/T = 1.989718 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 6 -106.844001633 2.27D-03 -2.96D-05 4 1 1 0 Virial theorem: -V/T = 1.989733 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 7 -106.844002843 3.96D-04 -1.21D-06 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 8 -106.844002864 5.43D-05 -2.14D-08 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 9 -106.844002864 1.02D-05 -4.82D-10 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 10 -106.844002864 2.14D-06 -1.48D-11 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 11 -106.844002864 4.21D-07 -6.11D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.844002864454 4.21D-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 -26.12614651 -2.40627478 -1.41212213 -0.53075513 0.00413036 0.04667403 0.06424533 0.13738652 0.17328820 0.19022262 0.21569426 0.34954310 0.43893448 0.44413112 0.47061266 0.50881351 0.59569444 0.74031536 0.86938701 0.96782252 1.00987536 1.03975952 1.21211306 1.26383359 2 B1 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136 0.46332242 0.49921429 0.57532230 0.69540089 0.95744741 1.12769341 1.26120804 1.37186929 1.37542868 1.46936013 1.59350354 1.97030601 2.59698143 3.23847315 4.33742660 4.80023016 3 B2 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136 0.46332242 0.49921429 0.57532230 0.69540089 0.95744741 1.12769341 1.26120804 1.37186929 1.37542868 1.46936013 1.59350354 1.97030601 2.59698143 3.23847315 4.33742660 4.80023016 4 A2 0.17328820 0.47061266 0.50881351 1.00987536 1.21211306 1.26383359 1.33388620 2.00030603 2.41741069 4.85166842 5.96863049 12.06085630 12.07636729 15.23437765 15.55461992 31.90080677 E(LUMO) : 0.00413036 au (symmetry 1) - E(HOMO) : -0.53075513 au (symmetry 1) ------------------------------------------ gap : 0.53488549 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.070 1.132 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.844002864454 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -119.701145721597 @ Final gradient norm: 0.000000420744 Date and time (Linux) : Wed Jan 22 21:03:38 2020 Host name : nazare095.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 0.0001 0.9783 0.1598 -0.0492 -0.0059 0.0355 -0.0454 2 Li :s 0.0002 0.0302 -0.1429 0.2509 -0.0997 0.0736 0.0582 3 Li :s 0.0007 0.0126 -0.0702 -0.0044 -11.7880 12.9434 -36.8002 4 Li :s 0.0012 -0.0775 0.0258 -0.0115 20.5667 -26.8581 63.3846 5 Li :s -0.0000 0.0030 -0.0012 0.0007 -2.9334 2.9828 -6.1480 6 Li :pz 0.0000 -0.0021 -0.0802 0.1640 0.0198 0.0090 -0.0264 7 Li :pz 0.0010 -0.1113 0.1225 -0.0919 -0.2462 -2.4977 -1.2889 8 Li :pz 0.0000 -0.0029 0.0013 -0.0268 -0.0733 -1.0998 -1.0843 9 Li :pz -0.0000 0.0005 -0.0002 0.0027 0.4952 1.3783 0.7192 10 Li :dxx 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869 11 Li :dyy 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869 12 Li :dzz 0.0000 -0.0082 -0.0092 0.0127 -0.0433 -0.4384 -0.1442 13 Li :dxx -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006 14 Li :dyy -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006 15 Li :dzz -0.0001 0.0042 0.0118 0.0231 0.0461 1.0750 0.0947 16 Li :dxx -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215 17 Li :dyy -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215 18 Li :dzz -0.0002 0.0113 -0.0052 -0.0158 -2.2735 2.8912 -6.9142 19 Li :fxxz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664 20 Li :fyyz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664 21 Li :fzzz -0.0000 0.0053 -0.0147 0.0140 -0.0025 0.0077 -0.0110 22 Li :fxxz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524 23 Li :fyyz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524 24 Li :fzzz -0.0001 0.0088 -0.0105 0.0067 0.0417 0.2902 0.1667 25 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132 26 Li :g500 0.0000 0.0006 0.0001 -0.0020 0.0146 0.0083 0.0263 27 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086 28 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132 29 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086 30 Li :g500 0.0000 -0.0006 -0.0014 -0.0017 -0.0117 -0.0929 -0.0330 31 F :s 1.0018 -0.0027 0.0080 0.0019 -0.0007 -0.0002 -0.0014 32 F :s 0.0079 0.1392 -0.9380 -0.0168 0.0208 -0.0343 -0.0343 33 F :s 0.0003 -0.0048 0.0044 -0.0265 0.0096 0.0052 0.0158 34 F :s -0.0025 0.0001 -0.0032 0.0096 0.0150 -0.0147 0.0105 35 F :s -0.0049 0.0386 0.0097 -0.0053 0.1841 1.9500 0.9604 36 F :pz -0.0003 -0.0816 0.0353 -0.9777 0.0150 -0.0400 -0.0193 37 F :pz -0.0000 0.0006 -0.0019 -0.0139 0.0090 0.0977 0.0423 38 F :pz 0.0000 -0.0007 0.0086 0.0941 -0.0416 -0.4173 -0.1821 39 F :pz 0.0004 0.0011 -0.0011 -0.0482 -0.0464 -0.4748 -0.2647 46 F :dxx 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144 47 F :dyy 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144 48 F :dzz 0.0003 0.0039 -0.0093 -0.0070 0.0108 0.0265 0.0202 52 F :fxxz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153 53 F :fyyz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153 54 F :fzzz 0.0000 -0.0013 0.0016 -0.0128 0.0033 0.0346 0.0148 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0457 -0.0000 0.0584 0.0245 -0.0929 0.0306 0.2476 2 Li :s 0.0796 -0.0000 0.2536 -0.0721 -0.0520 0.2717 0.4524 3 Li :s 23.8612 -0.0000 61.0500 -15.0867 -37.9262 -58.0392 -25.9296 4 Li :s -50.9220 0.0000-101.3336 19.3761 87.3105 92.0354 18.8927 5 Li :s 3.6288 -0.0000 6.5173 -1.1629 -4.2513 -4.3879 -1.0535 6 Li :pz 0.0030 0.0000 -0.0524 0.0232 -0.0629 -0.0433 -0.0244 7 Li :pz -5.8222 -0.0000 1.8564 -4.3455 13.5507 -6.1342 -15.9283 8 Li :pz -2.3399 -0.0000 0.6479 -2.6346 2.6021 -1.5683 -1.2785 9 Li :pz 1.0288 0.0000 -0.2270 0.8835 -0.6755 0.4065 0.2799 10 Li :dxx -0.0888 0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212 11 Li :dyy -0.0888 -0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212 12 Li :dzz -0.5627 -0.0000 0.0092 -1.2385 1.3232 -0.7163 -2.4670 13 Li :dxx 1.5310 -1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766 14 Li :dyy 1.5310 1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766 15 Li :dzz 0.6784 0.0000 0.7367 3.4454 -1.4353 0.7703 6.2500 16 Li :dxx 5.6535 0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048 17 Li :dyy 5.6535 -0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048 18 Li :dzz 6.4745 0.0000 11.2984 -3.0968 -11.4831 -11.0771 -2.5191 19 Li :fxxz 0.2886 0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297 20 Li :fyyz 0.2886 -0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297 21 Li :fzzz 0.0354 -0.0000 0.0076 -0.0168 -0.0567 -0.0046 -0.0663 22 Li :fxxz 0.6440 -0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071 23 Li :fyyz 0.6440 0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071 24 Li :fzzz 0.6283 0.0000 -0.2218 0.7282 -1.4483 0.8932 1.0372 25 Li :g500 -0.0480 0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161 26 Li :g500 -0.0960 0.0000 0.0720 0.1679 0.0760 -0.3104 0.0322 27 Li :g500 -0.0916 0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722 28 Li :g500 -0.0480 -0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161 29 Li :g500 -0.0916 -0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722 30 Li :g500 -0.0767 -0.0000 -0.0112 -0.2934 0.1964 -0.0975 -0.6939 31 F :s 0.0074 0.0000 -0.0033 -0.0135 -0.0160 -0.0070 0.0398 32 F :s 0.1019 0.0000 -0.0234 0.0404 0.0814 -0.1057 0.1355 33 F :s -0.0786 -0.0000 0.0467 0.1953 0.2037 0.0948 -0.5566 34 F :s -0.1854 -0.0000 0.1325 0.4102 0.6037 0.1978 -1.9068 35 F :s 5.3204 0.0000 -2.2075 2.0128 -12.8058 3.6458 19.9378 36 F :pz -0.0273 -0.0000 0.0552 0.0943 0.0436 0.0270 0.0587 37 F :pz 0.2178 -0.0000 -0.0361 0.2463 -0.4452 0.2527 0.0979 38 F :pz -0.9090 0.0000 0.1498 -1.0742 1.8664 -1.0602 -0.4815 39 F :pz -1.1324 -0.0000 0.4588 -0.7519 2.7759 -1.2495 -3.3581 40 F :dxx -0.0020 0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146 41 F :dyy -0.0020 -0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146 42 F :dzz -0.0031 0.0000 0.0009 0.0054 0.0086 0.0008 -0.0154 43 F :dxx -0.0074 0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407 44 F :dyy -0.0074 -0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407 45 F :dzz -0.0026 -0.0000 0.0026 0.0145 0.0084 0.0084 -0.0440 46 F :dxx -0.1079 -0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198 47 F :dyy -0.1079 0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198 48 F :dzz -0.0241 -0.0000 0.0418 0.2527 0.1152 0.1620 -0.6817 52 F :fxxz 0.0764 -0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416 53 F :fyyz 0.0764 0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416 54 F :fzzz 0.0741 -0.0000 -0.0102 0.0902 -0.1531 0.0858 0.0366 56 F :g500 -0.0009 -0.0000 0.0009 0.0036 0.0026 0.0024 -0.0112 57 F :g500 -0.0020 0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104 59 F :g500 -0.0020 -0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000 2 Li :px 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000 3 Li :px -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000 4 Li :px 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000 5 Li :dxz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000 6 Li :dxz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000 7 Li :dxz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000 8 Li :fxxx -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840 9 Li :fxyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519 10 Li :fxzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000 11 Li :fxxx -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643 12 Li :fxyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929 13 Li :fxzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000 14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062 15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185 16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 -0.0000 17 F :px -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000 18 F :px 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000 19 F :px 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000 20 F :px -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000 23 F :dxz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000 27 F :fxxx -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014 28 F :fxyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041 29 F :fxzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000 Orbital 8 9 10 11 1 Li :px 0.0661 -0.3215 0.0147 0.1046 2 Li :px -1.5357 -1.3219 -5.0609 -3.6257 3 Li :px 1.1712 -1.9860 0.1945 0.1674 4 Li :px -0.3168 0.5341 -0.0487 -0.0406 5 Li :dxz 1.8833 0.7327 -1.9189 1.8262 6 Li :dxz -8.8407 -4.0479 3.2175 -10.2213 7 Li :dxz 1.4260 0.5094 -0.7459 0.9946 8 Li :fxxx 0.0072 -0.1469 0.1386 0.2637 9 Li :fxyy 0.0072 -0.1469 0.1386 0.2637 10 Li :fxzz 0.2240 -0.2162 -0.3255 -0.7087 11 Li :fxxx 0.0118 0.5793 0.3919 0.1714 12 Li :fxyy 0.0118 0.5793 0.3919 0.1714 13 Li :fxzz -0.8369 0.1641 -0.6024 -0.0026 14 Li :g500 0.6133 0.2883 -0.5538 0.8106 15 Li :g500 0.6133 0.2883 -0.5538 0.8106 16 Li :g500 0.6009 0.2368 -0.6960 0.7590 17 F :px 0.2781 0.2028 -0.1302 -0.3467 18 F :px 0.3871 0.0579 0.5209 0.3413 19 F :px -1.6547 -0.2441 -2.3249 -1.6177 20 F :px 1.8690 1.5080 6.1943 4.1120 22 F :dxz -0.0009 0.0015 -0.0042 -0.0322 23 F :dxz 0.0129 -0.0482 -0.1737 -0.3454 27 F :fxxx 0.1648 0.0277 0.2350 0.1666 28 F :fxyy 0.1648 0.0277 0.2350 0.1666 29 F :fxzz 0.1666 0.0217 0.2321 0.1833 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000 2 Li :py 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000 3 Li :py -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000 4 Li :py 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000 5 Li :dyz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000 6 Li :dyz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000 7 Li :dyz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000 8 Li :fxxy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519 9 Li :fyyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840 10 Li :fyzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000 11 Li :fxxy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929 12 Li :fyyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643 13 Li :fyzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000 14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185 15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062 16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 0.0000 17 F :py -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000 18 F :py 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000 19 F :py 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000 20 F :py -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000 23 F :dyz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000 27 F :fxxy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041 28 F :fyyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014 29 F :fyzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000 Orbital 8 9 10 11 1 Li :py 0.0661 -0.3215 0.0147 0.1046 2 Li :py -1.5357 -1.3219 -5.0609 -3.6257 3 Li :py 1.1712 -1.9860 0.1945 0.1674 4 Li :py -0.3168 0.5341 -0.0487 -0.0406 5 Li :dyz 1.8833 0.7327 -1.9189 1.8262 6 Li :dyz -8.8407 -4.0479 3.2175 -10.2213 7 Li :dyz 1.4260 0.5094 -0.7459 0.9946 8 Li :fxxy 0.0072 -0.1469 0.1386 0.2637 9 Li :fyyy 0.0072 -0.1469 0.1386 0.2637 10 Li :fyzz 0.2240 -0.2162 -0.3255 -0.7087 11 Li :fxxy 0.0118 0.5793 0.3919 0.1714 12 Li :fyyy 0.0118 0.5793 0.3919 0.1714 13 Li :fyzz -0.8369 0.1641 -0.6024 -0.0026 14 Li :g500 0.6133 0.2883 -0.5538 0.8106 15 Li :g500 0.6133 0.2883 -0.5538 0.8106 16 Li :g500 0.6009 0.2368 -0.6960 0.7590 17 F :py 0.2781 0.2028 -0.1302 -0.3467 18 F :py 0.3871 0.0579 0.5209 0.3413 19 F :py -1.6547 -0.2441 -2.3249 -1.6177 20 F :py 1.8690 1.5080 6.1943 4.1120 22 F :dyz -0.0009 0.0015 -0.0042 -0.0322 23 F :dyz 0.0129 -0.0482 -0.1737 -0.3454 27 F :fxxy 0.1648 0.0277 0.2350 0.1666 28 F :fyyy 0.1648 0.0277 0.2350 0.1666 29 F :fyzz 0.1666 0.0217 0.2321 0.1833 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8347 -1.6994 0.8409 -3.0751 -0.0789 -0.0000 0.1078 2 Li :dxy 3.7470 7.8630 -3.8493 11.4949 0.6503 0.0000 -0.2154 3 Li :dxy -1.8360 -1.6411 0.7516 -1.4322 -0.0790 -0.0000 0.0229 4 Li :fxyz -0.0262 0.1901 0.4115 0.0635 0.3642 0.0000 1.5940 5 Li :fxyz 0.0712 -0.6073 -1.1541 -0.0221 -0.1433 -0.0000 -1.0301 6 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 -0.2887 0.0326 7 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 0.2887 0.0326 8 Li :g500 -0.2864 -0.5764 0.3309 -1.1114 0.6483 -0.0000 -0.0705 9 F :dxy -0.0005 0.0013 -0.0002 -0.0035 0.0140 0.0000 0.0090 10 F :dxy -0.0003 -0.0014 -0.0120 -0.0051 -0.0168 -0.0000 0.0046 11 F :dxy 0.0004 -0.0142 -0.0758 -0.0094 -0.2518 -0.0000 -0.0175 13 F :fxyz 0.0002 0.0086 0.0160 0.0084 0.0337 0.0000 0.0285 Orbital 8 9 10 1 Li :dxy -0.8579 -0.5721 0.1700 2 Li :dxy 9.8767 -0.1489 1.0481 3 Li :dxy -0.9514 0.0232 -0.0892 4 Li :fxyz -0.1285 -1.0797 0.3307 5 Li :fxyz 0.0423 0.3149 -0.2192 6 Li :g500 -1.0855 0.0806 -0.1306 7 Li :g500 -1.0855 0.0806 -0.1306 8 Li :g500 -1.1383 -0.4121 -0.1188 9 F :dxy 0.0020 -0.0048 -0.0400 10 F :dxy 0.0197 0.1719 -0.0194 11 F :dxy 0.1489 1.6693 -0.0427 12 F :fxyz -0.0032 0.0015 -0.0916 13 F :fxyz 0.0033 0.0028 1.0664 14 F :g500 -0.0026 -0.0339 -0.0264 15 F :g500 -0.0026 -0.0339 -0.0264 16 F :g500 -0.0030 -0.0324 -0.0296 Total CPU time used in SIRIUS : 3.22 seconds Total wall time used in SIRIUS : 1.17 seconds Date and time (Linux) : Wed Jan 22 21:03:38 2020 Host name : nazare095.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 -26.1261 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4063 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 : -107.1399857505232944 Iter. 1: Coupled cluster CC2 energy : -107.1398908850290326 Iter. 2: Coupled cluster CC2 energy : -107.1423608266627383 Iter. 3: Coupled cluster CC2 energy : -107.1430619853430670 Iter. 4: Coupled cluster CC2 energy : -107.1429483163329479 Iter. 5: Coupled cluster CC2 energy : -107.1429402792571182 Iter. 6: Coupled cluster CC2 energy : -107.1429582035556507 Iter. 7: Coupled cluster CC2 energy : -107.1429602063426216 Iter. 8: Coupled cluster CC2 energy : -107.1429584665872738 Iter. 9: Coupled cluster CC2 energy : -107.1429585196835461 Iter. 10: Coupled cluster CC2 energy : -107.1429584967144137 Iter. 11: Coupled cluster CC2 energy : -107.1429584864709597 Iter. 12: Coupled cluster CC2 energy : -107.1429585017228732 Iter. 13: Coupled cluster CC2 energy : -107.1429585052150912 CC2 energy converged to within 0.10D-07 is -107.142958505215 Final 2-norm of the CC vector function: 6.06959879D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8440028645 Total MP2 energy: -107.1399857505 Total CC2 energy: -107.1429585052 +--------------------------------------------+ ! 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. 58 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 0.2446942472 6.6584691736 2 0.3236114819 8.8059163694 3 0.3521181700 9.5816228114 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.898264258048471 @@ 1 2 -106.819347023291073 @@ 1 3 -106.790840335208273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8574 % Double Excitation Contribution : 7.1426 % ||T1||/||T2|| : 3.6056 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 | | 0.765814 | | 1 1 | 3 2 | 59 | | -0.494579 | | 1 1 | 6 2 | 62 | | -0.197514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.053471 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.055538 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.055538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6753 % Double Excitation Contribution : 7.3247 % ||T1||/||T2|| : 3.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.842292 | | 1 1 | 4 2 | 60 | | -0.348172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.065517 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.061320 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.055831 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.061555 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.055831 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.061555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.192536 Printed all double excitations greater than 0.054128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1764 % Double Excitation Contribution : 7.8236 % ||T1||/||T2|| : 3.4325 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 | | 0.562764 | | 1 1 | 3 2 | 59 | | 0.712754 | | 1 1 | 6 2 | 62 | | 0.257012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | -0.011588 | | 1 1 1 1 | 3 7 2 1 | 59 7 | 1718 | -0.012573 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015148 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.018617 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.017753 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.021995 | | 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | -0.011776 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | 0.015295 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.018748 | | 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | 0.011735 | | 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.013090 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.012990 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.015003 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.019749 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.042045 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | -0.013422 | | 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.012867 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.043014 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.032142 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.014785 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.022375 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | 0.011963 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018301 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.017493 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.013602 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.052501 | | 1 1 1 1 | 9 3 2 2 | 65 59 | 2139 | -0.013422 | | 1 1 1 1 | 10 3 2 2 | 66 59 | 2204 | -0.012663 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.051897 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.039258 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.015446 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | -0.028662 | | 1 1 1 1 | 23 3 2 2 | 79 59 | 3140 | -0.011660 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014008 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.013883 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.012262 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.022278 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.013510 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.016825 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.013053 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022935 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.038313 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.039475 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.041445 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.043697 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.022574 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.025973 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.016804 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.016448 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.011310 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.025276 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.044915 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.044660 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.051922 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.050882 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.030671 | | 2 1 2 1 | 9 3 1 2 | 121 59 | 7319 | 0.011722 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.032007 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.020726 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.020475 | | 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.013435 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.014209 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.015068 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.013242 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.018545 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.015676 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | -0.012047 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022930 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.038311 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.039476 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.041444 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.043697 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.022574 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.025973 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.016804 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.016448 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.011310 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.025279 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.044916 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.044659 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.051922 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.050882 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.030671 | | 3 1 3 1 | 9 3 1 2 | 152 59 | 11535 | 0.011722 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.032007 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.020726 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.020475 | | 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.013435 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.014209 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.015068 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.013243 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.018545 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.015676 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | -0.012047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192017 Printed all double excitations greater than 0.011188 -------------------------- 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. 58 Start vector guessed from diagonal ... selected element no.113 3 3.53182452D-01 1.53039295D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.24407641 2 0.32086803 3 0.35318245 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00153039 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438823341 6.6363758940 2 0.3213100732 8.7432918525 3 0.3508750684 9.5477962947 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.899076171160090 @@ 1 2 -106.821648432012040 @@ 1 3 -106.792083436861077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2169 % Double Excitation Contribution (+/-): 0.9945 % / 1.7885 % ||T1||/||T2|| : 5.9103 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 | | 0.777814 | | 1 1 | 3 2 | 59 | | -0.505626 | | 1 1 | 6 2 | 62 | | -0.200422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007485 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009420 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.006767 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.006915 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.006820 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009873 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011789 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007504 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010016 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007023 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007150 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008878 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024644 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007708 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026753 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020489 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.007595 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.015486 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007461 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007630 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006878 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.011884 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014118 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.016271 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012666 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010110 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007447 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011321 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013281 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020470 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024007 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.020605 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.022710 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024719 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028257 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023922 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.026328 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015368 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016988 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015861 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017025 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.010266 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011076 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009714 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010990 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.007291 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007102 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006814 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007691 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007949 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011932 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014957 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011841 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013268 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015455 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018412 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014184 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015753 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.010479 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011681 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010025 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010763 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007022 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007031 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007590 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011322 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013280 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020470 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024007 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.020605 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.022710 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024719 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028257 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023921 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.026328 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015368 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016988 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015861 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017025 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.010266 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011076 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009714 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010990 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.007291 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007102 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006814 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007691 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007949 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011932 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014957 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011841 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013268 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015455 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018412 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014184 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015753 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.010479 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011681 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010025 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010763 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007022 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007031 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.006673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1427 % Double Excitation Contribution (+/-): 1.0425 % / 1.8148 % ||T1||/||T2|| : 5.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.843768 | | 1 1 | 4 2 | 60 | | -0.363791 | | 1 1 | 7 2 | 63 | | -0.218620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.008008 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.010173 | | 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | -0.007463 | | 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.007333 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | -0.007169 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | 0.006954 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010697 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.012731 | | 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.006790 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.011102 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.007801 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009840 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.008463 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.008664 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.028193 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008583 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.009009 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.030472 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.023287 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010933 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.016052 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008653 | | 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.007181 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.013478 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010171 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.011840 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009192 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.006767 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013206 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.014384 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022812 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024741 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.024069 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.026750 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.025395 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027868 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.027978 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.030744 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.014203 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015775 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.008438 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.008155 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.017262 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.018585 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.011108 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012029 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.010301 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.011803 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.008536 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.008221 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | 0.007171 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | 0.008201 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008996 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009893 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007773 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.010056 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.010630 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.011598 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.010496 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.012107 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.006849 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006974 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007522 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.006943 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013207 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.014384 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022812 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024740 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.024069 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.026749 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.025395 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027868 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.027978 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.030745 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.014203 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015775 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.008438 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.008155 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.017262 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.018585 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.011108 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012029 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.010301 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.011803 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.008536 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.008221 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | 0.007171 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | 0.008201 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008996 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009893 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007773 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.010056 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.010630 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.011598 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.010496 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.012107 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.006849 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006974 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007522 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.006943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.006761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2926 % Double Excitation Contribution (+/-): 1.0126 % / 1.6948 % ||T1||/||T2|| : 5.9947 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 | | 0.416111 | | 1 1 | 3 2 | 59 | | 0.495632 | | 2 2 | 1 1 | 113 | | 0.396271 | | 2 2 | 2 1 | 114 | | -0.258508 | | 3 3 | 1 1 | 144 | | 0.395482 | | 3 3 | 2 1 | 145 | | -0.258150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007627 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.009391 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.017066 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016124 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.011966 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.008343 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.006690 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007069 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016776 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.017722 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013500 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.009871 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007808 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010446 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.015135 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.012035 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.013848 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.014105 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.015198 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.014849 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.014669 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.016154 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007981 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008437 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009013 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.009740 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.011909 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.012285 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017565 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013939 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015820 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015221 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.018566 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.016248 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017596 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009299 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010627 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.010279 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010965 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.006668 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007159 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.007068 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006750 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.009405 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012737 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008444 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010570 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011312 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008371 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008913 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010438 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.015133 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.012038 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.013849 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.014104 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.015198 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.014849 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.014669 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.016154 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007981 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008437 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009012 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.009740 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.011902 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.012287 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017562 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013939 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015820 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015221 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.018565 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.016248 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017596 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009299 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010627 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.010279 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010965 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.006668 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007159 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.007068 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006749 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009382 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012712 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008436 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010545 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011285 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008354 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008895 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008980 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012185 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013994 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015074 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008540 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.009438 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007321 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008658 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.012300 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.014027 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007793 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011911 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010592 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012695 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012077 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012121 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013138 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006699 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007330 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007359 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008228 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.014008 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007763 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012436 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.007607 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009048 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.006703 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.007459 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011887 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010566 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007599 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.012668 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012049 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009037 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012093 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013107 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.006694 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.007448 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006684 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007313 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007343 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008212 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008956 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.012155 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013960 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.015040 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008521 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009419 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007307 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.008648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.006582 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2884753413 7.8498133472 2 0.3157409092 8.5917471914 3 0.3672325008 9.9929046750 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.854483163915660 @@ 2 2 -106.827217596003422 @@ 2 3 -106.775726004365822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1867 % Double Excitation Contribution : 6.8133 % ||T1||/||T2|| : 3.6983 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 | | 0.767114 | | 1 2 | 3 1 | 65 | | -0.491634 | | 1 2 | 6 1 | 68 | | -0.193434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.055135 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062988 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055836 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.053170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7706 % Double Excitation Contribution : 7.2294 % ||T1||/||T2|| : 3.5822 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 | | 0.821499 | | 2 1 | 2 2 | 33 | | -0.448068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.058222 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059249 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057319 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058682 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.057767 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.058793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.053775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1684 % Double Excitation Contribution : 6.8316 % ||T1||/||T2|| : 3.6930 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 | | 0.837271 | | 1 2 | 4 1 | 66 | | -0.357362 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.054678 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.060837 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060664 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.065916 | | 4 1 3 1 | 3 27 1 2 | 121 83 | 11109 | 0.052421 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.057622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052274 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2871534894 7.8138439279 2 0.3147000441 8.5634238112 3 0.3655882557 9.9481624895 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.855805015793862 @@ 2 2 -106.828258461102251 @@ 2 3 -106.777370249479418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6233 % Double Excitation Contribution (+/-): 0.7398 % / 1.6369 % ||T1||/||T2|| : 6.4090 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 | | 0.775483 | | 1 2 | 3 1 | 65 | | -0.502031 | | 1 2 | 6 1 | 68 | | -0.197644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021710 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.017298 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.007075 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.012128 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006174 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.010378 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013743 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024595 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.024670 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.029330 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027911 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.017911 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.008244 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.018123 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011355 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010392 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006803 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011399 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007177 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006671 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007605 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011452 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014236 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.011254 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012597 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.014770 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.017433 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013308 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.014551 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.009906 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.010960 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009289 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010006 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006360 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.006699 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007267 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.009229 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.016015 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009781 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.006294 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.007568 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008983 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010725 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.008143 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.006908 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008771 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011007 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012827 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019810 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022993 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.019826 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.021783 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023711 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.026800 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022673 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024559 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014484 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015854 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006865 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.014763 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015887 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.009441 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.010067 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008965 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009380 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | 0.007135 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | -0.007664 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012448 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013198 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010674 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007975 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.006403 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006557 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018941 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010625 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007806 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.020136 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012110 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.006616 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006735 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.006327 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021429 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007723 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014357 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.014206 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.018220 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016553 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.012040 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.011575 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.007617 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006580 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.009828 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.006167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1831 % Double Excitation Contribution (+/-): 0.9834 % / 1.8335 % ||T1||/||T2|| : 5.8737 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 | | 0.831589 | | 2 1 | 2 2 | 33 | | -0.466760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007059 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008219 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010677 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.010100 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012602 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.007240 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010847 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007285 | | 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.007161 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013774 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016997 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025338 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.022367 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.026098 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.025433 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.029120 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027626 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029873 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.015365 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016687 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007247 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006989 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.017419 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018347 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.011245 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011895 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.010495 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011714 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008186 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007794 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007309 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008149 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013396 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014666 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023288 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025513 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.023900 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.025966 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.026414 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028970 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027166 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029651 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.015180 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016688 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007292 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007051 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017054 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018302 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.010992 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011872 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.010257 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011703 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008066 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007805 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007152 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008147 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.013856 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014922 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011439 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008859 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012668 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008373 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012125 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012031 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016089 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013865 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014648 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009160 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009744 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009588 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009657 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.007607 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008313 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009865 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007317 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009247 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.029175 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008424 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.008031 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.029751 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.022459 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009584 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.016176 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008296 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.007612 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007155 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.011796 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013157 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011160 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012263 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.014325 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015768 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.013212 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014494 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.008905 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009647 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008922 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009564 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.012939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4715 % Double Excitation Contribution (+/-): 0.8034 % / 1.7250 % ||T1||/||T2|| : 6.2088 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 | | 0.837872 | | 1 2 | 4 1 | 66 | | -0.379167 | | 1 2 | 7 1 | 69 | | -0.207034 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.032348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031802 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2884753413 7.8498133472 2 0.3157409092 8.5917471914 3 0.3672325008 9.9929046750 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.854483163915688 @@ 3 2 -106.827217596003422 @@ 3 3 -106.775726004365836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1867 % Double Excitation Contribution : 6.8133 % ||T1||/||T2|| : 3.6983 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 | | 0.767114 | | 1 3 | 3 1 | 81 | | -0.491634 | | 1 3 | 6 1 | 84 | | -0.193434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.053170 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.055135 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062988 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7706 % Double Excitation Contribution : 7.2294 % ||T1||/||T2|| : 3.5822 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 | | 0.821499 | | 3 1 | 2 2 | 33 | | -0.448068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057319 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058682 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.058222 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059249 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.057767 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.058793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.053775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1684 % Double Excitation Contribution : 6.8316 % ||T1||/||T2|| : 3.6930 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 | | 0.837271 | | 1 3 | 4 1 | 82 | | -0.357362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 48 2 2 | 60 104 | 13862 | 0.052421 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.057622 | | 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.054678 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.060837 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060664 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.065916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052274 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2871534894 7.8138439279 2 0.3147000441 8.5634238112 3 0.3655882557 9.9481624895 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.855805015793877 @@ 3 2 -106.828258461102251 @@ 3 3 -106.777370249479432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6233 % Double Excitation Contribution (+/-): 0.7398 % / 1.6369 % ||T1||/||T2|| : 6.4090 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 | | 0.775483 | | 1 3 | 3 1 | 81 | | -0.502031 | | 1 3 | 6 1 | 84 | | -0.197644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008983 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010725 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.008143 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012827 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022993 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.021783 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.026800 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024559 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015854 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006865 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015887 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.010067 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009380 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | -0.007664 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013743 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024595 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.024670 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.029330 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027911 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.017911 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.008244 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.018123 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011355 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010392 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012448 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013198 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010674 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007975 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.012040 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011399 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007177 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006671 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.006699 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007806 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.006908 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008771 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.006403 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018941 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010625 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006580 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.006616 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006735 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.006327 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021429 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021710 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.017298 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.007075 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.012128 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006174 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.010378 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006803 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007605 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014236 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012597 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.017433 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.014551 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.010960 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010006 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006360 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007723 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014357 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.014206 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.018220 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016553 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007267 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006557 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.020136 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012110 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.009229 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.016015 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009781 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | -0.007568 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.009828 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.006294 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.011575 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.007617 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006580 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.019826 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022673 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013308 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.014763 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009289 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | -0.007135 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011007 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.011254 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014484 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.009906 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.009441 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008965 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019810 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011452 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023711 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.014770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.006167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1831 % Double Excitation Contribution (+/-): 0.9834 % / 1.8335 % ||T1||/||T2|| : 5.8737 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 | | 0.831589 | | 3 1 | 2 2 | 33 | | -0.466760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007059 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008219 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010677 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.010100 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012602 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.007240 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010847 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007285 | | 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.007161 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014666 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025513 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.025966 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028970 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029651 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016688 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007051 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018302 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011872 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011703 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007805 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008147 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013774 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016997 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025338 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022367 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.026098 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025433 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.029120 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027626 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029873 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.015365 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016687 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007247 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006989 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017419 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018347 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.011245 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011895 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.010495 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011714 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008186 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007794 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007309 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008149 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.013856 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014922 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011439 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008859 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007155 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013157 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012263 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015768 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014494 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009647 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009564 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.007607 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008313 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009865 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007317 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009247 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.029175 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008424 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.008031 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.029751 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.022459 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009584 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.016176 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008296 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.007612 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.012939 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.012668 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008373 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012125 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012031 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016089 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013865 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014648 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009160 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009744 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009588 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009657 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027166 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.015180 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007292 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.017054 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.010992 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.010257 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008066 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007152 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.011796 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011160 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.014325 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.013212 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.008905 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008922 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013396 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023288 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.023900 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.026414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4715 % Double Excitation Contribution (+/-): 0.8034 % / 1.7250 % ||T1||/||T2|| : 6.2088 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 | | 0.837872 | | 1 3 | 4 1 | 82 | | -0.379167 | | 1 3 | 7 1 | 85 | | -0.207034 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.032348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031802 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 64 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 0.3579467984 9.7402278575 2 0.3591628598 9.7733185725 3 0.4199872192 11.4284335849 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.785011706832648 @@ 4 2 -106.783795645397035 @@ 4 3 -106.722971286016488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1693 % Double Excitation Contribution : 6.8307 % ||T1||/||T2|| : 3.6932 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 | | 0.577328 | | 2 3 | 2 1 | 65 | | -0.323876 | | 3 2 | 1 1 | 33 | | 0.577301 | | 3 2 | 2 1 | 34 | | -0.323855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013469 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012709 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017433 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.015864 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013847 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021804 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.019447 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024397 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015942 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012271 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024269 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039972 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.040188 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.044174 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044020 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024916 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013737 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027132 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016905 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015248 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013441 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021582 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014384 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014195 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012776 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020097 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017198 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022265 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011595 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010530 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034187 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033437 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.026256 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021791 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035594 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.035655 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038834 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039028 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021470 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011486 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023806 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015012 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013833 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.011786 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.015847 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016562 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013166 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019067 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012751 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012520 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011598 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010530 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034186 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024275 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039977 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.040188 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044169 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044022 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024919 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013740 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027136 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016907 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015249 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013440 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015847 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016564 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013166 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021803 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019447 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024398 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.021584 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014385 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014195 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033439 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026261 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012712 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017435 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015863 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012775 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013470 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015942 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012270 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021796 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035599 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035655 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038830 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039029 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021473 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011488 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023810 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015013 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013833 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011785 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020097 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017198 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022266 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019069 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012752 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012520 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.010454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3507 % Double Excitation Contribution : 6.6493 % ||T1||/||T2|| : 3.7469 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 | | 0.580604 | | 2 3 | 2 1 | 65 | | -0.320757 | | 3 2 | 1 1 | 33 | | -0.580246 | | 3 2 | 2 1 | 34 | | 0.320551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013543 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.012787 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.017529 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.015950 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.019078 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.018355 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023494 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016030 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012337 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021562 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.038782 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039939 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044061 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.044197 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.024990 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.013819 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027262 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016989 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015324 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013510 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.021192 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014128 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014001 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012104 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019079 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016830 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021664 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.011677 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010599 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.034409 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.033637 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.026409 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021563 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035433 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035702 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038979 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.039335 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021699 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.011591 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024023 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015164 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013982 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011882 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015678 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.016383 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013022 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019011 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012781 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012501 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011684 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010605 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034429 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021579 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038806 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039963 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044089 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044225 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.025006 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013827 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027278 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016999 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015334 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013518 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015688 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016391 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013030 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.019093 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018367 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023507 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.021203 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014136 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014010 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033658 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026425 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012795 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017539 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015960 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012114 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013551 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016040 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012345 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021578 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035454 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035723 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039004 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039360 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021713 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011598 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024038 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015173 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013991 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011889 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019092 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016841 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021675 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019020 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012788 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193236 Printed all double excitations greater than 0.010314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6908 % Double Excitation Contribution : 7.3092 % ||T1||/||T2|| : 3.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.946075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.063840 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.057327 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.058112 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065599 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.067272 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.066379 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.057327 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.058112 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065599 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.067272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054071 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 64 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 0.3559849311 9.6868427318 2 0.3588910747 9.7659229226 3 0.4202084655 11.4344540034 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.786973574163682 @@ 4 2 -106.784067430536624 @@ 4 3 -106.722750039702163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6304 % Double Excitation Contribution (+/-): 0.7145 % / 1.6550 % ||T1||/||T2|| : 6.4189 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 | | 0.579117 | | 2 3 | 2 1 | 65 | | -0.341337 | | 3 2 | 1 1 | 33 | | 0.579058 | | 3 2 | 2 1 | 34 | | -0.341311 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006735 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006348 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008291 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008723 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.007525 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.007935 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009644 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.009617 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012192 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006905 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007976 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010511 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019044 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019721 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021846 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021994 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012488 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006880 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013602 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008487 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007663 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006739 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011309 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007542 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007481 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008738 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008430 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008248 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011065 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015697 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017071 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015599 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016711 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012275 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013126 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009272 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011187 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016858 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.014866 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017455 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016814 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019177 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018202 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019497 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.009991 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010763 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011280 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011935 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007195 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007538 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.006741 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006952 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007627 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008306 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008074 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008678 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006453 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006902 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009460 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009982 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006235 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006685 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006473 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006598 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015699 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.017074 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010511 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019048 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019724 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021847 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021995 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012489 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006881 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013604 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008489 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007664 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006739 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007627 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008306 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008074 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008678 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006453 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006903 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009646 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009617 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012191 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011309 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007542 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007482 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.007197 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015600 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016712 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012277 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013128 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006350 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008293 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008724 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007525 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007935 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011186 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014868 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016815 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008247 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011282 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006474 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006737 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006906 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007977 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009273 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016860 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017457 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019178 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019498 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010763 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011938 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007539 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006953 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008740 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008430 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011065 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009982 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006685 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006598 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018202 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009459 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009991 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006235 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.006742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.006157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5109 % Double Excitation Contribution (+/-): 0.7464 % / 1.7427 % ||T1||/||T2|| : 6.2590 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 | | 0.592339 | | 2 3 | 2 1 | 65 | | -0.328947 | | 3 2 | 1 1 | 33 | | -0.592032 | | 3 2 | 2 1 | 34 | | 0.328776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006907 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.006521 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008498 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008941 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.007716 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.008136 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006741 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010641 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009770 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012182 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007077 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008176 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012267 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020318 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020534 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022622 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022622 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.012836 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.007066 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013958 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008706 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007858 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006909 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011023 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007379 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007259 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008916 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008268 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008416 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010964 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016134 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017547 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.016011 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017154 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012595 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013468 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009723 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011873 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017529 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015613 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018040 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017578 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019731 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018952 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.019979 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010333 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010978 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011642 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012198 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.007424 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007693 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.006946 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007090 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007372 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008038 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007809 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008400 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006677 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009470 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009589 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006415 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006410 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006329 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.016139 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.017552 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012279 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020329 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020541 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022630 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022637 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012845 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007070 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013967 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008710 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007861 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006912 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007377 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008043 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007814 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008404 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006680 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010646 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009777 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012190 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011029 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007383 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007262 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.007428 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.016022 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.017165 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012604 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013477 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006525 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008502 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008945 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007719 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.008139 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011883 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015618 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017584 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008423 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011648 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006412 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006911 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007080 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008180 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009733 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017539 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018046 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019738 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019991 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010986 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012205 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007697 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007093 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008920 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008274 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010971 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009595 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006418 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006331 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006739 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018964 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009474 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010340 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.006949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.006311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0278 % Double Excitation Contribution (+/-): 1.0734 % / 1.8988 % ||T1||/||T2|| : 5.7135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.960085 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 1 1 2 | 119 32 | (+) 4273 | -0.014311 | | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.025538 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.026309 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.030203 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | -0.031030 | | 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | -0.017625 | | 1 2 3 1 | 41 9 1 2 | 119 40 | (+) 5345 | 0.008077 | | 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.019678 | | 1 2 3 1 | 41 13 1 2 | 119 44 | (+) 5881 | -0.012711 | | 1 2 3 1 | 41 15 1 2 | 119 46 | (+) 6149 | 0.011917 | | 1 2 3 1 | 41 17 1 2 | 119 48 | (+) 6417 | 0.009281 | | 1 2 3 1 | 41 18 1 2 | 119 49 | (+) 6551 | 0.008350 | | 3 1 1 2 | 1 1 2 1 | 32 63 | (+) 8340 | -0.014311 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.025538 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.026309 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.030203 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | -0.031030 | | 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | -0.017625 | | 3 1 1 2 | 9 1 2 1 | 40 63 | (+) 8348 | 0.008077 | | 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.019678 | | 3 1 1 2 | 13 1 2 1 | 44 63 | (+) 8352 | -0.012711 | | 3 1 1 2 | 15 1 2 1 | 46 63 | (+) 8354 | 0.011917 | | 3 1 1 2 | 17 1 2 1 | 48 63 | (+) 8356 | 0.009281 | | 3 1 1 2 | 18 1 2 1 | 49 63 | (+) 8357 | 0.008350 | | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009251 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.010872 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.008121 | | 4 1 1 1 | 10 31 2 1 | 26 31 | (-) 20802 | -0.010202 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.032317 | | 4 1 1 1 | 13 31 2 1 | 29 31 | (-) 20805 | -0.009496 | | 4 1 1 1 | 14 31 2 1 | 30 31 | (-) 20806 | -0.008924 | | 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.016553 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.029099 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.029483 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.033289 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | -0.034138 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | -0.019222 | | 4 1 1 1 | 6 32 2 1 | 22 32 | (-) 20892 | 0.007724 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.021116 | | 4 1 1 1 | 10 32 2 1 | 26 32 | (-) 20896 | -0.013773 | | 4 1 1 1 | 12 32 2 1 | 28 32 | (-) 20898 | 0.013582 | | 4 1 1 1 | 14 32 2 1 | 30 32 | (-) 20900 | 0.009007 | | 4 1 1 1 | 15 32 2 1 | 31 32 | (-) 20901 | 0.009501 | | 3 1 2 1 | 30 30 1 1 | 62 30 | (-) 20744 | -0.007521 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.033590 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.025425 | | 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | 0.010783 | | 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | -0.018581 | | 3 1 2 1 | 11 31 1 1 | 43 31 | (-) 20819 | -0.007630 | | 3 1 2 1 | 12 31 1 1 | 44 31 | (-) 20820 | 0.009554 | | 3 1 2 1 | 13 31 1 1 | 45 31 | (-) 20821 | -0.008816 | | 3 1 2 1 | 14 31 1 1 | 46 31 | (-) 20822 | -0.007628 | | 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.007187 | | 3 1 2 1 | 18 31 1 1 | 50 31 | (-) 20826 | -0.014880 | | 2 1 3 1 | 21 1 1 1 | 84 1 | (-) 18040 | -0.007110 | | 2 1 3 1 | 2 30 1 1 | 65 30 | (-) 20747 | -0.008100 | | 2 1 3 1 | 3 30 1 1 | 66 30 | (+) 20748 | 0.009315 | | 2 1 3 1 | 3 30 1 1 | 66 30 | (-) 20748 | -0.012263 | | 2 1 3 1 | 8 30 1 1 | 71 30 | (-) 20753 | -0.007484 | | 2 1 3 1 | 9 30 1 1 | 72 30 | (+) 20754 | -0.011565 | | 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.014510 | | 2 1 3 1 | 10 30 1 1 | 73 30 | (+) 20755 | 0.007117 | | 2 1 3 1 | 10 30 1 1 | 73 30 | (-) 20755 | -0.007728 | | 2 1 3 1 | 19 30 1 1 | 82 30 | (+) 20764 | -0.008373 | | 2 1 3 1 | 19 30 1 1 | 82 30 | (-) 20764 | 0.012529 | | 2 1 3 1 | 20 30 1 1 | 83 30 | (+) 20765 | -0.008362 | | 2 1 3 1 | 20 30 1 1 | 83 30 | (-) 20765 | 0.007616 | | 2 1 3 1 | 23 30 1 1 | 86 30 | (+) 20768 | -0.008175 | | 2 1 3 1 | 26 30 1 1 | 89 30 | (-) 20771 | -0.008812 | | 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.016553 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.029099 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.029483 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.033289 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | -0.034138 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | -0.019222 | | 2 1 3 1 | 22 31 1 1 | 85 31 | (-) 20861 | 0.007724 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.021116 | | 2 1 3 1 | 26 31 1 1 | 89 31 | (-) 20865 | -0.013773 | | 2 1 3 1 | 28 31 1 1 | 91 31 | (-) 20867 | 0.013582 | | 2 1 3 1 | 30 31 1 1 | 93 31 | (-) 20869 | 0.009007 | | 2 1 3 1 | 31 31 1 1 | 94 31 | (-) 20870 | 0.009501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.006896 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 : -107.1429585052150912 Iter. 1: Coupled cluster CCSD energy : -107.1330417162149473 Iter. 2: Coupled cluster CCSD energy : -107.1358974348638071 Iter. 3: Coupled cluster CCSD energy : -107.1371509402989801 Iter. 4: Coupled cluster CCSD energy : -107.1370528797070705 Iter. 5: Coupled cluster CCSD energy : -107.1370285562481826 Iter. 6: Coupled cluster CCSD energy : -107.1370249618256878 Iter. 7: Coupled cluster CCSD energy : -107.1370197973591587 Iter. 8: Coupled cluster CCSD energy : -107.1370182418193906 Iter. 9: Coupled cluster CCSD energy : -107.1370192999082462 Iter. 10: Coupled cluster CCSD energy : -107.1370193134741271 Iter. 11: Coupled cluster CCSD energy : -107.1370194275775560 Iter. 12: Coupled cluster CCSD energy : -107.1370194900031549 Iter. 13: Coupled cluster CCSD energy : -107.1370194765275699 Iter. 14: Coupled cluster CCSD energy : -107.1370194528078486 Iter. 15: Coupled cluster CCSD energy : -107.1370194486512162 CCSD energy converged to within 0.10D-07 is -107.137019448651 Final 2-norm of the CC vector function: 9.60619299D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8440028645 Total RSTAR energy: -107.1429585052 Total CCSD energy: -107.1370194487 +--------------------------------------------+ ! 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 0.2811081439 7.6493417092 2 0.3628700327 9.8741958786 3 0.3983835306 10.8405673149 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.855911304713430 @@ 1 2 -106.774149415931106 @@ 1 3 -106.738635918021131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5611 % Double Excitation Contribution : 4.4389 % ||T1||/||T2|| : 4.6398 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 | | 0.747276 | | 1 1 | 3 2 | 59 | | -0.514917 | | 1 1 | 6 2 | 62 | | -0.214600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 2 1 | 74 1 | 2702 | -0.009002 | | 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | -0.010784 | | 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | 0.010034 | | 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | -0.009692 | | 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | -0.010154 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015802 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.010974 | | 1 1 1 1 | 1 13 2 1 | 57 13 | 1609 | -0.009231 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019178 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | -0.013318 | | 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.010572 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | 0.016717 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.011339 | | 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.010534 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | -0.012099 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.010475 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.011436 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.032590 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | -0.009949 | | 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.009585 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.039392 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.032945 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.013825 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.025051 | | 1 1 1 1 | 23 1 2 2 | 79 57 | 3138 | -0.010354 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | 0.013546 | | 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | -0.012623 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.011134 | | 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | -0.010822 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.021222 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.008915 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.009194 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.022017 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.026686 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | 0.022409 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.017770 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.008840 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | 0.009574 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.014307 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.010126 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.008958 | | 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010435 | | 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | -0.009573 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.014272 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.027376 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.028242 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.036309 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.038338 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.025122 | | 2 1 2 1 | 9 1 1 2 | 121 57 | 7317 | 0.008466 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.027372 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018274 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.018578 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | 0.011357 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.013554 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.009062 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.009671 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.018985 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.018757 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | -0.025861 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.025550 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.018668 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.018924 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.012641 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.012958 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.009460 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.012065 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.009787 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.009615 | | 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010435 | | 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | -0.009573 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.014272 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.027376 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.028242 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.036309 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.038338 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.025122 | | 3 1 3 1 | 9 1 1 2 | 152 57 | 11533 | 0.008466 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.027372 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018274 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.018578 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | 0.011357 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.013554 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.009062 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.009671 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.018985 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.018757 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | -0.025861 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.025550 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.018668 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.018924 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.012641 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.012958 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.009460 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.012065 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.009787 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.009615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.008428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6147 % Double Excitation Contribution : 4.3853 % ||T1||/||T2|| : 4.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.809578 | | 1 1 | 4 2 | 60 | | -0.385181 | | 1 1 | 7 2 | 63 | | -0.225968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.044954 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.043500 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.043500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6072 % Double Excitation Contribution : 4.3928 % ||T1||/||T2|| : 4.6653 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 | | 0.530352 | | 1 1 | 3 2 | 59 | | 0.589538 | | 1 1 | 6 2 | 62 | | 0.226161 | | 2 2 | 1 1 | 113 | | 0.304851 | | 3 3 | 1 1 | 144 | | 0.306547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 3 2 1 | 84 3 | 3489 | -0.008546 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.010978 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.012411 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.013352 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.015084 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | 0.012159 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.013333 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | -0.008873 | | 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.009657 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.010513 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.022304 | | 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.008469 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.028552 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.023911 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.011930 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.016857 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | 0.010572 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.015517 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.026538 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.031625 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.026374 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.011763 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | -0.019553 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.011024 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.009460 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.008538 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.017040 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.011190 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.009718 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.009013 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.012858 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.020452 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.021545 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.024466 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.028614 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.015385 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.019212 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.012834 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.012884 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | 0.008535 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.009454 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.009222 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.020287 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.022657 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.027687 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.030922 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.018936 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.021664 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.014410 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.014569 | | 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.009231 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.010609 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.009813 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.008824 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.011539 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.011072 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.011921 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.010357 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.012871 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.020461 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.021548 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.024469 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.028614 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.015385 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.019212 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.012834 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.012884 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | 0.008535 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.009454 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.009210 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.020278 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.022655 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.027684 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.030922 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.018936 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.021665 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.014410 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.014569 | | 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.009231 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.010609 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.009823 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.008830 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.011541 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.011074 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.011989 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.010413 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.017231 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.015589 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.018481 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.019443 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.011935 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.013691 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.008804 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.008736 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.010922 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.009079 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.011839 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.013846 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.012467 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.014465 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.015239 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.008980 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.010407 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.013884 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.011102 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.008418 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.012524 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.014535 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.008458 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.015322 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.009029 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.010465 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.017334 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.015680 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.018589 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.019553 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.012003 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.013767 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.008853 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.008807 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.011012 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.009153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.008384 -------------------------- 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 0.2785472111 7.5796551830 2 0.3581631784 9.7461158574 3 0.3741139612 10.1801587377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.858472237510099 @@ 1 2 -106.778856270246578 @@ 1 3 -106.762905487409100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.4651 % / 1.1109 % ||T1||/||T2|| : 7.9026 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 | | 0.748719 | | 1 1 | 3 2 | 59 | | -0.522653 | | 1 1 | 6 2 | 62 | | -0.214719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005102 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006486 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.005604 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (-) 3487 | -0.005426 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.005034 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007781 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.005404 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009546 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.006685 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005260 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008336 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.005713 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005273 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006041 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006052 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014884 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.005620 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.005129 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019371 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016391 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.007001 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012461 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.005162 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.006794 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006280 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005571 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.005452 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010624 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.009823 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013153 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011208 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.008899 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007258 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.005199 | | 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005232 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005849 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007312 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011198 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014011 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.011841 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.014228 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014963 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018457 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.015715 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019268 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.010429 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.012698 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011298 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013753 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007440 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009179 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007152 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009325 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005214 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.005697 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005055 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.006800 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.005078 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007464 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.009949 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007729 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.009608 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010469 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013410 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010355 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013040 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.007836 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009587 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007837 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009646 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.005177 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.006442 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005054 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006596 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.006096 | | 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005232 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005849 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007312 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011198 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014011 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.011841 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.014228 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014963 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018457 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.015715 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019268 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.010429 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.012698 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011298 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013753 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007440 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009179 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007152 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009325 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005214 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.005697 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005055 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.006800 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.005078 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007464 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.009949 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007729 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.009608 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010469 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013410 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010355 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013040 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.007836 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009587 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007837 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009646 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.005177 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.006442 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005054 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006596 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.006096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.005022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4721 % Double Excitation Contribution (+/-): 0.4728 % / 1.0551 % ||T1||/||T2|| : 8.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.787133 | | 1 1 | 4 2 | 60 | | -0.392416 | | 1 1 | 7 2 | 63 | | -0.271411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.005193 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.006710 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | -0.005577 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (-) 3488 | -0.005811 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | 0.005135 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.008003 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005338 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.009854 | | 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.005425 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009028 | | 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.005068 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.006579 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.005043 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.015653 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.005650 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.006185 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.021056 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.017868 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009139 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.012442 | | 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.004968 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007839 | | 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.005381 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.005188 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011727 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.007360 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.010077 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.008571 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.006271 | | 1 1 1 1 | 30 4 2 2 | 86 60 | (-) 3715 | 0.005655 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006258 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.006114 | | 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | 0.005593 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006596 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007189 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.011923 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.013446 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.013195 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.015517 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.014572 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.017193 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.017690 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.021214 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.008880 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.011009 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.005815 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.006110 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.011761 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.014227 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.007698 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.009460 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007190 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.009459 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.006122 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.006494 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | 0.005033 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | 0.006893 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.005881 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.006868 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005431 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007558 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.007517 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.008899 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.008046 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.010379 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.005860 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.005714 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007053 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.005945 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.007332 | | 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | 0.005593 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006596 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007189 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.011923 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.013446 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.013195 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.015517 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.014572 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.017193 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.017690 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.021214 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.008880 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.011009 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.005815 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.006110 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.011761 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.014227 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.007698 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.009460 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007190 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.009459 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.006122 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.006494 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | 0.005033 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | 0.006893 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.005881 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.006868 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005431 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007558 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.007517 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.008899 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.008046 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.010379 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.005860 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.005714 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007053 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.005945 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.007332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.004944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.4473 % / 0.8375 % ||T1||/||T2|| : 8.7653 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 | | 0.504001 | | 2 2 | 2 1 | 114 | | -0.393414 | | 3 3 | 1 1 | 144 | | 0.503434 | | 3 3 | 2 1 | 145 | | -0.392997 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | (-) 6336 | 0.004766 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005826 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007607 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008989 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.005432 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006630 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008898 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010144 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.006667 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007404 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007351 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008513 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005484 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006224 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | -0.005098 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | 0.005765 | | 2 1 2 1 | 2 21 1 2 | 114 77 | (-) 6518 | -0.004596 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (+) 6414 | -0.004736 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | 0.005586 | | 3 1 3 1 | 1 8 1 1 | 144 8 | (-) 10304 | 0.004760 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005819 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007599 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008978 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.005426 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006623 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008889 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010132 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.006660 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.007396 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007343 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008503 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005478 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006217 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | -0.005092 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | 0.005758 | | 3 1 3 1 | 2 21 1 2 | 145 77 | (-) 10517 | -0.004591 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (+) 10382 | -0.004730 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | 0.005580 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006599 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.009971 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012742 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015508 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009470 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.005011 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011221 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007266 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006702 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.005880 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.005292 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008024 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011028 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007386 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008531 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.005596 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005235 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.004612 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.008579 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011212 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.005319 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.009853 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.008056 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011246 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010049 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011207 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.012218 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006530 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007191 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007279 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008569 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (+) 12203 | -0.004651 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.005552 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005196 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011206 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.005304 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012581 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008728 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010861 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006346 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008601 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008558 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.006123 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.005699 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005700 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006472 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.009845 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.008043 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.008724 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.005969 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005315 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.004710 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011236 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010034 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010855 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006333 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005314 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007520 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011195 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.012203 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008593 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008547 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.004707 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006523 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007182 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.006117 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.005691 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007271 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008559 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005694 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006465 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (+) 10421 | -0.004646 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.005546 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005190 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.006592 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.009959 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012727 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.015491 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009459 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.005005 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011208 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007258 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006694 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.005874 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.005286 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008015 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011016 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007378 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008522 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.005590 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005230 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.004607 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.004701 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.004701 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.004695 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.004695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.004534 ******************************************************************************* -------------------------- 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 0.3154185354 8.5829749549 2 0.3521438189 9.5823207529 3 0.3964946161 10.7891673347 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.821600913207263 @@ 2 2 -106.784875629764116 @@ 2 3 -106.740524832594375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4599 % Double Excitation Contribution : 4.5401 % ||T1||/||T2|| : 4.5854 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 | | 0.752950 | | 1 2 | 3 1 | 65 | | -0.509395 | | 1 2 | 6 1 | 68 | | -0.206494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.046770 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.047599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution : 4.3663 % ||T1||/||T2|| : 4.6800 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 | | 0.768887 | | 2 1 | 2 2 | 33 | | -0.519785 | | 2 1 | 3 2 | 34 | | -0.215293 | | 2 1 | 4 2 | 35 | | -0.198778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 2 1 1 | 25 2 | 159 | 0.010874 | | 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | -0.009596 | | 2 1 1 1 | 7 41 2 1 | 38 41 | 5398 | -0.009631 | | 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.010432 | | 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | -0.015963 | | 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.010027 | | 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.019369 | | 2 1 1 1 | 18 41 2 1 | 49 41 | 5409 | -0.010616 | | 2 1 1 1 | 27 41 2 1 | 58 41 | 5418 | 0.017317 | | 2 1 1 1 | 28 41 2 1 | 59 41 | 5419 | 0.010104 | | 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.016869 | | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.029354 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.030924 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.036596 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.041145 | | 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.023869 | | 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.010030 | | 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.028061 | | 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.018682 | | 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.018813 | | 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.011977 | | 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.013644 | | 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.014823 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.027658 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.029928 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.035544 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.040408 | | 2 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.023423 | | 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.010068 | | 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.027694 | | 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.018453 | | 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.018606 | | 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.011917 | | 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.013552 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.021119 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.026503 | | 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022019 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | -0.009179 | | 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | 0.017036 | | 2 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.009115 | | 2 1 1 1 | 21 43 1 1 | 21 43 | 5649 | 0.008711 | | 2 1 1 1 | 26 43 1 1 | 26 43 | 5654 | 0.013980 | | 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.013811 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.022129 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.020797 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.027026 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.026868 | | 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | 0.018197 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.018983 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.009546 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.011328 | | 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.008973 | | 2 1 1 1 | 2 46 1 1 | 2 46 | 6032 | -0.012154 | | 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.008878 | | 2 1 1 1 | 6 46 1 1 | 6 46 | 6036 | 0.008855 | | 2 1 1 1 | 2 46 2 1 | 33 46 | 6063 | -0.009917 | | 1 1 2 1 | 12 1 1 1 | 74 1 | 74 | -0.009001 | | 1 1 2 1 | 22 1 1 1 | 84 1 | 84 | -0.011335 | | 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010029 | | 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.012578 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | 0.010053 | | 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.011497 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.033264 | | 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | -0.011069 | | 1 1 2 1 | 38 41 1 1 | 100 41 | 5460 | -0.011328 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.040942 | | 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | -0.034052 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.016032 | | 1 1 2 1 | 49 41 1 1 | 111 41 | 5471 | -0.024777 | | 1 1 2 1 | 51 41 1 1 | 113 41 | 5473 | -0.010108 | | 1 1 2 1 | 52 41 1 1 | 114 41 | 5474 | 0.014663 | | 1 1 2 1 | 53 41 1 1 | 115 41 | 5475 | -0.011542 | | 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | -0.010436 | | 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | -0.009746 | | 1 1 2 1 | 20 42 1 1 | 82 42 | 5576 | 0.010701 | | 1 1 2 1 | 26 42 1 1 | 88 42 | 5582 | -0.012969 | | 1 1 2 1 | 36 42 1 1 | 98 42 | 5592 | -0.011219 | | 1 1 2 1 | 3 43 1 1 | 65 43 | 5693 | 0.012590 | | 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.012726 | | 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009149 | | 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | 0.009884 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | -0.018998 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.019189 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.025086 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | 0.025844 | | 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | 0.017280 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.018367 | | 1 1 2 1 | 34 43 1 1 | 96 43 | 5724 | 0.012230 | | 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | -0.012440 | | 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | -0.009017 | | 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | -0.009948 | | 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | -0.009931 | | 1 1 2 1 | 34 44 1 1 | 96 44 | 5858 | -0.009936 | | 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | 0.012356 | | 1 1 2 1 | 27 45 1 1 | 89 45 | 5985 | 0.008772 | | 4 1 3 1 | 10 1 1 1 | 128 1 | 128 | 0.010883 | | 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | -0.009612 | | 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | -0.021990 | | 4 1 3 1 | 3 41 1 1 | 121 41 | 5481 | -0.008426 | | 4 1 3 1 | 9 44 1 1 | 127 44 | 5889 | -0.008364 | | 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | 0.011133 | | 4 1 3 1 | 15 45 1 1 | 133 45 | 6029 | 0.008892 | | 4 1 3 1 | 16 45 1 1 | 134 45 | 6030 | -0.011022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.008358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6392 % Double Excitation Contribution : 4.3608 % ||T1||/||T2|| : 4.6831 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 | | 0.810555 | | 1 2 | 4 1 | 66 | | -0.390540 | | 1 2 | 7 1 | 69 | | -0.223464 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.044970 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.053046 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.041922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041765 ******************************************************************************* -------------------------- 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 0.3115931349 8.4788805122 2 0.3499657366 9.5230521186 3 0.3938488153 10.7171714347 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.825426313705094 @@ 2 2 -106.787053712064676 @@ 2 3 -106.743170633316566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.3584 % / 1.0929 % ||T1||/||T2|| : 8.2403 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 | | 0.747937 | | 1 2 | 3 1 | 65 | | -0.516683 | | 1 2 | 6 1 | 68 | | -0.211862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 62 | (-) 8179 | -0.004832 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.014813 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.012591 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005556 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009080 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008166 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.008429 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016175 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.017133 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.021841 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.023118 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.015549 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006804 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016925 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.010926 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010132 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.005091 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006208 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011653 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007541 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007061 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.005635 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.005034 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.007452 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.009829 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.007564 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.009410 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.010382 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013194 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009926 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.012351 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.007668 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.009380 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007399 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009179 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.005936 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | 0.005632 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.005121 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006108 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.004864 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006501 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010557 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.007037 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.005236 | | 1 1 2 1 | 37 4 1 2 | 99 60 | (-) 8005 | 0.005070 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.007356 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008930 | | 1 1 2 1 | 21 25 1 2 | 83 81 | (-) 10803 | 0.005268 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006737 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.005970 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008502 | | 1 1 2 1 | 2 26 1 2 | 64 82 | (-) 10918 | -0.005577 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.005908 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007333 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.011291 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.013992 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.011754 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.014100 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.014962 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.018321 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.015279 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.018487 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.010248 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.012479 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.005069 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010766 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013196 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.006961 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.008523 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.006663 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008012 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | 0.005193 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | -0.006450 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.004992 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.005980 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.008226 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.009923 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008492 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.006531 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.005444 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006231 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.010244 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.006473 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.005430 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.012552 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.008303 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.012539 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.005007 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.005578 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.010883 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.011375 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.015120 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.015421 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.011254 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.005760 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.005284 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.007938 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.005725 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006956 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006822 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.004819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4873 % Double Excitation Contribution (+/-): 0.4338 % / 1.0789 % ||T1||/||T2|| : 8.0688 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 | | 0.764853 | | 2 1 | 2 2 | 33 | | -0.536778 | | 2 1 | 3 2 | 34 | | -0.228333 | | 2 1 | 4 2 | 35 | | -0.216343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005409 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005189 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005322 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007945 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.004982 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006594 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009635 | | 2 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005282 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.008609 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005027 | | 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.005522 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006624 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007569 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013393 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.011265 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014829 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013646 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017710 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016758 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020264 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009471 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011710 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.004951 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.011565 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013857 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007624 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009234 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007217 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009302 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005608 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005921 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005070 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006754 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006424 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007398 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011900 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013801 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012849 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014913 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.015045 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017730 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016862 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020120 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009647 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011685 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.004998 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011471 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013789 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007521 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009186 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007107 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009262 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005556 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005924 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.004974 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006743 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010997 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013736 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011444 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008794 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007305 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009015 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.005497 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009610 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.008082 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.013004 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010778 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013484 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.007125 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009082 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008056 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009619 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.005990 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005291 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005506 | | 1 1 2 1 | 22 1 1 1 | 84 1 | (-) 84 | 0.005580 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.004970 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006253 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.004932 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005712 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.016523 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005501 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.005639 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.020373 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016980 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.007980 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.012341 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.005041 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.007318 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005765 | | 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005219 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005532 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006698 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.005789 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | 0.005381 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006391 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005156 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006465 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005150 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008415 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009890 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.008414 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.009971 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.011075 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.013039 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.011055 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013403 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007585 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.008974 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.007911 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009521 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | 0.005200 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.006335 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.004972 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006442 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006130 | | 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005409 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010975 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.004920 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.005971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.004920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.3663 % / 1.0850 % ||T1||/||T2|| : 8.2405 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 | | 0.214971 | | 1 2 | 2 1 | 64 | | 0.793939 | | 1 2 | 4 1 | 66 | | -0.410941 | | 1 2 | 7 1 | 69 | | -0.243499 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.025416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 ******************************************************************************* -------------------------- 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 0.3154185354 8.5829749549 2 0.3521438189 9.5823207529 3 0.3964946161 10.7891673347 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.821600913207249 @@ 3 2 -106.784875629764116 @@ 3 3 -106.740524832594360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4599 % Double Excitation Contribution : 4.5401 % ||T1||/||T2|| : 4.5854 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 | | 0.752950 | | 1 3 | 3 1 | 81 | | -0.509395 | | 1 3 | 6 1 | 84 | | -0.206494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.046770 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.047599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution : 4.3663 % ||T1||/||T2|| : 4.6800 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 | | 0.768887 | | 3 1 | 2 2 | 33 | | -0.519785 | | 3 1 | 3 2 | 34 | | -0.215293 | | 3 1 | 4 2 | 35 | | -0.198778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 2 1 1 | 25 2 | 159 | 0.010883 | | 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | -0.009612 | | 3 1 1 1 | 7 41 2 1 | 38 41 | 5398 | -0.009631 | | 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.010432 | | 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | -0.015963 | | 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.010027 | | 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.019369 | | 3 1 1 1 | 18 41 2 1 | 49 41 | 5409 | -0.010616 | | 3 1 1 1 | 27 41 2 1 | 58 41 | 5418 | 0.017317 | | 3 1 1 1 | 28 41 2 1 | 59 41 | 5419 | 0.010104 | | 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.014823 | | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.027658 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.029928 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.035544 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.040408 | | 3 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.023423 | | 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.010068 | | 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.027694 | | 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.018453 | | 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.018606 | | 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.011917 | | 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.013552 | | 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.016869 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.029354 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.030924 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.036596 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.041145 | | 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.023869 | | 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.010030 | | 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.028061 | | 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.018682 | | 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.018813 | | 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.011977 | | 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.013644 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.021119 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.026503 | | 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022019 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | -0.009179 | | 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | 0.017036 | | 3 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.009115 | | 3 1 1 1 | 21 43 1 1 | 21 43 | 5649 | 0.008711 | | 3 1 1 1 | 26 43 1 1 | 26 43 | 5654 | 0.013980 | | 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.009884 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.018998 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.019189 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.025086 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.025844 | | 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | 0.017280 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.018367 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.009546 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.011328 | | 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.008973 | | 3 1 1 1 | 2 46 1 1 | 2 46 | 6032 | -0.009917 | | 3 1 1 1 | 30 46 1 1 | 30 46 | 6060 | 0.008892 | | 3 1 1 1 | 31 46 1 1 | 31 46 | 6061 | -0.011022 | | 3 1 1 1 | 2 46 2 1 | 33 46 | 6063 | -0.012154 | | 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.008878 | | 3 1 1 1 | 6 46 2 1 | 37 46 | 6067 | 0.008855 | | 4 1 2 1 | 12 1 1 1 | 74 1 | 74 | -0.009001 | | 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.012578 | | 4 1 2 1 | 3 43 1 1 | 65 43 | 5693 | 0.012230 | | 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.012440 | | 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009017 | | 1 1 3 1 | 6 1 1 1 | 84 1 | 84 | -0.011335 | | 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010029 | | 1 1 3 1 | 50 1 1 1 | 128 1 | 128 | 0.010874 | | 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | -0.009596 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | 0.010053 | | 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.011497 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.033264 | | 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | -0.011069 | | 1 1 3 1 | 22 41 1 1 | 100 41 | 5460 | -0.011328 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.040942 | | 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | -0.034052 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.016032 | | 1 1 3 1 | 33 41 1 1 | 111 41 | 5471 | -0.024777 | | 1 1 3 1 | 35 41 1 1 | 113 41 | 5473 | -0.010108 | | 1 1 3 1 | 36 41 1 1 | 114 41 | 5474 | 0.014663 | | 1 1 3 1 | 37 41 1 1 | 115 41 | 5475 | -0.011542 | | 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | -0.010436 | | 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | -0.009746 | | 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | -0.021990 | | 1 1 3 1 | 43 41 1 1 | 121 41 | 5481 | -0.008426 | | 1 1 3 1 | 4 42 1 1 | 82 42 | 5576 | 0.010701 | | 1 1 3 1 | 10 42 1 1 | 88 42 | 5582 | -0.012969 | | 1 1 3 1 | 20 42 1 1 | 98 42 | 5592 | -0.011219 | | 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | 0.013811 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | -0.022129 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.020797 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.027026 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | 0.026868 | | 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | 0.018197 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.018983 | | 1 1 3 1 | 18 43 1 1 | 96 43 | 5724 | 0.012590 | | 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | -0.012726 | | 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | -0.009149 | | 1 1 3 1 | 18 44 1 1 | 96 44 | 5858 | -0.008364 | | 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | 0.011133 | | 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | -0.009948 | | 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | -0.009931 | | 1 1 3 1 | 49 44 1 1 | 127 44 | 5889 | -0.009936 | | 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | 0.012356 | | 1 1 3 1 | 11 45 1 1 | 89 45 | 5985 | 0.008772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.008358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6392 % Double Excitation Contribution : 4.3608 % ||T1||/||T2|| : 4.6831 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 | | 0.810555 | | 1 3 | 4 1 | 82 | | -0.390540 | | 1 3 | 7 1 | 85 | | -0.223464 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.041922 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.044970 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.053046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041765 ******************************************************************************* -------------------------- 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 0.3115931349 8.4788805122 2 0.3499657366 9.5230521186 3 0.3938488153 10.7171714347 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.825426313705080 @@ 3 2 -106.787053712064676 @@ 3 3 -106.743170633316552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.3584 % / 1.0929 % ||T1||/||T2|| : 8.2403 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 | | 0.747937 | | 1 3 | 3 1 | 81 | | -0.516683 | | 1 3 | 6 1 | 84 | | -0.211862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 62 | (-) 8179 | -0.004832 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.007356 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008930 | | 3 1 1 1 | 22 46 2 2 | 53 102 | (-) 13587 | 0.005268 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006737 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007333 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.013992 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.014100 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.018321 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.018487 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.012479 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.005069 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013196 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.008523 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008012 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | -0.006450 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.008429 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016175 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.017133 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.021841 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.023118 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.015549 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006804 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016925 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.010926 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010132 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.008226 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.009923 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008492 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.006531 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.011254 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011653 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007541 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007061 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.005635 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.005121 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.005430 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.005970 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008502 | | 4 1 2 1 | 3 47 1 2 | 65 103 | (-) 13733 | -0.005577 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.005007 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.005444 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.010244 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.006473 | | 1 1 3 1 | 21 4 1 2 | 99 60 | (-) 8005 | 0.005070 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006956 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.012539 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.014813 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.012591 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005556 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009080 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008166 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.004992 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.005980 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.005091 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006208 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.005034 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.009829 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.009410 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013194 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.012351 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.009380 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009179 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.005936 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | 0.005632 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.005578 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.010883 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.011375 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.015120 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.015421 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006108 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.004864 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006231 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.005760 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.005284 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.012552 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.008303 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006501 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010557 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.007037 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | -0.005236 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006822 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.007938 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.005725 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006956 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.011754 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.015279 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009926 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010766 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007399 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | -0.005193 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.005908 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.007564 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.010248 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.007668 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.006961 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.006663 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.011291 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.007452 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.014962 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.010382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.004819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4873 % Double Excitation Contribution (+/-): 0.4338 % / 1.0789 % ||T1||/||T2|| : 8.0688 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 | | 0.764853 | | 3 1 | 2 2 | 33 | | -0.536778 | | 3 1 | 3 2 | 34 | | -0.228333 | | 3 1 | 4 2 | 35 | | -0.216343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005409 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005189 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005322 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007945 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.004982 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006594 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009635 | | 3 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005282 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.008609 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005027 | | 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.005522 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007398 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013801 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014913 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017730 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020120 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011685 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.004998 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013789 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009186 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009262 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005924 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006743 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006624 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007569 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013393 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.011265 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014829 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013646 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017710 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016758 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020264 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009471 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011710 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.004951 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011565 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013857 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007624 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009234 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007217 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009302 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005608 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005921 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005070 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006754 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010997 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013736 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011444 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008794 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007305 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005150 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009890 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009971 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.013039 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013403 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008974 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009521 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.005990 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005506 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005291 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006253 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006335 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006442 | | 1 1 3 1 | 6 1 1 1 | 84 1 | (-) 84 | 0.005580 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.004970 | | 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005409 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.004932 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005712 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.016523 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005501 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.005639 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.020373 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016980 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.007980 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.012341 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.005041 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.007318 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005765 | | 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005219 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010975 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005532 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006698 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.005789 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009015 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.005497 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.009610 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.008082 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.013004 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010778 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013484 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.007125 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009082 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008056 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009619 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | 0.005381 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.006391 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005156 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006465 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.005971 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006130 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.016862 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009647 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.011471 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007521 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007107 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005556 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.004974 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008415 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.008414 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.011075 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.011055 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007585 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.007911 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | -0.005200 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.004972 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006424 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011900 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.012849 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.015045 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.004920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.004920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.3663 % / 1.0850 % ||T1||/||T2|| : 8.2405 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 | | 0.214971 | | 1 3 | 2 1 | 80 | | 0.793939 | | 1 3 | 4 1 | 82 | | -0.410941 | | 1 3 | 7 1 | 85 | | -0.243499 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.025416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 ******************************************************************************* -------------------------- 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 3 4.60213919D-01 4.19948276D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38443784 2 0.38588186 3 0.46021392 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.199483D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3844180565 10.4605474324 2 0.3858344938 10.4990906525 3 0.4569778844 12.4350007884 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.752601392162219 @@ 4 2 -106.751184954843637 @@ 4 3 -106.680041564231502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5130 % Double Excitation Contribution : 4.4870 % ||T1||/||T2|| : 4.6137 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 | | 0.544937 | | 2 3 | 2 1 | 65 | | -0.367619 | | 3 2 | 1 1 | 33 | | 0.544921 | | 3 2 | 2 1 | 34 | | -0.367611 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010170 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010095 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010095 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010170 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010629 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.009497 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.012489 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012129 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008544 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010781 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018132 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.017603 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022706 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.009796 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009407 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012795 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009857 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013964 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024954 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026305 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031850 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034796 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021374 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.010948 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024508 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015746 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014418 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012714 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022674 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015573 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016382 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010495 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009626 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009921 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015906 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.014662 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019187 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.008591 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019125 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022058 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.018531 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012087 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020933 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021791 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025808 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028042 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.016527 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019023 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012237 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011365 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009681 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.011857 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.013991 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011762 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.008652 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018229 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012687 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012863 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019126 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013964 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024955 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026306 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031851 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034797 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.021374 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010948 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024509 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.015746 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014418 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012714 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011857 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013991 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011763 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.008652 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018132 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017603 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022706 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022675 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015573 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016382 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010495 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009626 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022059 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018531 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.009498 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.012490 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012129 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008544 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009921 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.008591 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010629 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012796 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009857 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012087 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020934 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021792 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025809 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028043 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.016528 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019024 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012237 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011365 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009681 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015906 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014662 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019187 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018229 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012687 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012863 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.010781 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009797 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.008473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7194 % Double Excitation Contribution : 4.2806 % ||T1||/||T2|| : 4.7288 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 | | 0.547721 | | 2 3 | 2 1 | 65 | | -0.365571 | | 3 2 | 1 1 | 33 | | -0.547788 | | 3 2 | 2 1 | 34 | | 0.365616 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010241 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010241 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010240 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010240 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.010652 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.009550 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.012555 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012191 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008470 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015346 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.016272 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021533 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.009222 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012846 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009903 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011981 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.023681 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.025817 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031435 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.034741 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021289 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.010997 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024514 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015753 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014427 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012742 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022091 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015160 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016076 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.010303 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009455 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009578 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015346 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.014333 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018746 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.019244 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.022181 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018630 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011981 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020814 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.021751 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025800 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028141 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.016600 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.008463 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019132 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012319 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011458 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009752 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011825 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.013931 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011705 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.008616 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.018064 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012583 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012806 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019242 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011980 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023679 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.025813 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031430 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034737 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.021286 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010996 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024511 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.015751 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014425 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012740 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011823 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013930 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011703 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.008615 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015344 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016269 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021530 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022088 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015158 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016074 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010302 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009453 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022179 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018628 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.009548 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.012553 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012190 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008469 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009577 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010650 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012844 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009902 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011980 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020812 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021748 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025797 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028138 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.016598 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.008462 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019130 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012317 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011456 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009751 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015344 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014331 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018744 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018062 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012581 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012805 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.195673 Printed all double excitations greater than 0.008276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5970 % Double Excitation Contribution : 4.4030 % ||T1||/||T2|| : 4.6596 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 | | 0.387846 | | 2 3 | 2 1 | 65 | | 0.503895 | | 2 3 | 4 1 | 67 | | 0.198213 | | 3 2 | 1 1 | 33 | | 0.387495 | | 3 2 | 2 1 | 34 | | 0.503433 | | 3 2 | 4 1 | 36 | | 0.198035 | | 4 1 | 1 2 | 17 | | 0.241925 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.009442 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.009329 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.009338 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.009451 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.010360 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.008762 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | 0.009499 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.011348 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.012926 | | 4 1 1 1 | 7 32 2 1 | 23 32 | 20893 | 0.008900 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.008760 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.009169 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009776 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011800 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.008944 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.010444 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024477 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023488 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030535 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013514 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011197 | | 4 1 1 1 | 6 11 1 2 | 6 67 | 24166 | -0.009500 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.008686 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011139 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.012809 | | 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.010687 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.009186 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.009890 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015919 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.018975 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021326 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.025371 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.014242 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.008711 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017579 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011323 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.010367 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.009560 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031546 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020640 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.009490 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.022657 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.014519 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.013295 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011489 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021148 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.019083 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025323 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012162 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.008748 | | 3 1 2 1 | 5 11 1 2 | 37 67 | 24197 | -0.008443 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.008762 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | 0.009499 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.011348 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.012926 | | 2 1 3 1 | 23 31 1 1 | 86 31 | 20862 | 0.008900 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014514 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016451 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.013836 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.008479 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012455 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.015689 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016451 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.020415 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.010456 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013512 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.008730 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017109 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019938 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016837 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011771 | | 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | -0.010979 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025165 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016470 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.017672 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.011305 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.010480 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.008697 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011706 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014526 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.009898 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015935 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.018991 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021345 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.025394 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014255 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.008719 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017594 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011333 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010376 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.009568 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.017125 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.019957 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016853 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011782 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024496 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.023509 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030561 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031574 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020658 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.009499 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.022677 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.014532 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.013307 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011499 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016466 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.013849 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.008768 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.009177 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009785 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011811 | | 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | -0.010989 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011148 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012172 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.008756 | | 3 2 2 2 | 10 12 1 1 | 42 124 | 29560 | -0.008450 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009195 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.008486 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012466 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.015703 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016466 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.020434 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.010465 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013524 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.008738 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.008952 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021167 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019100 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025346 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.025187 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016485 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.017688 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.011315 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.010489 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.008705 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.010456 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011712 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013524 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011206 | | 2 2 3 2 | 10 12 1 1 | 73 124 | 29591 | -0.009508 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.008694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.008393 ******************************************************************************* -------------------------- 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 0.3806586461 10.3582486707 2 0.3853254065 10.4852376825 3 0.4551991513 12.3865989988 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.756360802595879 @@ 4 2 -106.751694042137743 @@ 4 3 -106.681820297323014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6312 % Double Excitation Contribution (+/-): 0.3182 % / 1.0506 % ||T1||/||T2|| : 8.4886 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 | | 0.535246 | | 2 3 | 2 1 | 65 | | -0.384130 | | 3 2 | 1 1 | 33 | | 0.535221 | | 3 2 | 2 1 | 34 | | -0.384123 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004929 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004996 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004996 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.004929 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005209 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.005348 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.006149 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.005016 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.005957 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007870 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008477 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011164 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.005157 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006281 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.004841 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005790 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011471 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012548 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015320 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016972 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.010433 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.005379 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012012 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.007729 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007090 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006245 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011642 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007970 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008508 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005483 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005062 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006374 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006767 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005676 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009197 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008123 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009418 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009312 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010853 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007731 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009110 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005214 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009335 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007730 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010254 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009415 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012286 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011310 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013623 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006429 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.008028 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007645 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009298 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.004948 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.005992 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005576 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004746 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005353 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006261 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006267 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007368 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005191 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006184 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007349 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009244 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.004940 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006418 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005406 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006628 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008123 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009419 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005791 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011472 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012549 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015320 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016973 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.010433 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.005379 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012012 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007729 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007090 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006245 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.005353 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006262 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006267 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007368 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005191 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006184 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007870 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008477 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011165 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011642 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007970 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008508 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005483 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005062 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.004948 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009312 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010854 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007731 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009110 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.005348 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.006149 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.005016 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005957 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005215 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007731 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009416 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005676 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007646 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005406 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005209 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006281 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.004841 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009336 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010255 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012286 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013623 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008028 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009298 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005993 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005576 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004746 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006375 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006767 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009197 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009244 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006418 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006628 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005158 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011310 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007349 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006429 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.004940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.004680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5573 % Double Excitation Contribution (+/-): 0.3325 % / 1.1102 % ||T1||/||T2|| : 8.2653 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 | | 0.553779 | | 2 3 | 2 1 | 65 | | -0.372370 | | 3 2 | 1 1 | 33 | | -0.553775 | | 3 2 | 2 1 | 34 | | 0.372350 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005125 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005125 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005124 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005124 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005401 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.004825 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.005517 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.006347 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.005189 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.006161 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.005333 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008984 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008826 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011360 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.004924 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006499 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005004 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.007026 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012592 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013312 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016137 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017675 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010867 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.005580 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012473 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008020 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007353 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006478 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011481 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007882 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008325 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005355 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.004937 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006404 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.006655 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005842 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009090 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008387 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009730 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.009614 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.011214 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007990 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009417 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.004876 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005658 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009775 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008256 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010691 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010023 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012758 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011979 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014101 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.006782 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008272 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008047 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009587 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.005211 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006170 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.004917 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005730 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004892 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005126 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006020 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006018 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007100 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005001 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005964 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007447 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008950 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005057 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006224 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005453 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006382 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008387 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009730 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007026 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012592 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013312 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016137 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017675 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.010867 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.005579 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012473 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008020 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007353 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006478 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.005126 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006021 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006018 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007101 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005001 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005964 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008984 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008827 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011361 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011482 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007882 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008326 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005356 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.004938 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005211 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009614 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011214 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007990 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009417 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.004825 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.005517 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.006347 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.005188 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.006161 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005658 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008256 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010023 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005843 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008047 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005453 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005401 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006499 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005004 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.004876 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009775 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010691 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012758 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014101 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008272 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009587 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006170 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005730 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004892 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006404 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006655 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009091 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008950 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006225 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006382 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.005333 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.004925 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011979 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007447 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006782 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005057 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.004916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.004804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5421 % Double Excitation Contribution (+/-): 0.3660 % / 1.0919 % ||T1||/||T2|| : 8.2214 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 | | 0.424491 | | 2 3 | 2 1 | 65 | | 0.497591 | | 2 3 | 4 1 | 67 | | 0.210152 | | 3 2 | 1 1 | 33 | | 0.424167 | | 3 2 | 2 1 | 34 | | 0.497127 | | 3 2 | 4 1 | 36 | | 0.209986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.004999 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005818 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006629 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010106 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011658 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014141 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005781 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.005827 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005030 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009781 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.010333 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012188 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.013914 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007947 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009650 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006202 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.005667 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005217 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015478 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009948 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011112 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007157 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006582 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.005667 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.005857 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008021 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008214 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009499 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006756 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011394 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006815 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007884 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007702 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008968 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006474 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007543 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010813 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008123 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007435 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.008524 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009637 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009638 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.009760 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011218 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.004996 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005918 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006181 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007443 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007407 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008500 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008468 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009855 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006970 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008326 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (+) 23775 | -0.005053 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005815 | | 2 1 3 1 | 31 6 1 2 | 94 62 | (-) 23784 | 0.005424 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010179 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.012295 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005949 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007842 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007023 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008626 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | 0.005552 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005173 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006820 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007890 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009788 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010340 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012197 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013925 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007953 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009657 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006207 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005671 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005221 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007414 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008509 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008476 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009864 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006977 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008334 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (+) 29169 | -0.005057 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005821 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010118 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011669 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014155 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015493 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009958 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011123 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007164 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006588 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.005672 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007708 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008975 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006479 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007549 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005003 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005824 | | 3 2 2 2 | 4 8 1 1 | 36 120 | (-) 29178 | 0.005429 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010822 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.005863 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007440 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008224 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009644 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006763 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006185 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007030 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005034 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008130 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008531 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009645 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011226 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.005923 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007449 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008029 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009508 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011405 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012307 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007850 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008635 | | 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | 0.005557 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005178 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006634 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005786 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.005832 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009768 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010189 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.005000 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004830 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 : -107.1370194486512162 Iter. 1: Coupled cluster CC3 energy : -107.1464391307236212 Iter. 2: Coupled cluster CC3 energy : -107.1459878710166862 Iter. 3: Coupled cluster CC3 energy : -107.1460771641257708 Iter. 4: Coupled cluster CC3 energy : -107.1461262611899343 Iter. 5: Coupled cluster CC3 energy : -107.1461281948855628 Iter. 6: Coupled cluster CC3 energy : -107.1461241598308760 Iter. 7: Coupled cluster CC3 energy : -107.1461246643431053 Iter. 8: Coupled cluster CC3 energy : -107.1461250433514749 Iter. 9: Coupled cluster CC3 energy : -107.1461248818650205 Iter. 10: Coupled cluster CC3 energy : -107.1461249293602691 Iter. 11: Coupled cluster CC3 energy : -107.1461249292293303 CC3 energy converged to within 0.10D-07 is -107.146124929229 Final 2-norm of the CC vector function: 7.79972953D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8440028645 Total RSTAR energy: -107.1370194487 Total CC3 energy: -107.1461249292 +--------------------------------------------+ ! 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= 0.398384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2779807905 7.5642420929 2 0.3603931100 9.8067953838 3 0.3841996812 10.4546051377 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.868144138742039 @@ 1 2 -106.785731819195476 @@ 1 3 -106.761925248057963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8815 % Double Excitation Contribution : 8.1185 % ||T1||/||T2|| : 3.3642 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 | | 0.733385 | | 1 1 | 3 2 | 59 | | -0.507095 | | 1 1 | 6 2 | 62 | | -0.212678 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058427 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1480 % Double Excitation Contribution : 7.8520 % ||T1||/||T2|| : 3.4257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.795968 | | 1 1 | 4 2 | 60 | | -0.382575 | | 1 1 | 7 2 | 63 | | -0.220424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063816 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.061100 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056642 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.060150 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056642 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.060150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0753 % Double Excitation Contribution : 6.9247 % ||T1||/||T2|| : 3.6662 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 | | 0.537253 | | 2 2 | 2 1 | 114 | | -0.363431 | | 3 3 | 1 1 | 144 | | -0.537334 | | 3 3 | 2 1 | 145 | | 0.363481 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012648 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014329 | | 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.010924 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.032067 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.019329 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.030847 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.019123 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022986 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014377 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011523 | | 2 1 2 1 | 1 21 1 2 | 113 77 | 6405 | -0.014450 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.011997 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012648 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014331 | | 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | -0.010926 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.032072 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.019331 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.030850 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.019124 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.022990 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014378 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.011525 | | 3 1 3 1 | 1 21 1 2 | 144 77 | 10373 | 0.014452 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.011999 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.020018 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.049030 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.041915 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047471 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.044356 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.026954 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.012582 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.027506 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016955 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015008 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012344 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.023959 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.031944 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037791 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028998 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.020485 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.018419 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.011277 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.016882 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.013208 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010739 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020600 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.028662 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033691 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.036144 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.020728 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.021729 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.013388 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012012 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020608 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.013278 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018543 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.022091 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.014483 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014418 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.028668 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.013282 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033698 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018549 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.036150 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022095 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.020732 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.014486 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.021733 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014420 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.013390 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012015 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.020023 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.049035 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.041921 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047477 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.044361 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.026956 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.012584 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.027510 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016958 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015010 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012345 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.023961 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.031945 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037793 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.029000 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.020486 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.018420 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.011278 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.016881 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.013207 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010740 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010649 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010737 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010739 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192951 Printed all double excitations greater than 0.010526 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= 0.384200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277995 7.564628 2 0.360403 9.807058 3 0.384196 10.454497 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.761929230585466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9217 % Double Excitation Contribution : 8.0783 % ||T1||/||T2|| : 3.3733 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 | | 0.733548 | | 1 1 | 3 2 | 59 | | -0.507180 | | 1 1 | 6 2 | 62 | | -0.212687 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058216 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.191752 Printed all double excitations greater than 0.056845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1844 % Double Excitation Contribution : 7.8156 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.796129 | | 1 1 | 4 2 | 60 | | -0.382618 | | 1 1 | 7 2 | 63 | | -0.220433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063574 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.060973 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056443 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.060023 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056443 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.060023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0988 % Double Excitation Contribution : 6.9012 % ||T1||/||T2|| : 3.6729 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 | | 0.537348 | | 2 2 | 2 1 | 114 | | -0.363478 | | 3 3 | 1 1 | 144 | | -0.537428 | | 3 3 | 2 1 | 145 | | 0.363525 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012635 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014323 | | 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.010865 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.031938 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.019260 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.030778 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.019085 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022960 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014361 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011512 | | 2 1 2 1 | 1 21 1 2 | 113 77 | 6405 | -0.014442 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.012004 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012637 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014325 | | 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | -0.010867 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.031943 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.019262 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.030783 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.019088 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.022963 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014363 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.011514 | | 3 1 3 1 | 1 21 1 2 | 144 77 | 10373 | 0.014444 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.012006 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.019948 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.048881 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.041804 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047369 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.044296 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.026922 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.012573 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.027496 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016954 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015010 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012351 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.023900 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.031871 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037726 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028967 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.020464 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.018413 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.011276 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.016854 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.013195 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010729 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020519 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.028565 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033595 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.036077 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.020696 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.021717 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.013385 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012013 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020526 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.013240 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018499 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.022054 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.014462 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014408 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.028571 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.013244 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033601 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018503 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.036083 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022057 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.020699 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.014464 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.021720 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014410 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.013387 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012015 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.019951 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.048888 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.041810 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047375 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.044303 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.026926 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.012575 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.027500 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016956 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015012 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012352 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.023903 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.031875 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037731 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028970 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.020467 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.018415 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.011277 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.016855 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.013195 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010730 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010648 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010736 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010738 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192975 Printed all double excitations greater than 0.010508 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= 0.360403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278023 7.565396 2 0.360420 9.807539 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.785704508615893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9868 % Double Excitation Contribution : 8.0132 % ||T1||/||T2|| : 3.3881 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 | | 0.733796 | | 1 1 | 3 2 | 59 | | -0.507321 | | 1 1 | 6 2 | 62 | | -0.212729 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.057869 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.057869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.191820 Printed all double excitations greater than 0.056615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2438 % Double Excitation Contribution : 7.7562 % ||T1||/||T2|| : 3.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.796385 | | 1 1 | 4 2 | 60 | | -0.382690 | | 1 1 | 7 2 | 63 | | -0.220463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063179 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.060765 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056115 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.059815 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056115 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.059815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055700 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278113 7.567851 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.868011519641342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1948 % Double Excitation Contribution : 7.8052 % ||T1||/||T2|| : 3.4368 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 | | 0.734516 | | 1 1 | 3 2 | 59 | | -0.507855 | | 1 1 | 6 2 | 62 | | -0.212985 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.056748 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.056748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.192036 Printed all double excitations greater than 0.055876 -------------------------- 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= 0.374114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2761265427 7.5137854428 2 0.3566437115 9.7047690599 3 0.3752937407 10.2122621710 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.869998386572078 @@ 1 2 -106.789481217722837 @@ 1 3 -106.770831188484649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8950 % Double Excitation Contribution (+/-): 1.0429 % / 2.0621 % ||T1||/||T2|| : 5.5863 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 | | 0.744925 | | 1 1 | 3 2 | 59 | | -0.520359 | | 1 1 | 6 2 | 62 | | -0.215631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007807 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009687 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011043 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007711 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008716 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007319 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010202 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024856 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008257 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007283 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027081 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020208 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008091 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014637 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007571 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007056 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010473 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007103 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016286 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018256 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013738 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010449 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007166 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008016 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007216 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012350 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014066 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022057 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025359 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.021536 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.024139 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025783 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029779 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023080 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.027002 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015253 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017781 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013820 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016401 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008533 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010365 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007784 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010161 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007967 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009598 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014564 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017618 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013956 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016084 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017763 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021170 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015067 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018051 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011328 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013256 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009561 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011458 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007262 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007194 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007351 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007388 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009380 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012350 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014066 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022057 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025359 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.021536 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.024139 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025783 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029779 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023080 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.027002 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015253 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017781 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013820 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016401 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008533 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010365 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007784 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010161 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007967 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009598 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014564 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017618 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013956 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016084 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017763 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021170 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015067 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018051 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011328 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013256 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009561 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011458 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007262 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007194 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007351 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007388 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.007048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0712 % Double Excitation Contribution (+/-): 1.0233 % / 1.9055 % ||T1||/||T2|| : 5.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789165 | | 1 1 | 4 2 | 60 | | -0.395505 | | 1 1 | 7 2 | 63 | | -0.263968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008081 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.009989 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011441 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009524 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008826 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007671 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007683 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007871 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.025597 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008066 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.008674 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.029177 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.022032 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010848 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.014576 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008772 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011730 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.006914 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012056 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.013835 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.010516 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007364 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007947 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.007089 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006911 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007612 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013305 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013761 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022807 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024335 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023359 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025913 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024814 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027777 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.025772 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029694 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.012816 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015268 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007289 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007355 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.014349 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016974 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008834 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010719 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007814 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010328 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006854 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010882 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.011918 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009657 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012349 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012403 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.013914 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011582 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014267 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | 0.006890 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.008031 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006974 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008405 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.007227 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.007699 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.009303 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006911 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007612 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013305 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013761 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022808 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024334 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023359 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025913 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024814 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027777 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.025772 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029694 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.012816 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015268 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007289 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007355 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.014349 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016974 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008834 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010719 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007814 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010328 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006854 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010882 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.011918 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009657 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012349 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012403 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.013914 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011582 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014267 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | 0.006890 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.008031 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006974 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008405 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.007227 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.007699 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.009303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.006845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8412 % Double Excitation Contribution (+/-): 0.8700 % / 1.2888 % ||T1||/||T2|| : 6.7322 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 | | 0.507252 | | 2 2 | 2 1 | 114 | | -0.390729 | | 3 3 | 1 1 | 144 | | 0.506839 | | 3 3 | 2 1 | 145 | | -0.390431 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006634 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.006390 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013574 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.015040 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009171 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.010413 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.013073 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.014316 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.009301 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.009969 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009509 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010701 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006807 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007539 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | -0.006104 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | 0.006773 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006628 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.006386 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013563 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.015027 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009163 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.010405 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.013063 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.014304 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.009294 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.009962 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009502 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010692 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006802 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007533 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | -0.006099 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | 0.006767 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009972 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014464 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017684 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019740 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011809 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.005936 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012763 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007957 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007115 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007413 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010698 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013633 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008992 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009534 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.006046 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015842 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.019536 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008883 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.016199 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.012779 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017649 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015176 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015580 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016580 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008940 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.009538 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008688 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010090 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006234 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.019529 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008866 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020519 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.013479 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006478 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015951 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009152 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011288 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011245 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.008002 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.007351 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006574 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007478 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016189 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.012765 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.013474 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006466 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008505 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007284 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017638 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015160 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015944 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.009138 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007283 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009885 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015568 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016566 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011280 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011235 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008933 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.009530 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007996 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.007344 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008681 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010082 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006569 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007472 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.006228 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009963 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.014452 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017669 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019724 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.011799 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.005931 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012753 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007951 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007109 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007407 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010689 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013622 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008984 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009526 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.006041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.005877 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= 0.375294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276140 7.514152 2 0.356656 9.705114 3 0.375303 10.212503 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.770822324461051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8950 % Double Excitation Contribution (+/-): 1.0429 % / 2.0621 % ||T1||/||T2|| : 5.5863 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 | | 0.744923 | | 1 1 | 3 2 | 59 | | -0.520358 | | 1 1 | 6 2 | 62 | | -0.215630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007807 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009687 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011043 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007711 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008716 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007319 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010202 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024856 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008257 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007283 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027081 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020208 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008091 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014637 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007571 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007056 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010473 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007103 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016286 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018256 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013738 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010449 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007166 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008016 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007216 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012349 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014066 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022057 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025359 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.021536 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.024139 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025783 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029779 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023080 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.027002 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015253 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017781 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013820 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016401 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008533 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010365 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007784 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010161 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007967 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009598 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014564 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017618 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013956 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016084 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017763 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021170 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015067 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018051 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011328 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013256 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009561 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011458 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007262 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007194 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007351 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007388 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009380 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012349 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014066 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022057 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025359 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.021536 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.024139 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025783 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029779 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023080 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.027002 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015253 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017781 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013820 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016401 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008533 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010365 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007784 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010161 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007967 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009598 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014564 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017618 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013956 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016084 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017763 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021170 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015067 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018051 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011328 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013256 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009561 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011458 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007262 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007194 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007351 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007388 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.007048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0712 % Double Excitation Contribution (+/-): 1.0233 % / 1.9055 % ||T1||/||T2|| : 5.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789162 | | 1 1 | 4 2 | 60 | | -0.395503 | | 1 1 | 7 2 | 63 | | -0.263967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008081 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.009989 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011440 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009524 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008826 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007671 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007683 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007871 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.025596 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008066 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.008674 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.029177 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.022032 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010848 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.014576 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008772 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011730 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.006915 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012056 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.013835 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.010515 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007364 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007947 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.007089 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006911 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007612 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013305 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013761 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022807 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024334 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023359 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025912 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024814 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027777 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.025772 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029694 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.012816 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015268 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007289 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007355 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.014349 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016974 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008834 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010719 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007814 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010328 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006854 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010882 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.011918 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009657 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012349 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012403 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.013913 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011582 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014267 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | 0.006890 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.008031 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006974 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008405 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.007227 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.007699 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.009303 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006911 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007612 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013305 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013761 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022808 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024334 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023359 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025912 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024814 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027777 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.025772 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029694 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.012816 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015268 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007289 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007355 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.014349 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016974 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008834 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010719 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007814 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010328 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006854 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010882 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.011918 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009657 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012349 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012403 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.013913 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011582 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014267 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | 0.006890 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.008031 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006974 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008405 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.007227 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.007699 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.009303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.006845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8412 % Double Excitation Contribution (+/-): 0.8700 % / 1.2888 % ||T1||/||T2|| : 6.7322 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 | | 0.507251 | | 2 2 | 2 1 | 114 | | -0.390728 | | 3 3 | 1 1 | 144 | | 0.506838 | | 3 3 | 2 1 | 145 | | -0.390430 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006634 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.006390 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013574 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.015040 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009171 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.010413 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.013073 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.014316 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.009301 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.009969 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009509 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010701 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006807 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007539 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | -0.006104 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | 0.006773 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006628 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.006386 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013563 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.015027 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009163 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.010405 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.013063 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.014304 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.009294 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.009962 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009502 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010692 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006802 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007533 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | -0.006099 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | 0.006767 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009972 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014464 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017683 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019740 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011809 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.005936 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012763 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007957 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007115 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007413 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010698 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013633 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008992 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009534 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.006046 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015842 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.019536 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008883 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.016199 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.012779 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017649 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015176 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015580 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016580 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008940 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.009538 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008688 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010090 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006234 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.019529 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008866 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020519 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.013479 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006478 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015951 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009152 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011288 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011245 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.008002 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.007351 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006574 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007478 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016189 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.012765 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.013474 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006466 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008504 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007284 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017638 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015160 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015944 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.009138 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007283 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009885 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015568 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016566 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011280 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011235 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008933 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.009530 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007996 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.007344 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008681 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010082 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006569 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007472 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.006228 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009963 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.014452 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017669 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019724 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.011799 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.005931 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012753 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007951 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007109 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007407 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010689 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013622 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008984 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009526 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.006041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.005877 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= 0.356656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276139 7.514128 2 0.356645 9.704812 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.789479632646007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9162 % Double Excitation Contribution (+/-): 1.0344 % / 2.0494 % ||T1||/||T2|| : 5.6060 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 | | 0.744992 | | 1 1 | 3 2 | 59 | | -0.520393 | | 1 1 | 6 2 | 62 | | -0.215604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007801 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009673 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011035 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007705 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008719 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007266 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010144 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024725 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008226 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007258 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027004 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020178 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008081 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014623 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007569 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007053 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010479 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007063 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016203 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018205 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013718 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010439 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007169 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.007975 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007194 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012249 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013966 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021901 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025204 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.021404 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.024010 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025651 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029647 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023005 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.026926 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015208 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017734 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013805 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016385 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008530 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010361 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007785 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010161 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007906 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009535 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014468 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017518 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013874 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016003 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017678 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021085 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015019 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018003 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011297 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013224 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009550 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011447 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007258 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007193 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007313 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007354 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009346 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012249 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013966 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021901 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025204 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.021404 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.024010 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025651 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029647 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023005 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.026926 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015208 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017734 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013805 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016385 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008530 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010361 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007785 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010161 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007906 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009535 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014468 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017518 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013874 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016003 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017678 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021085 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015019 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018003 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011297 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013224 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009550 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011447 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007258 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007193 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007313 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007354 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.007024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0898 % Double Excitation Contribution (+/-): 1.0156 % / 1.8946 % ||T1||/||T2|| : 5.7760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789217 | | 1 1 | 4 2 | 60 | | -0.395516 | | 1 1 | 7 2 | 63 | | -0.263948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008074 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.009974 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011432 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009526 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008758 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007630 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007628 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007838 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.025474 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008041 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.008649 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.029099 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.022001 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010836 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.014563 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008768 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011737 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.006880 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012000 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.013800 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.010501 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007358 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007930 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.007079 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006878 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007580 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013206 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013669 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022658 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024191 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023230 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025785 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024694 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027656 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.025695 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029615 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.012780 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015229 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007279 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007346 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.014335 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016958 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008831 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010715 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007816 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010328 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006828 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010820 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.011857 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009606 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012294 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012351 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.013860 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011550 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014232 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | 0.006873 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.008012 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006967 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008396 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.007202 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.007682 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.009285 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006878 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007580 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013206 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013669 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022659 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024190 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023230 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025785 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024694 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027656 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.025695 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029615 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.012780 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015229 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007279 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007346 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.014335 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016958 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008831 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010715 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007816 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010328 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006828 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010820 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.011857 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009606 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012294 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012351 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.013860 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011550 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014232 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | 0.006873 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.008013 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006967 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008396 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.007202 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.007682 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.009285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.006824 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276198 7.515734 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.869926783565944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0067 % Double Excitation Contribution (+/-): 0.9973 % / 1.9960 % ||T1||/||T2|| : 5.6928 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 | | 0.745240 | | 1 1 | 3 2 | 59 | | -0.520622 | | 1 1 | 6 2 | 62 | | -0.215682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007769 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009611 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010999 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007682 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008724 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007042 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009911 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024169 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008106 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007156 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026668 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020047 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008047 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014564 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007551 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007041 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010506 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015851 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.017990 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013634 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010398 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007186 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.007809 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007113 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011812 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013546 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021227 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024552 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.020842 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.023468 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025074 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029085 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.022674 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.026600 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014999 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017529 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013726 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016310 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008506 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010338 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007780 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010153 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007627 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009262 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014035 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017096 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013517 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.015658 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017303 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.020720 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014811 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017798 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011154 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013085 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009499 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011397 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007243 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007187 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007150 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007204 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009207 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011812 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013546 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021227 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024552 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.020842 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.023468 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025074 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029085 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.022674 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.026600 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014999 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017529 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013726 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016310 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008506 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010338 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007780 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010153 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007627 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009262 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014035 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017096 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013517 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.015658 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017303 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.020720 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014811 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017798 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011154 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013085 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009499 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011397 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007243 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007187 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007150 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007204 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.006920 ******************************************************************************* -------------------------- 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= 0.396495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143242850 8.5531988866 2 0.3501052999 9.5268498290 3 0.3960318043 10.7765735872 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.831800644195283 @@ 2 2 -106.796019629347043 @@ 2 3 -106.750093124890853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4587 % Double Excitation Contribution : 7.5413 % ||T1||/||T2|| : 3.5015 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 | | 0.739629 | | 1 2 | 3 1 | 65 | | -0.502973 | | 1 2 | 6 1 | 68 | | -0.205362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064057 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.059461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3026 % Double Excitation Contribution : 7.6974 % ||T1||/||T2|| : 3.4629 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 | | 0.756592 | | 2 1 | 2 2 | 33 | | -0.510752 | | 2 1 | 3 2 | 34 | | -0.207563 | | 2 1 | 4 2 | 35 | | -0.195009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057541 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056588 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056576 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.055857 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.055956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 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 | | 0.797739 | | 1 2 | 4 1 | 66 | | -0.388077 | | 1 2 | 7 1 | 69 | | -0.219698 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.056903 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.061480 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.066171 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.055777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053518 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= 0.396032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314323 8.553175 2 0.350104 9.526820 3 0.396031 10.776544 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 -106.750094210433531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4587 % Double Excitation Contribution : 7.5413 % ||T1||/||T2|| : 3.5015 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 | | 0.739630 | | 1 2 | 3 1 | 65 | | -0.502973 | | 1 2 | 6 1 | 68 | | -0.205362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064057 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.059461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3026 % Double Excitation Contribution : 7.6974 % ||T1||/||T2|| : 3.4629 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 | | 0.756592 | | 2 1 | 2 2 | 33 | | -0.510752 | | 2 1 | 3 2 | 34 | | -0.207563 | | 2 1 | 4 2 | 35 | | -0.195009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057541 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056588 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056576 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.055857 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.055956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 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 | | 0.797739 | | 1 2 | 4 1 | 66 | | -0.388077 | | 1 2 | 7 1 | 69 | | -0.219698 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.056903 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.061480 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.066171 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.055777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053518 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= 0.350104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314323 8.553159 2 0.350135 9.527656 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.795989991221703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5527 % Double Excitation Contribution : 7.4473 % ||T1||/||T2|| : 3.5253 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 | | 0.740053 | | 1 2 | 3 1 | 65 | | -0.503202 | | 1 2 | 6 1 | 68 | | -0.205426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063592 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.059184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4109 % Double Excitation Contribution : 7.5891 % ||T1||/||T2|| : 3.4895 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 | | 0.757148 | | 2 1 | 2 2 | 33 | | -0.510948 | | 2 1 | 3 2 | 34 | | -0.207674 | | 2 1 | 4 2 | 35 | | -0.194989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056927 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056221 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055951 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.055485 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.055586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055097 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314323 8.553158 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.831802133958277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6212 % Double Excitation Contribution : 7.3788 % ||T1||/||T2|| : 3.5429 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 | | 0.740340 | | 1 2 | 3 1 | 65 | | -0.503370 | | 1 2 | 6 1 | 68 | | -0.205484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063251 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.058979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054328 ******************************************************************************* -------------------------- 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= 0.393849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3115693242 8.4782325884 2 0.3483590520 9.4793320059 3 0.3937319068 10.7139901908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.834555605043988 @@ 2 2 -106.797765877268347 @@ 2 3 -106.752393022462201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4397 % Double Excitation Contribution (+/-): 0.7106 % / 1.8497 % ||T1||/||T2|| : 6.1691 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 | | 0.745249 | | 1 2 | 3 1 | 65 | | -0.514843 | | 1 2 | 6 1 | 68 | | -0.211661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021073 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015757 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006714 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010691 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008117 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013562 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024790 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.025063 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030573 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029344 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019506 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007890 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019139 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011871 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010667 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007012 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013150 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008191 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007448 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007271 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008794 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013383 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.016166 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012781 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014822 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016483 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019578 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013872 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016449 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010576 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012377 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008839 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010690 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006591 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007272 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006840 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006765 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008801 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007707 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013687 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009033 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008892 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010127 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006936 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008331 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011438 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013028 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020504 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023479 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.020049 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022528 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024117 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027719 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021589 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024947 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014277 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016636 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012906 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015437 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007879 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009483 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007209 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008580 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006683 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007320 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.014061 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013927 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010506 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007678 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008621 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018879 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011841 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006996 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018736 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012250 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007204 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021711 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006438 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008896 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016524 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016485 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020967 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019410 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014062 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007187 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006587 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009542 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006870 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007432 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006752 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1574 % Double Excitation Contribution (+/-): 0.8989 % / 1.9437 % ||T1||/||T2|| : 5.8463 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 | | 0.762604 | | 2 1 | 2 2 | 33 | | -0.531901 | | 2 1 | 3 2 | 34 | | -0.221553 | | 2 1 | 4 2 | 35 | | -0.213255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013171 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014449 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024227 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.020034 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024749 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.023117 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028386 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.024497 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028235 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.013705 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016262 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014134 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016494 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008764 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010439 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007872 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010151 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013064 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013967 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022806 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024723 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022822 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024910 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025563 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028482 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024569 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028112 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013975 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016247 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013982 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016423 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008614 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010381 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007718 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010097 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007355 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015538 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009478 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015351 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012976 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019642 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015352 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018069 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010008 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012192 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009749 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011238 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006960 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007387 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006869 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009118 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009076 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.027076 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007824 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.007878 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.028202 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020856 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009338 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.014425 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008151 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007609 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007151 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007030 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008405 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009139 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015174 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016620 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014299 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015892 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017801 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019836 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015546 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018081 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010623 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.012099 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009486 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011152 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007085 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006987 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007515 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010872 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4594 % Double Excitation Contribution (+/-): 0.7218 % / 1.8188 % ||T1||/||T2|| : 6.1936 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 | | 0.204946 | | 1 2 | 2 1 | 64 | | 0.792061 | | 1 2 | 4 1 | 66 | | -0.410626 | | 1 2 | 7 1 | 69 | | -0.240946 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.032168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 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= 0.393732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311568 8.478204 2 0.348358 9.479300 3 0.393731 10.713963 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.752394032013385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4397 % Double Excitation Contribution (+/-): 0.7106 % / 1.8497 % ||T1||/||T2|| : 6.1691 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 | | 0.745249 | | 1 2 | 3 1 | 65 | | -0.514843 | | 1 2 | 6 1 | 68 | | -0.211661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021073 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015757 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006714 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010691 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008117 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013562 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024790 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.025063 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030573 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029344 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019506 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007890 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019139 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011871 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010667 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007012 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013150 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008191 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007448 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007271 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008794 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013383 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.016166 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012781 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014822 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016483 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019578 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013872 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016449 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010576 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012377 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008839 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010690 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006591 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007272 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006840 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006765 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008801 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007707 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013687 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009033 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008892 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010127 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006936 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008331 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011438 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013028 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020504 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023479 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.020049 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022528 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024117 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027719 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021589 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024947 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014277 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016636 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012906 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015437 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007879 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009483 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007209 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008580 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006683 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007320 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.014061 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013927 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010506 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007678 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008621 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018879 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011841 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006996 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018736 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012250 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007204 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021711 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006438 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008896 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016524 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016485 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020967 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019410 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014062 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007187 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006587 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009542 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006870 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007432 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006752 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1574 % Double Excitation Contribution (+/-): 0.8989 % / 1.9437 % ||T1||/||T2|| : 5.8463 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 | | 0.762604 | | 2 1 | 2 2 | 33 | | -0.531901 | | 2 1 | 3 2 | 34 | | -0.221553 | | 2 1 | 4 2 | 35 | | -0.213255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013171 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014449 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024227 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.020034 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024749 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.023117 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028386 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.024497 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028235 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.013705 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016262 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014134 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016494 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008764 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010439 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007872 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010151 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013064 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013967 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022806 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024723 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022822 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024910 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025563 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028482 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024569 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028112 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013975 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016247 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013982 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016423 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008614 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010381 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007718 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010097 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007355 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015538 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009478 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015351 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012976 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019642 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015352 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018069 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010008 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012192 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009749 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011238 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006960 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007387 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006869 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009118 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009076 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.027076 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007824 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.007878 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.028202 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020856 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009338 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.014425 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008151 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007609 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007151 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007030 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008405 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009139 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015174 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016620 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014299 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015892 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017801 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019836 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015546 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018081 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010623 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.012099 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009486 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011152 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007085 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006987 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007515 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010872 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4594 % Double Excitation Contribution (+/-): 0.7218 % / 1.8188 % ||T1||/||T2|| : 6.1936 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 | | 0.204945 | | 1 2 | 2 1 | 64 | | 0.792061 | | 1 2 | 4 1 | 66 | | -0.410626 | | 1 2 | 7 1 | 69 | | -0.240946 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.032168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 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= 0.348358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311541 8.477467 2 0.348367 9.479544 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.797758104314497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4755 % Double Excitation Contribution (+/-): 0.6986 % / 1.8259 % ||T1||/||T2|| : 6.2139 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 | | 0.745418 | | 1 2 | 3 1 | 65 | | -0.514927 | | 1 2 | 6 1 | 68 | | -0.211680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020915 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015697 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006691 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010667 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008132 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013388 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024520 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.024827 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030338 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029199 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019421 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007873 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019106 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011863 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010667 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007000 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013126 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008184 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007447 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007147 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008668 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013188 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015969 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012617 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014658 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016312 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019409 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013775 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016352 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010513 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012314 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008816 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010666 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006585 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007150 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006766 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006701 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008737 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007691 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013624 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.008992 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008863 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010111 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006942 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008345 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011232 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012827 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020188 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023170 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.019779 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022264 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023849 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027457 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021432 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024792 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014187 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016545 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012874 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015404 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007872 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009476 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007212 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008582 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006635 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007287 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013875 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013828 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010467 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007660 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008561 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018582 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011662 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006967 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018572 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012147 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007064 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021409 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006403 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008786 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016351 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016334 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020814 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019317 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014004 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007155 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006563 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009518 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006852 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007428 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006768 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2017 % Double Excitation Contribution (+/-): 0.8828 % / 1.9155 % ||T1||/||T2|| : 5.8937 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 | | 0.762877 | | 2 1 | 2 2 | 33 | | -0.531912 | | 2 1 | 3 2 | 34 | | -0.221672 | | 2 1 | 4 2 | 35 | | -0.213199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006966 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009819 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007902 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011116 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009041 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012926 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014211 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023860 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.019749 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024439 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022833 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028075 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.024307 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028046 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.013604 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016155 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014096 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016454 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008755 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010428 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007874 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010150 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012811 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013730 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022419 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024355 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022493 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024597 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025238 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028168 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024374 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027922 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013866 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016140 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013941 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016384 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008604 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010371 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007719 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010096 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017145 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018332 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013699 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010129 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007229 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007208 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015327 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009352 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015175 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012841 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019461 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015242 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017959 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009944 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012121 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009723 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011210 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006731 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007376 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006923 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007341 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006727 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008961 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008973 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.026738 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007768 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.007821 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.028011 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020786 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009316 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.014396 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008142 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007596 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007141 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007025 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008255 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009001 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014944 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016405 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014108 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015710 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017604 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019648 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015431 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017968 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010549 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.012027 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009458 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011124 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007076 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006983 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007490 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010893 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.006691 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311521 8.476930 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.834603489083889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5031 % Double Excitation Contribution (+/-): 0.6892 % / 1.8077 % ||T1||/||T2|| : 6.2490 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 | | 0.745518 | | 1 2 | 3 1 | 65 | | -0.514987 | | 1 2 | 6 1 | 68 | | -0.211705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020791 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015649 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006675 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010648 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008142 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013256 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024312 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.024646 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030155 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029087 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019354 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007858 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019079 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011855 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010666 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006991 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013108 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008178 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007445 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007047 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008570 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013032 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015818 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012486 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014532 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016176 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019278 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013698 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016277 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010462 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012264 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008797 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010647 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006579 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007056 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006708 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006649 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008688 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007678 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013575 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.008961 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008840 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010098 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006945 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008354 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011072 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012674 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019941 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022934 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.019569 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022063 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023638 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027255 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021307 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024671 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014111 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016472 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012845 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015376 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007863 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009467 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007210 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008581 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006598 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007262 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013728 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013750 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010438 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007646 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008515 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018353 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011521 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006944 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018445 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012067 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006953 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021174 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006377 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008702 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016218 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016220 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020696 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019246 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.013959 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007131 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006544 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009499 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006838 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007423 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006778 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.006321 ******************************************************************************* -------------------------- 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= 0.396495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143242850 8.5531988866 2 0.3501052999 9.5268498290 3 0.3960318043 10.7765735872 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.831800644195283 @@ 3 2 -106.796019629347043 @@ 3 3 -106.750093124890867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4587 % Double Excitation Contribution : 7.5413 % ||T1||/||T2|| : 3.5015 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 | | 0.739629 | | 1 3 | 3 1 | 81 | | -0.502973 | | 1 3 | 6 1 | 84 | | -0.205362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064057 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.059461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3026 % Double Excitation Contribution : 7.6974 % ||T1||/||T2|| : 3.4629 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 | | 0.756592 | | 3 1 | 2 2 | 33 | | -0.510752 | | 3 1 | 3 2 | 34 | | -0.207563 | | 3 1 | 4 2 | 35 | | -0.195009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056576 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.055857 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057541 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056588 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.055956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 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 | | 0.797739 | | 1 3 | 4 1 | 82 | | -0.388077 | | 1 3 | 7 1 | 85 | | -0.219698 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.055777 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.056903 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.061480 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.066171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053518 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= 0.396032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314323 8.553175 2 0.350104 9.526820 3 0.396031 10.776544 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 -106.750094210433531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4587 % Double Excitation Contribution : 7.5413 % ||T1||/||T2|| : 3.5015 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 | | 0.739630 | | 1 3 | 3 1 | 81 | | -0.502973 | | 1 3 | 6 1 | 84 | | -0.205362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064057 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.059461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3026 % Double Excitation Contribution : 7.6974 % ||T1||/||T2|| : 3.4629 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 | | 0.756592 | | 3 1 | 2 2 | 33 | | -0.510752 | | 3 1 | 3 2 | 34 | | -0.207563 | | 3 1 | 4 2 | 35 | | -0.195009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056576 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.055857 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057541 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056588 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.055956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 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 | | 0.797739 | | 1 3 | 4 1 | 82 | | -0.388077 | | 1 3 | 7 1 | 85 | | -0.219698 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.055777 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.056903 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.061480 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.066171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053518 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= 0.350104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314323 8.553159 2 0.350135 9.527656 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.795989991221703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5527 % Double Excitation Contribution : 7.4473 % ||T1||/||T2|| : 3.5253 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 | | 0.740053 | | 1 3 | 3 1 | 81 | | -0.503202 | | 1 3 | 6 1 | 84 | | -0.205426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063592 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.059184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4109 % Double Excitation Contribution : 7.5891 % ||T1||/||T2|| : 3.4895 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 | | 0.757148 | | 3 1 | 2 2 | 33 | | -0.510948 | | 3 1 | 3 2 | 34 | | -0.207674 | | 3 1 | 4 2 | 35 | | -0.194989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055951 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.055485 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056927 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056221 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.055586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055097 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314323 8.553158 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.831802133958291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6212 % Double Excitation Contribution : 7.3788 % ||T1||/||T2|| : 3.5429 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 | | 0.740340 | | 1 3 | 3 1 | 81 | | -0.503370 | | 1 3 | 6 1 | 84 | | -0.205484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063251 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.058979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054328 ******************************************************************************* -------------------------- 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= 0.393849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3115693242 8.4782325884 2 0.3483590520 9.4793320059 3 0.3937319068 10.7139901908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.834555605044002 @@ 3 2 -106.797765877268347 @@ 3 3 -106.752393022462215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4397 % Double Excitation Contribution (+/-): 0.7106 % / 1.8497 % ||T1||/||T2|| : 6.1691 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 | | 0.745249 | | 1 3 | 3 1 | 81 | | -0.514843 | | 1 3 | 6 1 | 84 | | -0.211661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008892 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010127 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006936 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013028 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023479 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022528 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027719 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024947 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016636 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015437 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009483 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008580 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013562 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024790 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.025063 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030573 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029344 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019506 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007890 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019139 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011871 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010667 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.014061 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013927 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010506 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007678 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014062 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013150 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008191 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007448 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007272 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006996 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008331 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006438 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018879 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011841 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007432 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007204 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021711 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021073 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015757 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006714 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010691 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008117 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006683 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007320 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007012 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008794 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.016166 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014822 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019578 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016449 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012377 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010690 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006591 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008896 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016524 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016485 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020967 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019410 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006840 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008801 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008621 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007187 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006587 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018736 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012250 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007707 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013687 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009033 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006752 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009542 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006870 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007432 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.020049 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021589 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013872 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012906 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008839 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011438 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007271 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012781 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014277 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010576 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007879 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007209 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020504 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013383 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024117 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016483 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1574 % Double Excitation Contribution (+/-): 0.8989 % / 1.9437 % ||T1||/||T2|| : 5.8463 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 | | 0.762604 | | 3 1 | 2 2 | 33 | | -0.531901 | | 3 1 | 3 2 | 34 | | -0.221553 | | 3 1 | 4 2 | 35 | | -0.213255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013967 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024723 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024910 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028482 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028112 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016247 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016423 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010381 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010097 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013171 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014449 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024227 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.020034 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024749 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.023117 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028386 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024497 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028235 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013705 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016262 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014134 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016494 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008764 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010439 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007872 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010151 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009139 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016620 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015892 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019836 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018081 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012099 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011152 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007387 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006960 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007085 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006987 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006869 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009118 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009076 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.027076 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007824 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.007878 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.028202 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020856 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009338 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.014425 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008151 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010872 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007609 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007355 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015538 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009478 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015351 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012976 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019642 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015352 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018069 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010008 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.012192 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009749 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011238 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007151 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007030 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007432 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007515 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.024569 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013975 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013982 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008614 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007718 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008405 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015174 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014299 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017801 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015546 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010623 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009486 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013064 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022806 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022822 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4594 % Double Excitation Contribution (+/-): 0.7218 % / 1.8188 % ||T1||/||T2|| : 6.1936 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 | | 0.204946 | | 1 3 | 2 1 | 80 | | 0.792061 | | 1 3 | 4 1 | 82 | | -0.410626 | | 1 3 | 7 1 | 85 | | -0.240946 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.032168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 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= 0.393732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311568 8.478204 2 0.348358 9.479300 3 0.393731 10.713963 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.752394032013399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4397 % Double Excitation Contribution (+/-): 0.7106 % / 1.8497 % ||T1||/||T2|| : 6.1691 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 | | 0.745249 | | 1 3 | 3 1 | 81 | | -0.514843 | | 1 3 | 6 1 | 84 | | -0.211661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008892 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010127 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006936 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013028 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023479 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022528 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027719 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024947 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016636 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015437 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009483 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008580 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013562 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024790 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.025063 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030573 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029344 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019506 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007890 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019139 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011871 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010667 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.014061 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013927 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010506 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007678 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014062 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013150 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008191 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007448 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007272 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006996 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008331 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006438 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018879 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011841 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007432 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007204 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021711 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021073 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015757 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006714 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010691 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008117 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006683 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007320 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007012 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008794 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.016166 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014822 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019578 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016449 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012377 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010690 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006591 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008896 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016524 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016485 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020967 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019410 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006840 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008801 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008621 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007187 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006587 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018736 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012250 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007707 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013687 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009033 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006752 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009542 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006870 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007432 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.020049 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021589 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013872 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012906 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008839 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011438 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007271 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012781 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014277 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010576 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007879 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007209 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020504 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013383 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024117 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016483 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1574 % Double Excitation Contribution (+/-): 0.8989 % / 1.9437 % ||T1||/||T2|| : 5.8463 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 | | 0.762604 | | 3 1 | 2 2 | 33 | | -0.531901 | | 3 1 | 3 2 | 34 | | -0.221553 | | 3 1 | 4 2 | 35 | | -0.213255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013967 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024723 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024910 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028482 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028112 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016247 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016423 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010381 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010097 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013171 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014449 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024227 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.020034 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024749 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.023117 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028386 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024497 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028235 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013705 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016262 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014134 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016494 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008764 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010439 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007872 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010151 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009139 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016620 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015892 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019836 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018081 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012099 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011152 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007387 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006960 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007085 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006987 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006869 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009118 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009076 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.027076 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007824 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.007878 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.028202 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020856 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009338 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.014425 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008151 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010872 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007609 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007355 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015538 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009478 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015351 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012976 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019642 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015352 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018069 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010008 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.012192 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009749 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011238 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007151 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007030 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007432 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007515 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.024569 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013975 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013982 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008614 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007718 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008405 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015174 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014299 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017801 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015546 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010623 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009486 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013064 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022806 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022822 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4594 % Double Excitation Contribution (+/-): 0.7218 % / 1.8188 % ||T1||/||T2|| : 6.1936 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 | | 0.204945 | | 1 3 | 2 1 | 80 | | 0.792061 | | 1 3 | 4 1 | 82 | | -0.410626 | | 1 3 | 7 1 | 85 | | -0.240946 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.032168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 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= 0.348358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311541 8.477467 2 0.348367 9.479544 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.797758104314497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4755 % Double Excitation Contribution (+/-): 0.6986 % / 1.8259 % ||T1||/||T2|| : 6.2139 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 | | 0.745418 | | 1 3 | 3 1 | 81 | | -0.514927 | | 1 3 | 6 1 | 84 | | -0.211680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008863 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010111 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006942 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012827 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023170 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022264 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027457 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024792 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016545 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015404 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009476 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008582 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013388 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024520 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.024827 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030338 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029199 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019421 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007873 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019106 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011863 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010667 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013875 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013828 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010467 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007660 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014004 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013126 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008184 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007447 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007150 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006967 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008345 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006403 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018582 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011662 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007428 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007064 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021409 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020915 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015697 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006691 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010667 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008132 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006635 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007287 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007000 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008668 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015969 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014658 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019409 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016352 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012314 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010666 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006585 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008786 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016351 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016334 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020814 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019317 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006766 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008737 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008561 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007155 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006563 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018572 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012147 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007691 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013624 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.008992 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006768 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009518 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006852 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007428 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.019779 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021432 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013775 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012874 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008816 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011232 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007147 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012617 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014187 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010513 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007872 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007212 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020188 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013188 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023849 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016312 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2017 % Double Excitation Contribution (+/-): 0.8828 % / 1.9155 % ||T1||/||T2|| : 5.8937 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 | | 0.762877 | | 3 1 | 2 2 | 33 | | -0.531912 | | 3 1 | 3 2 | 34 | | -0.221672 | | 3 1 | 4 2 | 35 | | -0.213199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006966 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009819 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007902 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011116 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009041 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013730 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024355 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024597 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028168 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027922 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016140 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016384 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010371 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010096 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012926 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014211 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023860 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.019749 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024439 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022833 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028075 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024307 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028046 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013604 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016155 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014096 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016454 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008755 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010428 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007874 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010150 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017145 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018332 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013699 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010129 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007229 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009001 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016405 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015710 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019648 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017968 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012027 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011124 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006731 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007376 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007341 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006923 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007076 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006983 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006727 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008961 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008973 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.026738 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007768 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.007821 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.028011 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020786 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009316 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.014396 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008142 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010893 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007596 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007208 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015327 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009352 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015175 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012841 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019461 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015242 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017959 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009944 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.012121 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009723 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011210 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007141 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007025 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007403 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007490 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.024374 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013866 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013941 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008604 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007719 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008255 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014944 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014108 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017604 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015431 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010549 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009458 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012811 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022419 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022493 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.006691 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311521 8.476930 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.834603489083904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5031 % Double Excitation Contribution (+/-): 0.6892 % / 1.8077 % ||T1||/||T2|| : 6.2490 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 | | 0.745518 | | 1 3 | 3 1 | 81 | | -0.514987 | | 1 3 | 6 1 | 84 | | -0.211705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008840 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010098 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006945 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012674 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022934 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022063 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027255 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024671 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016472 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015376 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009467 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008581 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013256 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024312 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.024646 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030155 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029087 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019354 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007858 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019079 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011855 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010666 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013728 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013750 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010438 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007646 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.013959 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013108 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008178 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007445 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007056 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006944 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008354 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006377 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018353 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011521 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007423 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006953 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021174 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020791 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015649 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006675 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010648 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008142 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006598 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007262 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006991 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008570 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015818 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014532 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019278 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016277 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012264 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010647 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006579 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008702 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016218 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016220 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020696 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019246 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006708 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008688 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008515 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007131 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006544 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018445 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012067 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007678 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013575 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.008961 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006778 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009499 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006838 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007423 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.019569 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021307 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013698 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012845 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008797 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011072 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007047 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012486 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014111 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010462 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007863 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007210 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019941 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013032 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023638 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016176 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.006321 ******************************************************************************* -------------------------- 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= 0.456978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3842114203 10.4549245769 2 0.3856658854 10.4945025852 3 0.4561428323 12.4122778655 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.761913508884717 @@ 4 2 -106.760459043797098 @@ 4 3 -106.689982096886169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7401 % Double Excitation Contribution : 7.2599 % ||T1||/||T2|| : 3.5741 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 | | 0.536295 | | 2 3 | 2 1 | 65 | | -0.362874 | | 3 2 | 1 1 | 33 | | 0.536294 | | 3 2 | 2 1 | 34 | | -0.362874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012681 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011558 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014471 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011958 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014348 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024908 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024071 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029879 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011419 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011104 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014339 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020803 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036754 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037540 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043613 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043574 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026279 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012719 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027320 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016872 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014957 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012337 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027768 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018876 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018150 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011238 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014339 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023473 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021582 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026871 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011179 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.032602 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.031107 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023074 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019811 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033802 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033855 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038323 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037377 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021638 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021972 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013466 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012029 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019622 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019267 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014426 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023564 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016235 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014722 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011179 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032602 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020803 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036754 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037540 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043613 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043574 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026279 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012719 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027320 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016872 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014957 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012337 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019622 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019267 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014426 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024908 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024071 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029879 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027768 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018876 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018150 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011238 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031107 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023074 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011558 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014471 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011958 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014339 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012681 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014339 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019811 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033802 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033855 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038323 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037378 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021638 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021972 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013466 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012029 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023473 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021582 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026871 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023564 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016235 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014722 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014348 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011419 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.010778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9222 % Double Excitation Contribution : 7.0778 % ||T1||/||T2|| : 3.6234 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 | | 0.539437 | | 2 3 | 2 1 | 65 | | -0.360570 | | 3 2 | 1 1 | 33 | | -0.539437 | | 3 2 | 2 1 | 34 | | 0.360570 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010811 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010811 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010811 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010811 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012728 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.011623 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014546 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012016 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011800 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023025 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022970 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028932 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010819 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014406 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019842 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036155 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037344 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043465 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.043635 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026271 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.012788 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027374 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016902 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014982 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012373 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.027165 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018492 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017839 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011044 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014057 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023025 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.021310 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026519 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.011247 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032800 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.031287 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023199 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019842 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033898 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.033996 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038508 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.037610 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021776 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022123 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013562 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012126 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019474 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019117 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014308 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023428 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016136 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014668 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011247 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032800 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019842 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036155 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037344 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043465 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043635 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026271 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012788 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027374 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016902 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014982 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012373 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019474 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019117 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014308 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023025 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022970 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028932 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027165 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018492 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017839 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011044 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031287 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023199 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011623 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014546 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012016 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014057 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012728 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014406 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019842 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033898 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033996 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038508 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037610 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021776 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022123 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013562 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012126 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023025 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021310 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026519 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023428 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016136 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014668 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011800 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.192792 Printed all double excitations greater than 0.010642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5146 % Double Excitation Contribution : 7.4854 % ||T1||/||T2|| : 3.5156 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 | | 0.317915 | | 2 3 | 2 1 | 65 | | 0.412049 | | 3 2 | 1 1 | 33 | | 0.317915 | | 3 2 | 2 1 | 34 | | 0.412050 | | 4 1 | 1 2 | 17 | | 0.558915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | 0.013146 | | 4 1 1 1 | 10 31 2 1 | 26 31 | 20802 | -0.013083 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.039167 | | 4 1 1 1 | 13 31 2 1 | 29 31 | 20805 | -0.011383 | | 4 1 1 1 | 14 31 2 1 | 30 31 | 20806 | -0.011416 | | 4 1 1 1 | 14 32 1 1 | 14 32 | 20884 | -0.020237 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.035936 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | 0.036300 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.041792 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.041530 | | 4 1 1 1 | 5 32 2 1 | 21 32 | 20891 | -0.024060 | | 4 1 1 1 | 7 32 2 1 | 23 32 | 20893 | 0.024445 | | 4 1 1 1 | 10 32 2 1 | 26 32 | 20896 | -0.015529 | | 4 1 1 1 | 12 32 2 1 | 28 32 | 20898 | 0.015138 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010951 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014375 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.028460 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027590 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.033811 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014007 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011229 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012242 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.041041 | | 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.030390 | | 3 1 2 1 | 6 31 1 1 | 38 31 | 20814 | 0.013601 | | 3 1 2 1 | 9 31 1 1 | 41 31 | 20817 | -0.021175 | | 3 1 2 1 | 12 31 1 1 | 44 31 | 20820 | 0.011996 | | 3 1 2 1 | 18 31 1 1 | 50 31 | 20826 | -0.016032 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012663 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021356 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023205 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025342 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026941 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.014797 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.016428 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032468 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020838 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.020892 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012912 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011469 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012465 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.026734 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024329 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.030138 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013166 | | 2 1 3 1 | 3 30 1 1 | 66 30 | 20748 | -0.014502 | | 2 1 3 1 | 9 30 1 1 | 72 30 | 20754 | 0.016430 | | 2 1 3 1 | 19 30 1 1 | 82 30 | 20764 | 0.013378 | | 2 1 3 1 | 14 31 1 1 | 77 31 | 20853 | -0.020237 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.035936 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | 0.036300 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.041792 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.041530 | | 2 1 3 1 | 21 31 1 1 | 84 31 | 20860 | -0.024060 | | 2 1 3 1 | 23 31 1 1 | 86 31 | 20862 | 0.024445 | | 2 1 3 1 | 26 31 1 1 | 89 31 | 20865 | -0.015529 | | 2 1 3 1 | 28 31 1 1 | 91 31 | 20867 | 0.015138 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020924 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.019627 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014525 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012104 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018859 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021108 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021613 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023231 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011647 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013104 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023698 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023024 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.017215 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011311 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027486 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017604 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.016849 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012058 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020924 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012663 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021356 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023205 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025342 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026941 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014797 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.016428 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023698 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023024 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.017215 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011311 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.028460 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027590 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.033811 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032468 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020838 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.020891 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012912 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011469 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.019627 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014525 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010951 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012465 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012241 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013166 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012104 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018859 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021108 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021613 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023231 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011647 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013104 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.026734 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024329 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.030138 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027486 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017604 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.016849 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014375 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012058 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014007 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.010944 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= 0.456143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384210 10.454885 2 0.385664 10.494460 3 0.456141 12.412221 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.689984189898709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7401 % Double Excitation Contribution : 7.2599 % ||T1||/||T2|| : 3.5741 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 | | 0.536296 | | 2 3 | 2 1 | 65 | | -0.362873 | | 3 2 | 1 1 | 33 | | 0.536295 | | 3 2 | 2 1 | 34 | | -0.362873 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012681 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011558 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014471 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011958 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014348 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024908 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024071 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029879 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011419 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011104 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014339 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020803 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036754 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037540 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043613 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043574 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026279 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012719 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027320 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016872 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014957 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012337 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027768 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018876 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018150 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011237 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014339 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023473 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021582 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026871 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011179 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.032602 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.031107 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023074 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019811 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033802 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033855 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038323 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037378 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021638 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021972 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013466 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012029 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019622 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019267 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014426 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023564 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016235 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014722 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011179 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032602 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020803 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036754 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037540 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043613 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043574 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026279 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012720 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027320 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016872 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014957 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012337 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019622 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019267 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014426 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024908 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024071 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029879 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027768 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018876 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018150 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011237 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031107 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023074 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011558 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014471 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011958 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014339 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012681 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014339 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019811 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033802 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033856 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038323 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037378 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021638 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021973 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013466 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012029 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023473 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021582 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026871 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023564 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016235 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014722 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014348 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011419 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.010778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9222 % Double Excitation Contribution : 7.0778 % ||T1||/||T2|| : 3.6234 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 | | 0.539437 | | 2 3 | 2 1 | 65 | | -0.360570 | | 3 2 | 1 1 | 33 | | -0.539437 | | 3 2 | 2 1 | 34 | | 0.360570 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010811 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010811 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010811 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010811 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012728 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.011623 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014546 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012016 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011800 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023025 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022970 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028932 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010819 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014406 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019842 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036155 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037344 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043465 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.043635 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026271 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.012788 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027374 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016902 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014982 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012373 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.027165 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018492 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017839 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011044 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014057 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023025 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.021310 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026519 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.011247 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032800 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.031287 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023199 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019842 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033898 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.033996 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038508 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.037610 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021776 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022123 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013562 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012126 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019474 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019117 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014308 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023428 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016136 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014668 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011247 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032800 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019842 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036155 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037344 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043465 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043635 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026271 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012788 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027374 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016902 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014982 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012373 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019474 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019117 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014308 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023025 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022970 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028932 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027165 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018492 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017839 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011044 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031287 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023199 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011623 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014546 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012016 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014057 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012728 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014406 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019842 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033898 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033996 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038508 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037610 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021776 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022123 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013562 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012126 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023025 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021310 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026519 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023428 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016136 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014668 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011800 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.192792 Printed all double excitations greater than 0.010642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5146 % Double Excitation Contribution : 7.4854 % ||T1||/||T2|| : 3.5156 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 | | 0.317912 | | 2 3 | 2 1 | 65 | | 0.412051 | | 3 2 | 1 1 | 33 | | 0.317913 | | 3 2 | 2 1 | 34 | | 0.412052 | | 4 1 | 1 2 | 17 | | 0.558915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | 0.013146 | | 4 1 1 1 | 10 31 2 1 | 26 31 | 20802 | -0.013083 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.039167 | | 4 1 1 1 | 13 31 2 1 | 29 31 | 20805 | -0.011383 | | 4 1 1 1 | 14 31 2 1 | 30 31 | 20806 | -0.011416 | | 4 1 1 1 | 14 32 1 1 | 14 32 | 20884 | -0.020237 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.035936 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | 0.036300 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.041792 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.041530 | | 4 1 1 1 | 5 32 2 1 | 21 32 | 20891 | -0.024060 | | 4 1 1 1 | 7 32 2 1 | 23 32 | 20893 | 0.024445 | | 4 1 1 1 | 10 32 2 1 | 26 32 | 20896 | -0.015529 | | 4 1 1 1 | 12 32 2 1 | 28 32 | 20898 | 0.015138 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010951 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014375 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.028460 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027590 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.033811 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014007 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011229 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012242 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.041041 | | 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.030390 | | 3 1 2 1 | 6 31 1 1 | 38 31 | 20814 | 0.013601 | | 3 1 2 1 | 9 31 1 1 | 41 31 | 20817 | -0.021175 | | 3 1 2 1 | 12 31 1 1 | 44 31 | 20820 | 0.011996 | | 3 1 2 1 | 18 31 1 1 | 50 31 | 20826 | -0.016032 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012663 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021356 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023205 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025342 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026941 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.014797 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.016428 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032469 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020839 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.020892 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012912 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011469 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012465 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.026734 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024329 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.030138 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013166 | | 2 1 3 1 | 3 30 1 1 | 66 30 | 20748 | -0.014502 | | 2 1 3 1 | 9 30 1 1 | 72 30 | 20754 | 0.016430 | | 2 1 3 1 | 19 30 1 1 | 82 30 | 20764 | 0.013378 | | 2 1 3 1 | 14 31 1 1 | 77 31 | 20853 | -0.020237 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.035936 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | 0.036300 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.041792 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.041530 | | 2 1 3 1 | 21 31 1 1 | 84 31 | 20860 | -0.024060 | | 2 1 3 1 | 23 31 1 1 | 86 31 | 20862 | 0.024445 | | 2 1 3 1 | 26 31 1 1 | 89 31 | 20865 | -0.015529 | | 2 1 3 1 | 28 31 1 1 | 91 31 | 20867 | 0.015138 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020924 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.019627 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014525 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012104 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018859 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021108 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021613 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023231 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011647 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013104 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023698 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023024 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.017215 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011311 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027486 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017604 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.016849 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012058 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020924 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012663 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021356 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023205 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025342 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026941 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014797 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.016428 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023698 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023024 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.017215 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011311 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.028460 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027590 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.033811 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032468 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020838 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.020892 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012912 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011469 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.019627 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014525 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010951 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012465 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012242 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013166 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012104 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018859 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021108 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021612 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023231 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011647 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013104 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.026734 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024329 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.030138 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027486 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017604 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.016849 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014375 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012058 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014007 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.010944 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= 0.385664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384195 10.454472 2 0.385642 10.493851 Converged root to diff. 0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.760483004236235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8697 % Double Excitation Contribution : 7.1303 % ||T1||/||T2|| : 3.6090 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 | | 0.536791 | | 2 3 | 2 1 | 65 | | -0.363041 | | 3 2 | 1 1 | 33 | | 0.536790 | | 3 2 | 2 1 | 34 | | -0.363041 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010726 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010726 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012625 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011501 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014429 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011992 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014183 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024611 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023792 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029601 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011364 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011050 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014311 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020454 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036189 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037032 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043123 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043268 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026115 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012676 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027259 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016859 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014963 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012370 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027592 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018772 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018108 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011225 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014151 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023144 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021277 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026570 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.010859 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.031919 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030755 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.022941 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019415 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033164 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033289 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037778 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037039 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021458 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021906 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013450 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012033 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019244 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019068 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014348 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023377 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016120 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014678 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010859 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031919 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020454 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036189 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037032 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043123 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043268 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026115 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012676 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027259 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016859 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014963 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012370 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019244 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019068 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014348 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024611 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023792 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029601 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027592 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018772 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018108 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011225 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030755 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022941 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011501 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014429 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011992 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014151 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012625 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014311 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019415 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033164 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033289 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037778 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037039 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021458 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021906 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013450 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012033 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023144 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021277 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026570 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023377 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016120 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014678 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014183 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011364 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192738 Printed all double excitations greater than 0.010681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0542 % Double Excitation Contribution : 6.9458 % ||T1||/||T2|| : 3.6602 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 | | 0.539935 | | 2 3 | 2 1 | 65 | | -0.360721 | | 3 2 | 1 1 | 33 | | -0.539935 | | 3 2 | 2 1 | 34 | | 0.360721 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010805 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010805 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010805 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010805 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012671 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.011568 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014504 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012053 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011554 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.022683 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022679 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028643 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010771 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014377 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019436 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035555 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.036823 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042966 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.043325 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026107 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.012744 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027313 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016891 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014990 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012407 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026988 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018384 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017796 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011031 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.013860 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.022683 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020999 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026210 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.010925 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032111 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.030931 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023067 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019436 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033248 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.033420 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037955 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.037266 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021596 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022056 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013548 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012132 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019100 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018919 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014231 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023237 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016019 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014622 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010925 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032111 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019436 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035555 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036823 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042966 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043325 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026107 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012744 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027313 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016891 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014990 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012407 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019100 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.018919 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014231 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022683 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022679 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028643 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026988 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018384 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017796 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011031 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030931 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023067 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011568 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014504 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012053 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013860 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012671 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014377 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019436 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033248 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033420 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037955 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037266 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021596 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022056 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013548 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012132 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022683 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020999 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026210 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023237 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016019 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014622 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011554 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.192929 Printed all double excitations greater than 0.010542 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384192 10.454400 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.761932772352921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8697 % Double Excitation Contribution : 7.1303 % ||T1||/||T2|| : 3.6090 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 | | 0.536791 | | 2 3 | 2 1 | 65 | | -0.363041 | | 3 2 | 1 1 | 33 | | 0.536790 | | 3 2 | 2 1 | 34 | | -0.363041 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010726 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010726 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012625 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011501 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014429 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011992 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014183 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024611 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023792 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029601 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011364 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011050 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014311 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020454 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036189 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037032 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043123 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043268 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026115 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012676 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027259 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016859 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014963 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012370 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027592 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018772 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018108 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011225 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014151 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023144 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021277 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026570 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.010859 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.031919 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030755 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.022941 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019415 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033164 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033289 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037778 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037039 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021458 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021906 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013450 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012033 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019244 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019068 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014348 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023377 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016120 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014678 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010859 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031919 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020454 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036189 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037032 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043123 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043268 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026115 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012676 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027259 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016859 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014963 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012370 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019244 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019068 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014348 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024611 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023792 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029601 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027592 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018772 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018108 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011225 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030755 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022941 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011501 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014429 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011992 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014151 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012625 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014311 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019415 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033164 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033289 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037778 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037039 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021458 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021906 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013450 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012033 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023144 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021277 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026570 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023377 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016120 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014678 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014183 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011364 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192738 Printed all double excitations greater than 0.010681 ******************************************************************************* -------------------------- 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= 0.455199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811200913 10.3708052352 2 0.3853068754 10.4847334266 3 0.4548607631 12.3773909871 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.765004837902396 @@ 4 2 -106.760818053779673 @@ 4 3 -106.691264166116483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6355 % Double Excitation Contribution (+/-): 0.5987 % / 1.7658 % ||T1||/||T2|| : 6.4259 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 | | 0.534129 | | 2 3 | 2 1 | 65 | | -0.381069 | | 3 2 | 1 1 | 33 | | 0.534138 | | 3 2 | 2 1 | 34 | | -0.381079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006290 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006402 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007206 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006160 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011987 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012075 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015146 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007125 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009752 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017796 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018405 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021463 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021582 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.013028 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006331 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013583 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008399 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007457 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014396 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009763 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009491 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010471 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006248 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010354 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008692 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013255 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014862 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016169 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013878 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015449 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010034 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011467 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008706 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009381 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015928 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013125 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016367 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015140 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018652 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016059 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018407 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008917 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010654 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009182 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010877 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006677 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009330 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010235 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008967 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010084 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006534 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007563 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010164 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012010 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006679 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008265 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006427 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007607 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014862 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016169 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009752 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017796 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018404 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021463 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021582 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013028 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006331 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013583 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008399 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007457 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009330 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010235 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008966 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010083 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006534 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007563 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011986 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012075 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015145 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014396 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009763 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009491 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013878 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015449 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010034 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011467 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006402 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007206 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009381 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013125 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006248 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015140 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008691 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009182 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006426 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006290 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007125 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008706 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015927 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016367 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018651 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018407 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010653 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010877 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006677 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010470 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010353 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013254 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012010 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008264 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007607 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006160 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016059 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010163 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008917 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.006151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5188 % Double Excitation Contribution (+/-): 0.6331 % / 1.8481 % ||T1||/||T2|| : 6.2692 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 | | 0.551016 | | 2 3 | 2 1 | 65 | | -0.370424 | | 3 2 | 1 1 | 33 | | -0.551027 | | 3 2 | 2 1 | 34 | | 0.370432 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006512 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006602 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007432 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007244 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012597 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012261 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015187 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007360 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010654 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018843 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019270 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022397 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022410 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013519 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.006555 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014064 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008689 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007709 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006355 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.014225 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009657 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009318 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010390 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006387 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010171 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008917 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013062 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015393 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016745 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014352 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015977 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010371 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011848 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009066 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010095 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016559 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013939 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016999 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016033 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019312 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016950 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.019033 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009387 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010974 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009651 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011202 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006866 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009091 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009989 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008722 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009825 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006358 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007357 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010323 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011683 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006854 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008066 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006524 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007366 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015393 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016745 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010654 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018842 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019270 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022397 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022410 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013519 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006555 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014064 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008689 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007709 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006355 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009091 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009988 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008722 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009824 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006358 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007357 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012596 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012260 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015187 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014225 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009658 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009318 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014351 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015976 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010371 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011847 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006602 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007431 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010095 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013939 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006387 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016033 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008917 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009651 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006524 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006512 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007359 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009066 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016559 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016999 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019312 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019033 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010974 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011201 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006866 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010390 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010171 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013062 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011682 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008066 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007366 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007245 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016949 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010323 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009387 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.006301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3544 % Double Excitation Contribution (+/-): 0.7688 % / 1.8768 % ||T1||/||T2|| : 6.0662 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 | | 0.402600 | | 2 3 | 2 1 | 65 | | 0.478730 | | 2 3 | 4 1 | 67 | | 0.202777 | | 3 2 | 1 1 | 33 | | 0.403199 | | 3 2 | 2 1 | 34 | | 0.479472 | | 3 2 | 4 1 | 36 | | 0.203087 | | 4 1 | 1 2 | 17 | | 0.306348 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | -0.008862 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | -0.008917 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | -0.010153 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.009849 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | -0.008862 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | -0.008917 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | -0.010152 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.009849 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.010688 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | -0.009910 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | -0.009983 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.011443 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.011401 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.006569 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | -0.006685 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009185 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.015255 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016047 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018973 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007544 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006827 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.011228 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | 0.008327 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007658 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014151 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014687 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016420 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017098 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009511 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010440 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018785 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011915 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.012092 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007500 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006689 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008860 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.013271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.013437 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014162 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010094 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016432 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | -0.009910 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | -0.009983 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.011443 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.011401 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.006569 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | -0.006685 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012084 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013254 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011126 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012438 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008181 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009187 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006910 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.019168 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013102 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012050 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013338 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015355 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014309 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013330 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014782 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006765 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007604 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007085 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008366 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.012827 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013714 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.012026 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.013313 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008553 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009998 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.006552 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.013800 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.015802 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007784 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009914 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008109 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.009683 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012065 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013234 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007645 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014131 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014666 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016395 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017070 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009496 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010424 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.012807 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013692 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.012007 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013292 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008540 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009982 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.006542 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.015229 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016021 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018942 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018755 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011896 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.012073 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007487 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006678 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011108 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012418 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008169 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009173 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.019138 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008846 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012032 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.013416 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015332 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010078 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007074 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008096 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006900 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013082 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013318 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014287 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014759 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007593 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008353 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.013249 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014139 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016405 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.015777 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009898 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.009668 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009172 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007532 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006815 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013309 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.013777 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006755 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.006506 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= 0.454861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381117 10.370730 2 0.385304 10.484657 3 0.454858 12.377307 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.691267255940787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6355 % Double Excitation Contribution (+/-): 0.5987 % / 1.7658 % ||T1||/||T2|| : 6.4259 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 | | 0.534131 | | 2 3 | 2 1 | 65 | | -0.381067 | | 3 2 | 1 1 | 33 | | 0.534140 | | 3 2 | 2 1 | 34 | | -0.381077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006290 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006402 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007206 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006160 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011987 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012075 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015146 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007125 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009752 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017796 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018405 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021463 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021582 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.013028 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006331 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013583 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008399 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007457 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014396 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009763 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009491 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010471 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006248 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010354 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008692 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013255 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014862 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016169 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013878 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015449 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010034 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011467 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008706 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009381 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015928 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013125 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016367 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015141 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018652 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016059 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018407 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008917 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010654 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009182 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010877 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006677 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009330 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010235 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008967 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010084 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006534 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007563 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010164 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012010 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006679 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008265 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006427 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007607 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014862 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016169 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009752 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017796 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018404 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021463 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021582 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013028 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006331 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013583 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008399 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007457 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009330 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010234 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008966 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010083 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006534 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007563 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011986 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012075 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015145 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014395 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009763 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009491 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013878 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015449 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010034 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011467 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006402 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007206 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009381 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013125 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006248 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015140 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008691 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009182 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006426 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006290 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007125 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008706 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015927 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016367 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018651 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018407 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010654 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010877 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006677 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010470 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010353 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013254 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012010 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008264 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007607 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006160 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016059 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010163 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008917 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.006151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5188 % Double Excitation Contribution (+/-): 0.6331 % / 1.8481 % ||T1||/||T2|| : 6.2692 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 | | 0.551016 | | 2 3 | 2 1 | 65 | | -0.370424 | | 3 2 | 1 1 | 33 | | -0.551027 | | 3 2 | 2 1 | 34 | | 0.370432 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006512 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006602 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007432 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007244 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012597 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012261 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015187 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007360 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010654 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018843 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019270 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022397 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022410 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013519 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.006555 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014064 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008689 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007709 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006355 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.014225 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009657 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009318 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010390 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006387 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010171 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008917 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013062 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015393 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016745 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014352 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015977 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010371 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011848 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009066 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010095 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016559 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013939 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016999 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016033 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019312 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016950 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.019033 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009387 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010974 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009651 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011202 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006866 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009091 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009989 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008722 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009825 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006358 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007357 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010323 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011683 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006854 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008066 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006524 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007366 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015393 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016745 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010654 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018842 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019270 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022397 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022410 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013519 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006555 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014064 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008689 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007709 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006355 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009091 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009988 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008722 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009824 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006358 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007357 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012596 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012260 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015187 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014225 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009658 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009318 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014351 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015976 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010371 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011847 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006602 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007431 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010095 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013939 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006387 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016033 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008917 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009651 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006524 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006512 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007359 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009066 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016559 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016999 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019312 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019033 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010974 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011201 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006866 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010390 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010171 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013062 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011682 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008066 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007366 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007245 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016949 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010323 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009387 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.006301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3544 % Double Excitation Contribution (+/-): 0.7688 % / 1.8768 % ||T1||/||T2|| : 6.0662 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 | | 0.402596 | | 2 3 | 2 1 | 65 | | 0.478733 | | 2 3 | 4 1 | 67 | | 0.202778 | | 3 2 | 1 1 | 33 | | 0.403196 | | 3 2 | 2 1 | 34 | | 0.479474 | | 3 2 | 4 1 | 36 | | 0.203088 | | 4 1 | 1 2 | 17 | | 0.306349 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | -0.008862 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | -0.008917 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | -0.010153 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.009849 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | -0.008862 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | -0.008917 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | -0.010152 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.009849 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.010688 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | -0.009910 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | -0.009983 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.011443 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.011401 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.006569 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | -0.006685 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009185 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.015255 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016047 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018973 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007544 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006827 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.011228 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | 0.008327 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007658 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014151 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014687 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016419 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017098 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009511 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010440 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018785 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011915 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.012092 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007500 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006689 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008860 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.013271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.013437 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014162 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010094 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016432 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | -0.009910 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | -0.009983 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.011443 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.011401 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.006569 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | -0.006685 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012084 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013254 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011126 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012438 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008181 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009187 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006910 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.019168 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013102 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012050 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013338 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015355 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014309 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013329 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014782 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006765 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007604 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007085 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008366 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.012827 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013714 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.012026 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.013313 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008553 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009998 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.006552 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.013800 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.015802 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007784 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009914 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008109 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.009684 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012065 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013234 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007645 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014131 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014666 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016395 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017070 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009495 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010424 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.012807 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013692 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.012007 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013292 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008540 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009982 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.006542 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.015230 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016021 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018942 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018756 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011896 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.012073 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007488 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006679 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011108 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012418 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008168 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009173 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.019138 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008846 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012032 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.013416 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015332 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010078 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007074 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008096 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006900 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013082 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013318 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014287 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014759 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007593 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008353 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.013249 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014139 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016405 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.015777 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009898 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.009668 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009172 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007532 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006815 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013309 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.013777 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006755 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.006506 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= 0.385304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381070 10.369439 2 0.385278 10.483948 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.760846921368056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6833 % Double Excitation Contribution (+/-): 0.5846 % / 1.7320 % ||T1||/||T2|| : 6.4935 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 | | 0.534341 | | 2 3 | 2 1 | 65 | | -0.381121 | | 3 2 | 1 1 | 33 | | 0.534330 | | 3 2 | 2 1 | 34 | | -0.381117 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006261 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006378 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007183 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011804 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011920 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014991 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007109 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009551 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017496 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018144 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021210 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021422 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012941 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006307 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013547 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008389 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007456 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006163 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014300 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009705 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009466 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010276 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006134 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010192 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008565 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013092 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014511 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015834 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013696 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015273 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009964 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011398 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008479 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009163 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015595 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012863 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016083 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014879 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018375 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015878 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018235 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008824 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010560 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009143 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010839 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006666 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009130 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010044 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008862 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009982 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006493 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007523 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010058 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011914 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006619 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008204 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006400 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007583 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014511 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015834 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009551 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017496 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018145 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021211 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021422 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012941 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006308 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013547 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008389 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007456 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006163 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009130 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010045 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008862 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009982 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006493 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007523 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011804 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011920 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014991 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014301 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009705 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009466 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013697 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015273 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009964 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011399 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006378 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007183 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009163 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012863 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006134 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014879 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008565 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009143 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006400 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006261 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007109 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008479 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015596 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016083 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018375 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018236 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010560 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010840 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006667 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010276 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010192 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013093 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011914 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008204 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007583 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015879 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010058 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008824 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.006088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5688 % Double Excitation Contribution (+/-): 0.6180 % / 1.8132 % ||T1||/||T2|| : 6.3350 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 | | 0.551260 | | 2 3 | 2 1 | 65 | | -0.370429 | | 3 2 | 1 1 | 33 | | -0.551270 | | 3 2 | 2 1 | 34 | | 0.370437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006481 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006577 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007408 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007154 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012435 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012112 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015038 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007342 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010469 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018547 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019004 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022140 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022244 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013431 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.006530 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014028 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008680 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007710 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006370 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.014129 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009600 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009293 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010204 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010013 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008790 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012904 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015026 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016393 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014161 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015792 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010299 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011777 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008835 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009865 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016219 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013663 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016705 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015761 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019028 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016762 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.018854 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009291 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010879 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009612 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011163 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006856 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008890 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009796 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008615 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009721 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006316 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007315 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010218 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011585 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006793 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008005 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006496 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007341 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015026 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016393 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010469 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018547 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019004 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022139 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022244 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013431 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006530 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014028 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008679 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007710 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006370 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008890 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009796 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008615 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009721 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006316 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007315 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012435 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012112 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015037 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014128 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009600 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009293 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014161 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015791 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010299 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011777 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006577 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007408 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009865 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013663 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006271 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015761 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008790 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009612 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006496 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006480 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007342 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008835 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016219 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016704 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019028 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018854 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010879 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011163 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006855 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010204 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010012 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012904 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011585 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008005 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007341 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007154 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016762 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010217 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009291 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.006237 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381079 10.369689 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.765045859253391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6863 % Double Excitation Contribution (+/-): 0.5838 % / 1.7299 % ||T1||/||T2|| : 6.4978 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 | | 0.534336 | | 2 3 | 2 1 | 65 | | -0.381137 | | 3 2 | 1 1 | 33 | | 0.534326 | | 3 2 | 2 1 | 34 | | -0.381132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006257 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006375 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007179 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011793 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011913 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014983 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007105 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009538 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017478 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018128 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021195 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021410 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012936 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006304 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013543 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008387 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007456 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006163 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014295 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009701 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009464 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010267 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006128 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010184 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008556 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013083 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014494 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015815 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013685 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015261 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009958 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011392 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008468 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009151 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015577 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012847 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016065 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014865 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018360 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015867 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018224 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008820 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010556 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009140 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010837 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006665 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009122 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010036 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008855 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009975 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006489 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007519 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010051 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011907 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006616 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008200 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006397 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007581 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014495 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015815 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009538 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017478 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018128 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021195 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021410 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012936 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006304 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013544 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008387 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007456 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006163 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009122 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010036 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008855 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009975 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006489 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007519 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011794 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011913 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014983 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014295 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009702 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009464 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013685 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015261 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009958 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011392 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006375 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007179 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009152 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012848 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006128 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014866 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008556 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009140 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006398 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006257 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007105 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008468 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015577 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016065 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018360 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018224 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010557 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010837 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006665 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010267 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010184 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013083 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011907 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008200 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007581 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015868 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010051 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008820 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.006084 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8440028645 Total MP2 energy: -107.1399857505 Total CC2 energy: -107.1429585052 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2446942 | 6.65847 | 53704.179 | 92.86 | | ^1A1 | 2 | 0.3236115 | 8.80592 | 71024.510 | 92.68 | | ^1A1 | 3 | 0.3521182 | 9.58162 | 77281.005 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2438823 | 6.63638 | 53525.985 | 97.22 | | ^3A1 | 2 | 0.3213101 | 8.74329 | 70519.409 | 97.14 | | ^3A1 | 3 | 0.3508751 | 9.54780 | 77008.176 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2884753 | 7.84981 | 63313.019 | 93.19 | | ^1B1 | 2 | 0.3157409 | 8.59175 | 69297.119 | 92.77 | | ^1B1 | 3 | 0.3672325 | 9.99290 | 80598.217 | 93.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2871535 | 7.81384 | 63022.906 | 97.62 | | ^3B1 | 2 | 0.3147000 | 8.56342 | 69068.676 | 97.18 | | ^3B1 | 3 | 0.3655883 | 9.94816 | 80237.347 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2884753 | 7.84981 | 63313.019 | 93.19 | | ^1B2 | 2 | 0.3157409 | 8.59175 | 69297.119 | 92.77 | | ^1B2 | 3 | 0.3672325 | 9.99290 | 80598.217 | 93.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2871535 | 7.81384 | 63022.906 | 97.62 | | ^3B2 | 2 | 0.3147000 | 8.56342 | 69068.676 | 97.18 | | ^3B2 | 3 | 0.3655883 | 9.94816 | 80237.347 | 97.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3579468 | 9.74023 | 78560.241 | 93.17 | | ^1A2 | 2 | 0.3591629 | 9.77332 | 78827.136 | 93.35 | | ^1A2 | 3 | 0.4199872 | 11.42843 | 92176.539 | 92.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3559849 | 9.68684 | 78129.661 | 97.63 | | ^3A2 | 2 | 0.3588911 | 9.76592 | 78767.486 | 97.51 | | ^3A2 | 3 | 0.4202085 | 11.43445 | 92225.097 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8982642580 2 ^1A1 -106.8193470233 3 ^1A1 -106.7908403352 1 ^3A1 -106.8990761712 2 ^3A1 -106.8216484320 3 ^3A1 -106.7920834369 1 ^1B1 -106.8544831639 2 ^1B1 -106.8272175960 3 ^1B1 -106.7757260044 1 ^3B1 -106.8558050158 2 ^3B1 -106.8282584611 3 ^3B1 -106.7773702495 1 ^1B2 -106.8544831639 2 ^1B2 -106.8272175960 3 ^1B2 -106.7757260044 1 ^3B2 -106.8558050158 2 ^3B2 -106.8282584611 3 ^3B2 -106.7773702495 1 ^1A2 -106.7850117068 2 ^1A2 -106.7837956454 3 ^1A2 -106.7229712860 1 ^3A2 -106.7869735742 2 ^3A2 -106.7840674305 3 ^3A2 -106.7227500397 Total SCF energy: -106.8440028645 Total RSTAR energy: -107.1429585052 Total CCSD energy: -107.1370194487 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2811081 | 7.64934 | 61696.106 | 95.56 | | ^1A1 | 2 | 0.3628700 | 9.87420 | 79640.766 | 95.61 | | ^1A1 | 3 | 0.3983835 | 10.84057 | 87435.078 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2785472 | 7.57966 | 61134.046 | 98.42 | | ^3A1 | 2 | 0.3581632 | 9.74612 | 78607.731 | 98.47 | | ^3A1 | 3 | 0.3741140 | 10.18016 | 82108.523 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3154185 | 8.58297 | 69226.366 | 95.46 | | ^1B1 | 2 | 0.3521438 | 9.58232 | 77286.634 | 95.63 | | ^1B1 | 3 | 0.3964946 | 10.78917 | 87020.509 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3115931 | 8.47888 | 68386.788 | 98.55 | | ^3B1 | 2 | 0.3499657 | 9.52305 | 76808.600 | 98.49 | | ^3B1 | 3 | 0.3938488 | 10.71717 | 86439.823 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3154185 | 8.58297 | 69226.366 | 95.46 | | ^1B2 | 2 | 0.3521438 | 9.58232 | 77286.634 | 95.63 | | ^1B2 | 3 | 0.3964946 | 10.78917 | 87020.509 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3115931 | 8.47888 | 68386.788 | 98.55 | | ^3B2 | 2 | 0.3499657 | 9.52305 | 76808.600 | 98.49 | | ^3B2 | 3 | 0.3938488 | 10.71717 | 86439.823 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3844181 | 10.46055 | 84370.010 | 95.51 | | ^1A2 | 2 | 0.3858345 | 10.49909 | 84680.883 | 95.72 | | ^1A2 | 3 | 0.4569779 | 12.43500 | 100295.052 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3806586 | 10.35825 | 83544.915 | 98.63 | | ^3A2 | 2 | 0.3853254 | 10.48524 | 84569.151 | 98.56 | | ^3A2 | 3 | 0.4551992 | 12.38660 | 99904.665 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8559113047 2 ^1A1 -106.7741494159 3 ^1A1 -106.7386359180 1 ^3A1 -106.8584722375 2 ^3A1 -106.7788562702 3 ^3A1 -106.7629054874 1 ^1B1 -106.8216009132 2 ^1B1 -106.7848756298 3 ^1B1 -106.7405248326 1 ^3B1 -106.8254263137 2 ^3B1 -106.7870537121 3 ^3B1 -106.7431706333 1 ^1B2 -106.8216009132 2 ^1B2 -106.7848756298 3 ^1B2 -106.7405248326 1 ^3B2 -106.8254263137 2 ^3B2 -106.7870537121 3 ^3B2 -106.7431706333 1 ^1A2 -106.7526013922 2 ^1A2 -106.7511849548 3 ^1A2 -106.6800415642 1 ^3A2 -106.7563608026 2 ^3A2 -106.7516940421 3 ^3A2 -106.6818202973 Total SCF energy: -106.8440028645 Total RSTAR energy: -107.1370194487 Total CC3 energy: -107.1461249292 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2781134 | 7.56785 | 61038.837 | 92.19 | | ^1A1 | 2 | 0.3604204 | 9.80754 | 79103.138 | 92.24 | | ^1A1 | 3 | 0.3841957 | 10.45450 | 84321.209 | 93.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2761981 | 7.51573 | 60618.486 | 97.01 | | ^3A1 | 2 | 0.3566453 | 9.70481 | 78274.594 | 97.09 | | ^3A1 | 3 | 0.3753026 | 10.21250 | 82369.400 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3143228 | 8.55316 | 68985.879 | 92.62 | | ^1B1 | 2 | 0.3501349 | 9.52766 | 76845.736 | 92.41 | | ^1B1 | 3 | 0.3960307 | 10.77654 | 86918.695 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3115214 | 8.47693 | 68371.053 | 97.50 | | ^3B1 | 2 | 0.3483668 | 9.47954 | 76457.680 | 97.20 | | ^3B1 | 3 | 0.3937309 | 10.71396 | 86413.943 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3143228 | 8.55316 | 68985.879 | 92.62 | | ^1B2 | 2 | 0.3501349 | 9.52766 | 76845.736 | 92.41 | | ^1B2 | 3 | 0.3960307 | 10.77654 | 86918.695 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3115214 | 8.47693 | 68371.053 | 97.50 | | ^3B2 | 2 | 0.3483668 | 9.47954 | 76457.680 | 97.20 | | ^3B2 | 3 | 0.3937309 | 10.71396 | 86413.943 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3841922 | 10.45440 | 84320.431 | 92.87 | | ^1A2 | 2 | 0.3856419 | 10.49385 | 84638.619 | 93.05 | | ^1A2 | 3 | 0.4561407 | 12.41222 | 100111.320 | 92.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3810791 | 10.36969 | 83637.188 | 97.69 | | ^3A2 | 2 | 0.3852780 | 10.48395 | 84558.748 | 97.57 | | ^3A2 | 3 | 0.4548577 | 12.37731 | 99829.719 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8680115196 2 ^1A1 -106.7857045086 3 ^1A1 -106.7619292306 1 ^3A1 -106.8699267836 2 ^3A1 -106.7894796326 3 ^3A1 -106.7708223245 1 ^1B1 -106.8318021340 2 ^1B1 -106.7959899912 3 ^1B1 -106.7500942104 1 ^3B1 -106.8346034891 2 ^3B1 -106.7977581043 3 ^3B1 -106.7523940320 1 ^1B2 -106.8318021340 2 ^1B2 -106.7959899912 3 ^1B2 -106.7500942104 1 ^3B2 -106.8346034891 2 ^3B2 -106.7977581043 3 ^3B2 -106.7523940320 1 ^1A2 -106.7619327724 2 ^1A2 -106.7604830042 3 ^1A2 -106.6899841899 1 ^3A2 -106.7650458593 2 ^3A2 -106.7608469214 3 ^3A2 -106.6912672559 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 35015.298 8792.046 Date and time (Linux) : Wed Jan 22 23:30:10 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 43 minutes 46 seconds Total wall time used in DALTON: 2 hours 26 minutes 35 seconds Date and time (Linux) : Wed Jan 22 23:30:10 2020 Host name : nazare095.cluster