************************************************************************ *************** 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 : nazare077.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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.51242410 Isotope 1 3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.179675 0.000000 1.000000 0.000000 IC 5.179675 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 97569.64 MHz ( 3.254573 cm-1) @ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.13 seconds Total CPU time used in HERMIT: 4.42 seconds Total wall time used in HERMIT: 1.12 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 -26.383668 -2.703704 -1.484247 -0.632788 -0.179869 -0.104924 Huckel EWMO eigenvalues for symmetry : 2 -0.742387 -0.117613 Huckel EWMO eigenvalues for symmetry : 3 -0.742387 -0.117613 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:36 2020 Host name : nazare077.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 1.14 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -106.491781289 2.37D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.958685 @ MULPOP Li 0.86; F -0.86; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.671890018 7.12D-01 -1.80D-01 4 1 1 0 Virial theorem: -V/T = 1.991518 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.695508801 2.56D-01 -2.36D-02 4 1 1 0 Virial theorem: -V/T = 1.980090 @ MULPOP Li 0.59; F -0.59; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.700274763 6.16D-02 -4.77D-03 4 1 1 0 Virial theorem: -V/T = 1.983942 @ MULPOP Li 0.55; F -0.55; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.701045887 1.65D-02 -7.71D-04 4 1 1 0 Virial theorem: -V/T = 1.983705 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 6 -106.701118604 3.53D-03 -7.27D-05 4 1 1 0 Virial theorem: -V/T = 1.983739 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 7 -106.701121526 6.83D-04 -2.92D-06 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 8 -106.701121593 1.15D-04 -6.77D-08 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 9 -106.701121596 2.19D-05 -2.19D-09 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 10 -106.701121596 4.02D-06 -7.06D-11 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 11 -106.701121596 6.27D-07 -1.99D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.701121595703 6.27D-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 -26.12906537 -2.44492425 -1.39805909 -0.51423767 0.00709360 0.04516612 0.06761427 0.13772294 0.17451153 0.19092820 0.21164959 0.34915331 0.43886240 0.44647529 0.47404618 0.50771873 0.57865782 0.74279164 0.88858144 0.99749242 1.01170820 1.02564595 1.20882989 1.26855860 2 B1 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996 0.46284547 0.50150128 0.56638539 0.71216772 0.97039726 1.15198863 1.26487827 1.37573585 1.37678898 1.44430094 1.62789286 2.00817161 2.64207411 3.33921546 4.23846532 4.81442474 3 B2 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996 0.46284547 0.50150128 0.56638539 0.71216772 0.97039726 1.15198863 1.26487827 1.37573585 1.37678898 1.44430094 1.62789286 2.00817161 2.64207411 3.33921546 4.23846532 4.81442474 4 A2 0.17451153 0.47404618 0.50771873 1.01170820 1.20882989 1.26855860 1.33263981 1.99961049 2.48473704 4.86818863 6.02493160 12.02404596 12.05636807 15.24349615 15.55917933 31.93457615 E(LUMO) : 0.00709360 au (symmetry 1) - E(HOMO) : -0.51423767 au (symmetry 1) ------------------------------------------ gap : 0.52133127 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.441 0.894 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.701121595703 @ Nuclear repulsion: 14.210526315789 @ Electronic energy: -120.911647911492 @ Final gradient norm: 0.000000626657 Date and time (Linux) : Wed Jan 22 21:03:37 2020 Host name : nazare077.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 0.0002 0.9680 0.1891 -0.0425 -0.0081 0.0268 -0.0460 2 Li :s 0.0004 0.0528 -0.2018 0.3307 -0.1025 0.0567 0.0619 3 Li :s 0.0012 -0.0036 -0.0500 -0.1365 -12.9396 12.4092 -37.7068 4 Li :s 0.0022 -0.0678 -0.0126 0.1057 22.3501 -27.6464 63.9676 5 Li :s -0.0001 0.0026 0.0003 -0.0048 -3.1334 3.0170 -6.1314 6 Li :pz 0.0001 0.0181 -0.0962 0.2038 0.0160 0.0075 -0.0235 7 Li :pz 0.0017 -0.1720 0.1567 -0.1437 -0.3659 -3.1041 -1.5827 8 Li :pz 0.0001 -0.0055 0.0035 -0.0321 -0.1160 -1.1731 -1.1429 9 Li :pz -0.0000 0.0010 -0.0007 0.0042 0.5127 1.4003 0.7239 10 Li :dxx -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870 11 Li :dyy -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870 12 Li :dzz 0.0001 -0.0076 -0.0052 0.0056 -0.0485 -0.4512 -0.1645 13 Li :dxx -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183 14 Li :dyy -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183 15 Li :dzz -0.0003 0.0099 0.0050 0.0491 0.0697 1.2506 0.2354 16 Li :dxx -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760 17 Li :dyy -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760 18 Li :dzz -0.0003 0.0099 0.0005 -0.0318 -2.4567 3.0116 -6.9855 19 Li :fxxz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723 20 Li :fyyz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723 21 Li :fzzz -0.0001 0.0098 -0.0149 0.0146 0.0007 0.0436 0.0019 22 Li :fxxz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860 23 Li :fyyz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860 24 Li :fzzz -0.0001 0.0135 -0.0131 0.0116 0.0539 0.3490 0.1993 25 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124 26 Li :g500 0.0000 0.0003 0.0006 -0.0038 0.0141 0.0027 0.0248 27 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182 28 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124 29 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182 30 Li :g500 0.0000 -0.0011 -0.0000 -0.0046 -0.0131 -0.0958 -0.0395 31 F :s 1.0018 -0.0042 0.0082 0.0014 -0.0005 0.0014 -0.0003 32 F :s 0.0083 0.1972 -0.9330 0.0227 0.0205 -0.0254 -0.0315 33 F :s 0.0004 -0.0071 0.0080 -0.0307 0.0054 -0.0176 -0.0019 34 F :s -0.0027 -0.0052 -0.0057 0.0017 0.0028 -0.0258 -0.0245 35 F :s -0.0050 0.0456 -0.0260 0.0543 0.3209 2.5435 1.3776 36 F :pz 0.0002 -0.1176 0.0066 -0.9871 0.0298 -0.0456 -0.0372 37 F :pz -0.0006 -0.0079 0.0057 -0.0317 0.0016 0.0848 0.0176 38 F :pz 0.0001 0.0300 -0.0037 0.1362 -0.0124 -0.3667 -0.0830 39 F :pz 0.0003 0.0075 0.0075 -0.0652 -0.0695 -0.5510 -0.3409 46 F :dxx 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049 47 F :dyy 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049 48 F :dzz 0.0001 0.0010 -0.0047 -0.0163 0.0052 0.0060 -0.0016 52 F :fxxz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047 53 F :fyyz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047 54 F :fzzz 0.0000 -0.0043 0.0031 -0.0174 0.0003 0.0283 0.0046 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0300 -0.0000 0.0582 0.0032 0.0549 -0.1048 -0.2197 2 Li :s 0.0575 -0.0000 0.2337 0.1486 -0.0121 -0.3909 -0.3182 3 Li :s 22.5991 -0.0000 56.7823 28.7231 33.8170 65.6751 1.5543 4 Li :s -51.9777 -0.0000 -95.7985 -37.1104 -87.4116 -92.5522 17.7039 5 Li :s 3.6421 -0.0000 6.1398 2.3421 4.2008 4.4912 -0.7165 6 Li :pz -0.0066 -0.0000 -0.0465 -0.0267 0.0359 0.0630 0.0104 7 Li :pz -6.9006 -0.0000 0.5354 6.8470 -15.8733 11.8877 10.2580 8 Li :pz -2.5883 -0.0000 0.1974 2.7878 -2.8922 1.9127 0.4818 9 Li :pz 1.0900 -0.0000 -0.0747 -0.8960 0.7253 -0.4627 -0.0785 10 Li :dxx -0.0519 0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593 11 Li :dyy -0.0519 -0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593 12 Li :dzz -0.6077 -0.0000 -0.2630 1.3710 -1.3753 1.4527 1.6791 13 Li :dxx 1.7873 -1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500 14 Li :dyy 1.7873 1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500 15 Li :dzz 1.1542 0.0000 1.3939 -3.9996 2.3956 -3.4286 -5.3188 16 Li :dxx 5.8486 0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087 17 Li :dyy 5.8486 -0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087 18 Li :dzz 6.5886 0.0000 10.5354 5.0358 11.5344 11.2123 -1.8881 19 Li :fxxz 0.3394 0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271 20 Li :fyyz 0.3394 -0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271 21 Li :fzzz 0.1080 0.0000 0.0117 -0.0702 0.2199 -0.0547 0.0544 22 Li :fxxz 0.7551 -0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568 23 Li :fyyz 0.7551 0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568 24 Li :fzzz 0.7503 0.0000 -0.0558 -0.9511 1.6966 -1.2239 -0.4346 25 Li :g500 -0.0474 0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675 26 Li :g500 -0.0948 0.0000 0.1003 -0.1449 -0.0824 0.2906 -0.1349 27 Li :g500 -0.1107 0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331 28 Li :g500 -0.0474 -0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675 29 Li :g500 -0.1107 -0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331 30 Li :g500 -0.0888 -0.0000 -0.0730 0.3260 -0.2122 0.3358 0.5533 31 F :s 0.0099 -0.0000 -0.0055 0.0082 0.0216 -0.0144 -0.0386 32 F :s 0.1129 -0.0000 -0.0269 -0.0478 -0.0655 0.0320 -0.1607 33 F :s -0.1137 -0.0000 0.0791 -0.1089 -0.2822 0.2181 0.5698 34 F :s -0.1361 -0.0000 0.1951 -0.2610 -0.5560 0.7435 2.2297 35 F :s 6.2516 0.0000 -1.4482 -4.6434 14.8780 -12.1295 -16.6886 36 F :pz -0.0153 0.0000 0.0517 -0.0988 -0.0766 -0.0295 -0.0510 37 F :pz 0.2133 -0.0000 0.0244 -0.1683 0.4339 -0.1367 0.1294 38 F :pz -0.9030 0.0000 -0.1065 0.7651 -1.8340 0.6085 -0.4664 39 F :pz -1.1922 -0.0000 0.1851 1.2691 -2.8734 2.3440 1.8754 40 F :dxx -0.0030 0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145 41 F :dyy -0.0030 -0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145 42 F :dzz -0.0039 -0.0000 0.0013 -0.0035 -0.0106 0.0076 0.0144 43 F :dxx -0.0097 0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422 44 F :dyy -0.0097 -0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422 45 F :dzz -0.0057 -0.0000 0.0056 -0.0083 -0.0142 0.0163 0.0451 46 F :dxx -0.1276 -0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793 47 F :dyy -0.1276 0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793 48 F :dzz -0.0493 -0.0000 0.0902 -0.1612 -0.1785 0.2410 0.7925 52 F :fxxz 0.0714 -0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373 53 F :fyyz 0.0714 0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373 54 F :fzzz 0.0708 -0.0000 0.0107 -0.0553 0.1448 -0.0415 0.0397 56 F :g500 -0.0017 -0.0000 0.0017 -0.0021 -0.0042 0.0037 0.0112 57 F :g500 -0.0026 0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103 59 F :g500 -0.0026 -0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 -0.0000 2 Li :px 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 0.0000 3 Li :px -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 0.0000 4 Li :px 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000 5 Li :dxz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000 6 Li :dxz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 0.0000 7 Li :dxz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000 8 Li :fxxx -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847 9 Li :fxyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540 10 Li :fxzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 -0.0000 11 Li :fxxx -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647 12 Li :fxyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942 13 Li :fxzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000 14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058 15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173 16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000 17 F :px -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000 18 F :px 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 -0.0000 19 F :px 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000 20 F :px -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 -0.0000 23 F :dxz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 0.0000 27 F :fxxx -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018 28 F :fxyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054 29 F :fxzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0879 0.3072 0.0165 0.0791 2 Li :px -1.6934 2.5727 -7.6361 -5.4082 3 Li :px 1.2509 1.9184 0.1233 0.1887 4 Li :px -0.3432 -0.5100 -0.0390 -0.0520 5 Li :dxz 1.8433 -0.6796 -2.3748 1.4108 6 Li :dxz -8.6746 4.7307 3.3912 -9.9492 7 Li :dxz 1.4662 -0.6069 -0.7069 0.9884 8 Li :fxxx 0.0169 0.1018 0.2075 0.3734 9 Li :fxyy 0.0169 0.1018 0.2075 0.3734 10 Li :fxzz 0.2011 0.2876 -0.4263 -0.7529 11 Li :fxxx -0.0052 -0.6640 0.6066 0.2857 12 Li :fxyy -0.0052 -0.6640 0.6066 0.2857 13 Li :fxzz -0.7306 -0.1950 -0.4631 0.1469 14 Li :g500 0.5970 -0.3195 -0.6406 0.7504 15 Li :g500 0.5970 -0.3195 -0.6406 0.7504 16 Li :g500 0.5881 -0.2347 -0.8182 0.7192 17 F :px 0.2589 -0.2450 -0.0977 -0.3349 18 F :px 0.3815 -0.0242 0.4550 0.2008 19 F :px -1.6399 0.1036 -2.0210 -1.0343 20 F :px 1.8169 -2.3443 7.8192 4.8139 21 F :dxz -0.0015 -0.0058 0.0094 0.0102 22 F :dxz -0.0043 0.0003 -0.0053 -0.0368 23 F :dxz -0.0045 0.0801 -0.1968 -0.4084 27 F :fxxx 0.1635 -0.0164 0.2056 0.1143 28 F :fxyy 0.1635 -0.0164 0.2056 0.1143 29 F :fxzz 0.1663 -0.0102 0.2046 0.1300 30 F :g500 -0.0004 -0.0036 0.0074 0.0110 31 F :g500 -0.0004 -0.0036 0.0074 0.0110 32 F :g500 -0.0004 -0.0038 0.0072 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 0.0000 2 Li :py 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 0.0000 3 Li :py -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 0.0000 4 Li :py 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000 5 Li :dyz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000 6 Li :dyz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 0.0000 7 Li :dyz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000 8 Li :fxxy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540 9 Li :fyyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847 10 Li :fyzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 0.0000 11 Li :fxxy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942 12 Li :fyyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647 13 Li :fyzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000 14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173 15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058 16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000 17 F :py -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000 18 F :py 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 -0.0000 19 F :py 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000 20 F :py -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 -0.0000 23 F :dyz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 0.0000 27 F :fxxy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054 28 F :fyyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018 29 F :fyzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0879 0.3072 0.0165 0.0791 2 Li :py -1.6934 2.5727 -7.6361 -5.4082 3 Li :py 1.2509 1.9184 0.1233 0.1887 4 Li :py -0.3432 -0.5100 -0.0390 -0.0520 5 Li :dyz 1.8433 -0.6796 -2.3748 1.4108 6 Li :dyz -8.6746 4.7307 3.3912 -9.9492 7 Li :dyz 1.4662 -0.6069 -0.7069 0.9884 8 Li :fxxy 0.0169 0.1018 0.2075 0.3734 9 Li :fyyy 0.0169 0.1018 0.2075 0.3734 10 Li :fyzz 0.2011 0.2876 -0.4263 -0.7529 11 Li :fxxy -0.0052 -0.6640 0.6066 0.2857 12 Li :fyyy -0.0052 -0.6640 0.6066 0.2857 13 Li :fyzz -0.7306 -0.1950 -0.4631 0.1469 14 Li :g500 0.5970 -0.3195 -0.6406 0.7504 15 Li :g500 0.5970 -0.3195 -0.6406 0.7504 16 Li :g500 0.5881 -0.2347 -0.8182 0.7192 17 F :py 0.2589 -0.2450 -0.0977 -0.3349 18 F :py 0.3815 -0.0242 0.4550 0.2008 19 F :py -1.6399 0.1036 -2.0210 -1.0343 20 F :py 1.8169 -2.3443 7.8192 4.8139 21 F :dyz -0.0015 -0.0058 0.0094 0.0102 22 F :dyz -0.0043 0.0003 -0.0053 -0.0368 23 F :dyz -0.0045 0.0801 -0.1968 -0.4084 27 F :fxxy 0.1635 -0.0164 0.2056 0.1143 28 F :fyyy 0.1635 -0.0164 0.2056 0.1143 29 F :fyzz 0.1663 -0.0102 0.2046 0.1300 30 F :g500 -0.0004 -0.0036 0.0074 0.0110 31 F :g500 -0.0004 -0.0036 0.0074 0.0110 32 F :g500 -0.0004 -0.0038 0.0072 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8414 1.6971 0.8545 -3.0678 0.0537 -0.0000 0.0692 2 Li :dxy 3.7763 -7.8831 -3.8352 11.4709 -0.7723 0.0000 0.0414 3 Li :dxy -1.8426 1.6361 0.7528 -1.4283 0.0914 -0.0000 -0.0044 4 Li :fxyz -0.0248 -0.2065 0.4366 0.0334 -0.5373 -0.0000 1.5936 5 Li :fxyz 0.0644 0.6134 -1.1677 -0.0013 0.2411 0.0000 -1.0212 6 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 -0.2887 0.0138 7 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 0.2887 0.0138 8 Li :g500 -0.2886 0.5753 0.3349 -1.1103 -0.6355 -0.0000 -0.1404 9 F :dxy -0.0005 -0.0018 0.0003 -0.0041 -0.0153 -0.0000 0.0096 10 F :dxy -0.0005 0.0023 -0.0138 -0.0069 0.0215 -0.0000 0.0020 11 F :dxy 0.0009 0.0264 -0.1005 -0.0142 0.3161 0.0000 -0.0518 13 F :fxyz 0.0006 -0.0090 0.0160 0.0108 -0.0279 0.0000 0.0292 14 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 0.0002 0.0040 15 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 -0.0002 0.0040 16 F :g500 -0.0003 -0.0011 0.0019 -0.0018 -0.0118 0.0000 0.0037 Orbital 8 9 10 1 Li :dxy 0.8808 -0.7321 0.1478 2 Li :dxy -9.8692 -0.4352 1.5480 3 Li :dxy 0.9512 0.0439 -0.1367 4 Li :fxyz 0.1646 -1.2106 0.2899 5 Li :fxyz -0.0620 0.3926 -0.2006 6 Li :g500 1.0834 0.1180 -0.1822 7 Li :g500 1.0834 0.1180 -0.1822 8 Li :g500 1.1398 -0.3601 -0.2039 9 F :dxy -0.0035 -0.0060 -0.0406 10 F :dxy -0.0242 0.1817 -0.0117 11 F :dxy -0.1672 1.7781 -0.0449 12 F :fxyz 0.0045 0.0020 -0.0913 13 F :fxyz -0.0072 -0.0014 1.0787 14 F :g500 0.0028 -0.0350 -0.0265 15 F :g500 0.0028 -0.0350 -0.0265 16 F :g500 0.0029 -0.0331 -0.0308 Total CPU time used in SIRIUS : 2.54 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 21:03:37 2020 Host name : nazare077.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 -26.1291 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4449 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 : -106.9932395329480812 Iter. 1: Coupled cluster CC2 energy : -106.9931494947934993 Iter. 2: Coupled cluster CC2 energy : -106.9955699179160149 Iter. 3: Coupled cluster CC2 energy : -106.9962555745580062 Iter. 4: Coupled cluster CC2 energy : -106.9961556184245950 Iter. 5: Coupled cluster CC2 energy : -106.9961507607551141 Iter. 6: Coupled cluster CC2 energy : -106.9961840439637797 Iter. 7: Coupled cluster CC2 energy : -106.9961867062473857 Iter. 8: Coupled cluster CC2 energy : -106.9961840011464886 Iter. 9: Coupled cluster CC2 energy : -106.9961840384227116 Iter. 10: Coupled cluster CC2 energy : -106.9961839852044534 Iter. 11: Coupled cluster CC2 energy : -106.9961839543945956 Iter. 12: Coupled cluster CC2 energy : -106.9961839705815265 Iter. 13: Coupled cluster CC2 energy : -106.9961839727973398 CC2 energy converged to within 0.10D-07 is -106.996183972797 Final 2-norm of the CC vector function: 5.71025299D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7011215957 Total MP2 energy: -106.9932395329 Total CC2 energy: -106.9961839728 +--------------------------------------------+ ! 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. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2306618217 6.2766274527 2 0.3094233330 8.4198371983 3 0.3384236655 9.2089763879 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.765522151104193 @@ 1 2 -106.686760639778115 @@ 1 3 -106.657760307289223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9566 % Double Excitation Contribution : 7.0434 % ||T1||/||T2|| : 3.6329 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 | | 0.744697 | | 1 1 | 3 2 | 59 | | -0.524024 | | 1 1 | 6 2 | 62 | | -0.198458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.058247 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.057232 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.053420 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.053420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.192828 Printed all double excitations greater than 0.053079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7456 % Double Excitation Contribution : 7.2544 % ||T1||/||T2|| : 3.5756 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 | | 0.840842 | | 1 1 | 4 2 | 60 | | -0.371686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.069480 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068234 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056200 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.056832 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056200 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.056832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3952 % Double Excitation Contribution : 7.6048 % ||T1||/||T2|| : 3.4856 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 | | 0.597909 | | 1 1 | 3 2 | 59 | | 0.678111 | | 1 1 | 6 2 | 62 | | 0.249737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.057458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.192245 Printed all double excitations greater than 0.055153 -------------------------- 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. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294062075 6.2424604530 2 0.3070617385 8.3555749414 3 0.3378913246 9.1944906559 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.766777765276160 @@ 1 2 -106.689122234336452 @@ 1 3 -106.658292648160156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4361 % Double Excitation Contribution (+/-): 0.8937 % / 1.6703 % ||T1||/||T2|| : 6.1646 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 | | 0.754379 | | 1 1 | 3 2 | 59 | | -0.536715 | | 1 1 | 6 2 | 62 | | -0.198352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007838 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009348 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.006479 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.006629 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.006458 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009928 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006773 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011455 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007922 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.006495 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008365 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.006758 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006632 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007309 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009666 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024883 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028468 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015587 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010566 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.015588 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007668 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.008341 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011213 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.006819 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.015188 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.018792 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009883 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007635 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010920 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007662 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009661 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011415 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018699 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.022104 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017189 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018922 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023561 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027163 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020996 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023065 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.016202 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018151 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014724 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015925 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.010962 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.012049 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008061 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009003 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006995 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007091 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006963 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007450 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011771 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014965 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.010737 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.012018 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015889 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019178 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.013456 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.014934 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.011840 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.013432 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010108 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010969 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.007501 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008268 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007353 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009661 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011415 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018699 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.022104 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017189 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018922 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023561 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027163 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020996 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023065 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.016202 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018151 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014724 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015925 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.010962 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.012049 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008061 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009003 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006995 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007091 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006963 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007450 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011771 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014965 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.010737 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.012018 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015889 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019178 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.013456 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.014934 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.011840 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.013432 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010108 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010969 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.007501 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008268 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.006405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2567 % Double Excitation Contribution (+/-): 0.9617 % / 1.7816 % ||T1||/||T2|| : 5.9542 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 | | 0.840946 | | 1 1 | 4 2 | 60 | | -0.389869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.033806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9075 % Double Excitation Contribution (+/-): 1.0836 % / 2.0089 % ||T1||/||T2|| : 5.5979 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 | | 0.615220 | | 1 1 | 3 2 | 59 | | 0.689265 | | 1 1 | 6 2 | 62 | | 0.258578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007993 | | 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | -0.007297 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.008648 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008769 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.009279 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009879 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.010655 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007268 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.007813 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009785 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.025618 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.028738 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.026571 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015209 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008508 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013153 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009780 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009103 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.012030 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.023406 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027065 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.015199 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009527 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.014398 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.007300 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.007405 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.010499 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009471 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.008950 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009832 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010838 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018900 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019838 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017533 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018692 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.021680 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.022738 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020279 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.021942 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.012862 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014023 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012840 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013810 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009573 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010485 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007578 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.010420 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.011096 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.018329 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.020883 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016917 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.018608 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.021636 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.025083 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.020377 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.022311 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.014525 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.016490 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.013790 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.014944 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.010270 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.011294 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | 0.007468 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.008361 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007420 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009125 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007102 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009832 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010838 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018900 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019838 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017533 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018692 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.021680 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.022738 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020279 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.021942 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.012862 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014023 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012840 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013810 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009573 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010485 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007578 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.010420 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.011096 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.018329 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.020883 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016917 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.018608 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.021636 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.025083 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.020377 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.022311 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.014525 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.016490 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.013790 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.014944 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.010270 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.011294 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | 0.007468 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.008361 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007420 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009125 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.007034 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 63 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 0.3030496175 8.2463995754 2 0.3155406098 8.5862967680 3 0.3709001426 10.0927062844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.693134355336738 @@ 2 2 -106.680643362965952 @@ 2 3 -106.625283830176656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8897 % Double Excitation Contribution : 7.1103 % ||T1||/||T2|| : 3.6144 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 | | 0.821653 | | 2 1 | 2 2 | 33 | | -0.448870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.058336 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.054529 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057489 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.053990 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.062648 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.065258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3827 % Double Excitation Contribution : 6.6173 % ||T1||/||T2|| : 3.7566 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 | | 0.746590 | | 1 2 | 3 1 | 65 | | -0.519145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.061219 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.051515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6711 % Double Excitation Contribution : 7.3289 % ||T1||/||T2|| : 3.5559 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 | | 0.462346 | | 2 1 | 2 2 | 33 | | 0.797397 | | 2 1 | 4 2 | 35 | | 0.262743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058637 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.061232 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.058041 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | 0.055753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192532 Printed all double excitations greater than 0.054144 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 63 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 0.3020016694 8.2178834568 2 0.3137359659 8.5371899083 3 0.3699824763 10.0677353124 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.694182303445189 @@ 2 2 -106.682448006909567 @@ 2 3 -106.626201496537917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.9139 % / 1.8092 % ||T1||/||T2|| : 5.9768 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 | | 0.830838 | | 2 1 | 2 2 | 33 | | -0.467830 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.033010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7354 % Double Excitation Contribution (+/-): 0.7020 % / 1.5626 % ||T1||/||T2|| : 6.5694 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 | | 0.751578 | | 1 2 | 3 1 | 65 | | -0.529787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.023652 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.014147 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.008543 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.012414 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006884 | | 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.009686 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.011705 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.022610 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.020606 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.028247 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.024637 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.019068 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006232 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016877 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012028 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.009058 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006182 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007160 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011481 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008159 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006368 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007101 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011297 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014171 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010144 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.011376 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015220 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018096 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.012570 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013787 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.011238 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012528 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009352 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010121 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (+) 11292 | 0.006847 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.007310 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007409 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006994 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.008930 | | 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | 0.006100 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.012791 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.007813 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.008113 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006345 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.009094 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010436 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007223 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.006265 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008445 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.009419 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011047 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.018189 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.021194 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.016546 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.018191 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.022783 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025840 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.019945 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.021638 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.015444 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.016957 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013763 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.014837 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.010115 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.010768 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007625 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008023 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006886 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007398 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.007001 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007989 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014645 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015552 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008780 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006298 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008667 | | 1 1 2 1 | 37 28 1 2 | 99 84 | (-) 11221 | 0.006483 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006244 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019310 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011519 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.007793 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.021852 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.014170 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.011084 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007339 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.011854 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.022844 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007053 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014208 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.012832 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.018875 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.015733 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.013697 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.011807 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.008235 | | 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.006582 | | 2 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.009223 | | 2 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.006167 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006231 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.006019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1245 % Double Excitation Contribution (+/-): 0.9898 % / 1.8857 % ||T1||/||T2|| : 5.8117 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 | | 0.487676 | | 2 1 | 2 2 | 33 | | 0.805087 | | 2 1 | 4 2 | 35 | | 0.276356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006963 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007880 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008034 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.025667 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.016498 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013527 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015258 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.018710 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017926 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016356 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.017900 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.009748 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011039 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010053 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.011100 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007487 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008452 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007995 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008661 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014400 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015591 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014091 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015189 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.016235 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017808 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016453 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.017828 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009842 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011041 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010291 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.011106 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007673 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008431 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008393 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029302 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.030897 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.017229 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.010911 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016418 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008281 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008326 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.011976 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.013720 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021750 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.020528 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020954 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.020306 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.028145 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.023577 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.025176 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.016802 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018634 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.016163 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.017005 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008315 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.007226 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008302 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009977 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.007924 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.009783 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007032 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.020956 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.021194 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.012476 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010453 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.008395 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.010599 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.009867 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.012138 | | 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.006873 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.008898 | | 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.007050 | | 1 1 2 1 | 40 42 1 1 | 102 42 | (+) 5596 | 0.007038 | | 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | -0.007084 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.012131 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.012775 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.008665 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.009366 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.007655 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007545 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007317 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011190 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012200 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.020977 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.023187 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019079 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020707 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.025372 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.028075 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.022974 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.025071 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.016741 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.018481 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.015634 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.016887 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.011662 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.012758 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.008377 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.009430 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.007480 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.007549 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.007323 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.007794 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.007898 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.014213 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.010350 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.006783 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 79 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 0.3030496175 8.2463995754 2 0.3155406098 8.5862967680 3 0.3709001426 10.0927062844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.693134355336738 @@ 3 2 -106.680643362965952 @@ 3 3 -106.625283830176684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8897 % Double Excitation Contribution : 7.1103 % ||T1||/||T2|| : 3.6144 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 | | 0.821653 | | 3 1 | 2 2 | 33 | | -0.448870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057489 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.053990 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.058336 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.054529 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.062648 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.065258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3827 % Double Excitation Contribution : 6.6173 % ||T1||/||T2|| : 3.7566 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 | | 0.746590 | | 1 3 | 3 1 | 81 | | -0.519145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.051515 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.061219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6711 % Double Excitation Contribution : 7.3289 % ||T1||/||T2|| : 3.5559 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 | | 0.462346 | | 3 1 | 2 2 | 33 | | 0.797397 | | 3 1 | 4 2 | 35 | | 0.262743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058637 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.061232 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.055753 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.058041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192532 Printed all double excitations greater than 0.054144 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 79 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 0.3020016694 8.2178834568 2 0.3137359659 8.5371899083 3 0.3699824763 10.0677353124 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.694182303445189 @@ 3 2 -106.682448006909567 @@ 3 3 -106.626201496537945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.9139 % / 1.8092 % ||T1||/||T2|| : 5.9768 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 | | 0.830838 | | 3 1 | 2 2 | 33 | | -0.467830 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.033010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7354 % Double Excitation Contribution (+/-): 0.7020 % / 1.5626 % ||T1||/||T2|| : 6.5694 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 | | 0.751578 | | 1 3 | 3 1 | 81 | | -0.529787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.009094 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010436 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007223 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011047 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.021194 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.018191 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025840 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.021638 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.016957 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.014837 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.010768 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008023 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007398 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.011705 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.022610 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.020606 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.028247 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.024637 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.019068 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006232 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016877 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012028 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.009058 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.007001 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007989 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014645 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015552 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008780 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006298 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008667 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.013697 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011481 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008159 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006368 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007409 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.007793 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.006265 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008445 | | 4 1 2 1 | 7 49 1 2 | 69 105 | (-) 14005 | 0.006483 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019310 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011519 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006231 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.011084 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007339 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.011854 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.022844 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.023652 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.014147 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.008543 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.012414 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006884 | | 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.009686 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006182 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007160 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007101 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014171 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.011376 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018096 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013787 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012528 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010121 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.007310 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007053 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014208 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.012832 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.018875 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.015733 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006994 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006244 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.021852 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.014170 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.008930 | | 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | 0.006100 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.012791 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.007813 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.006345 | | 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.006582 | | 3 2 1 2 | 9 27 1 1 | 9 139 | (+) 18501 | -0.009223 | | 3 2 1 2 | 11 27 1 1 | 11 139 | (+) 18503 | 0.006167 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.008113 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.011807 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.008235 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006231 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.016546 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.019945 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.012570 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013763 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009352 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006886 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.009419 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010144 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.015444 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.011238 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.010115 | | 3 1 2 2 | 25 46 1 1 | 57 108 | (+) 33431 | -0.006847 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007625 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.018189 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011297 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.022783 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.006019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1245 % Double Excitation Contribution (+/-): 0.9898 % / 1.8857 % ||T1||/||T2|| : 5.8117 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 | | 0.487676 | | 3 1 | 2 2 | 33 | | 0.805087 | | 3 1 | 4 2 | 35 | | 0.276356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006963 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007880 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008661 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015591 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015189 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017808 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.017828 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011041 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.011106 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008431 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008034 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.025667 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.016498 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013527 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015258 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018710 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017926 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016356 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.017900 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009748 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011039 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010053 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.011100 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007487 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008452 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008393 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029302 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.030897 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.017229 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.010911 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016418 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008281 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008326 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.011976 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012200 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.023187 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020707 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.028075 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.025071 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018481 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.016887 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008302 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008315 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.012758 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.009430 | | 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007549 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007323 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009977 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.007924 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.009783 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007032 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.020956 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.021194 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.012476 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010453 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.007898 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.008395 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.010599 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.009867 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.012138 | | 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.006873 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.008898 | | 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.007050 | | 1 1 3 1 | 24 42 1 1 | 102 42 | (+) 5596 | 0.007038 | | 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | -0.007084 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.014213 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.010350 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014237 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.013720 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.021750 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.020528 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020954 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.020306 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.028145 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.023577 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.025176 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.016802 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.018634 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.016163 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.017005 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.012131 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.012775 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.008665 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.009366 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.007655 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.007545 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.007317 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.007794 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.016453 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.009842 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010291 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007673 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.007226 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011190 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.020977 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019079 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.025372 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.022974 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.016741 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.015634 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.011662 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.008377 | | 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.007480 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007995 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.014400 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.014091 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.016235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.006783 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3859732019 10.5028650917 2 0.3872190496 10.5367663328 3 0.4063057275 11.0561412565 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.610210770895463 @@ 4 2 -106.608964923169253 @@ 4 3 -106.589878245340586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3292 % Double Excitation Contribution : 6.6708 % ||T1||/||T2|| : 3.7404 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 | | 0.579829 | | 2 3 | 2 1 | 65 | | -0.322703 | | 3 2 | 1 1 | 33 | | 0.579829 | | 3 2 | 2 1 | 34 | | -0.322703 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014245 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.012145 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.019019 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.015468 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012560 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020768 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.016865 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024199 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.016230 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011362 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021925 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038630 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035311 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.044693 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.040961 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028022 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.010872 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026451 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018888 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013745 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013446 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.019691 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015735 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.013649 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011601 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.019111 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.014918 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022029 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018458 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013515 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.018315 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011231 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.037532 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.038160 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024088 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019672 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034375 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031343 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.039285 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.036320 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024271 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023264 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.016948 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012245 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011813 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017680 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018585 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.010938 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.017380 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013977 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012067 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018458 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013515 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.018315 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011231 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.037532 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021925 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038630 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035311 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044693 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.040961 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028022 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010872 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026451 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018888 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013745 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013446 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.017680 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018585 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010938 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020768 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016865 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024199 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.019691 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015735 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013649 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.038160 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024088 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012145 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019019 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.015468 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011601 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014245 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016230 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011362 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019672 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034375 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031343 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039285 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.036320 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024271 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023264 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.016948 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012245 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011813 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019111 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014918 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022029 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.017380 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013977 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012067 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.010331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4836 % Double Excitation Contribution : 6.5164 % ||T1||/||T2|| : 3.7876 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 | | 0.583102 | | 2 3 | 2 1 | 65 | | -0.319134 | | 3 2 | 1 1 | 33 | | -0.583102 | | 3 2 | 2 1 | 34 | | 0.319134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.014331 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012220 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.019135 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.015562 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.018138 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015840 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023313 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016328 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011431 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019484 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037598 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.035112 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044654 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.041156 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028135 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.010944 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026593 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018992 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013821 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013525 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.019311 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015451 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013452 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010969 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.018138 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.014573 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021442 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.018604 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013620 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.018452 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011313 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.037795 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038415 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024246 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019484 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034259 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031397 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039463 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.036613 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024525 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023480 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.017118 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012379 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.011916 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017484 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018368 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.010800 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017293 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013986 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012038 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018604 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013620 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.018452 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011313 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.037795 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019484 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037598 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035112 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044654 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041156 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028135 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010944 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026593 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018992 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013821 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013525 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.017484 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018368 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010800 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018138 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.015840 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023313 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.019311 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015451 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013452 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.038415 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024246 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012220 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019135 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.015562 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010969 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014331 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016328 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011431 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019484 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034259 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031397 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039463 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.036613 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024525 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023480 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.017118 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012379 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011916 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.018138 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014573 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021442 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.017293 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013986 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193374 Printed all double excitations greater than 0.010211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8277 % Double Excitation Contribution : 7.1723 % ||T1||/||T2|| : 3.5976 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 | | 0.951568 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.069400 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.055263 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.066048 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.062033 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.073673 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.055263 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.066048 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.062033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053562 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3840059368 10.4493330852 2 0.3869740969 10.5301008305 3 0.4065936744 11.0639766923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.612178035995456 @@ 4 2 -106.609209875879259 @@ 4 3 -106.589590298366815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6366 % Double Excitation Contribution (+/-): 0.7388 % / 1.6246 % ||T1||/||T2|| : 6.4274 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 | | 0.580988 | | 2 3 | 2 1 | 65 | | -0.340698 | | 3 2 | 1 1 | 33 | | 0.580988 | | 3 2 | 2 1 | 34 | | -0.340698 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | 0.006228 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007117 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008994 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009506 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.007358 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007730 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009202 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008318 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012148 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006955 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008112 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009489 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018449 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017309 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022108 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020439 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014026 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013246 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009469 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006898 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006736 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010326 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008266 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007208 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008320 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007289 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008351 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010999 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008213 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009215 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006741 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.008192 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.009147 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.017248 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.018725 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.017761 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.019053 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010985 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012027 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008364 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011166 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016326 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013042 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015328 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017143 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019408 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016884 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018121 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.011294 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012151 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011000 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011651 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.008128 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.008498 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008533 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009281 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009080 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009755 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008587 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009105 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006890 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007341 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006246 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006372 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008213 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009215 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006741 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008192 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.009147 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017248 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018725 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009489 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018449 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017309 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022108 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020439 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014026 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013246 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009469 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006898 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006736 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008533 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009281 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009080 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009755 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009202 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008318 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012148 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010326 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008266 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007208 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.008128 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.017761 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.019053 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010985 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012027 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008994 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009506 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.007358 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007730 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011166 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013042 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017143 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008351 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011000 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006246 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | 0.006228 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007117 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006955 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008112 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008364 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016326 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015328 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019408 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018121 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012151 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011651 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.008498 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008320 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007289 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010999 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009105 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007341 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006372 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016884 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008587 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.011294 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.006149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5250 % Double Excitation Contribution (+/-): 0.7700 % / 1.7050 % ||T1||/||T2|| : 6.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.594586 | | 2 3 | 2 1 | 65 | | -0.327100 | | 3 2 | 1 1 | 33 | | -0.594586 | | 3 2 | 2 1 | 34 | | 0.327100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | -0.006392 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007306 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009230 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009755 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007552 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007933 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010127 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008453 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012079 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007136 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008325 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.011087 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019649 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018041 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022890 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.021040 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014425 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013605 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009723 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007081 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006911 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010031 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008054 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006969 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008455 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007129 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008490 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010846 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008447 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.009476 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006323 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006939 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008423 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.009404 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.017741 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.019265 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018248 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.019577 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011295 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012359 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008774 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011852 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016981 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013708 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015859 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017926 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019984 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017591 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.018594 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.011696 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012417 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011366 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011922 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.008402 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.008687 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008226 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008957 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008753 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009411 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008564 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008724 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006920 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007026 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008447 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009476 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006323 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006939 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008423 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.009404 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017741 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.019265 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011087 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019649 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018041 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022890 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021040 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014425 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013605 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009723 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007081 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006911 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008226 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008957 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008753 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009411 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010127 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008453 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012079 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010031 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008054 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006969 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.008402 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.018248 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.019577 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011295 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012359 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009230 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009755 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.007552 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007933 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011852 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013708 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017926 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008490 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011366 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | 0.006392 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007306 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007136 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008325 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008774 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016981 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015859 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019984 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018594 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012417 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011922 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.008687 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008455 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007129 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010846 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008724 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007026 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017591 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008564 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.011696 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.006293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1402 % Double Excitation Contribution (+/-): 0.9952 % / 1.8645 % ||T1||/||T2|| : 5.8282 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 | | 0.973500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035495 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.037658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033822 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 : -106.9961839727973398 Iter. 1: Coupled cluster CCSD energy : -106.9867146012260690 Iter. 2: Coupled cluster CCSD energy : -106.9894062091369733 Iter. 3: Coupled cluster CCSD energy : -106.9906280362128399 Iter. 4: Coupled cluster CCSD energy : -106.9905252063688437 Iter. 5: Coupled cluster CCSD energy : -106.9904867123557892 Iter. 6: Coupled cluster CCSD energy : -106.9904833222538514 Iter. 7: Coupled cluster CCSD energy : -106.9904777087811425 Iter. 8: Coupled cluster CCSD energy : -106.9904770808509369 Iter. 9: Coupled cluster CCSD energy : -106.9904785196768557 Iter. 10: Coupled cluster CCSD energy : -106.9904785394271016 Iter. 11: Coupled cluster CCSD energy : -106.9904786713652811 Iter. 12: Coupled cluster CCSD energy : -106.9904787496062397 Iter. 13: Coupled cluster CCSD energy : -106.9904787487762547 CCSD energy converged to within 0.10D-07 is -106.990478748776 Final 2-norm of the CC vector function: 7.33884546D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7011215957 Total RSTAR energy: -106.9961839728 Total CCSD energy: -106.9904787488 +--------------------------------------------+ ! 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 0.2646135498 7.2005009719 2 0.3469394864 9.4407036633 3 0.3824485736 10.4069550780 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.725865198934429 @@ 1 2 -106.643539262330592 @@ 1 3 -106.608030175130253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5965 % Double Excitation Contribution : 4.4035 % ||T1||/||T2|| : 4.6593 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 | | 0.725225 | | 1 1 | 3 2 | 59 | | -0.543546 | | 1 1 | 6 2 | 62 | | -0.214237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.042718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.041969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6296 % Double Excitation Contribution : 4.3704 % ||T1||/||T2|| : 4.6777 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 | | 0.812412 | | 1 1 | 4 2 | 60 | | -0.412726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.042283 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.050424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7091 % Double Excitation Contribution : 4.2909 % ||T1||/||T2|| : 4.7229 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 | | 0.642705 | | 1 1 | 3 2 | 59 | | 0.641625 | | 1 1 | 6 2 | 62 | | 0.271279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 29 1 2 1 | 85 1 | 3571 | -0.008739 | | 1 1 1 1 | 29 3 2 1 | 85 3 | 3573 | -0.008990 | | 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | -0.008569 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | 0.014125 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.014257 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.016661 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.016695 | | 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.009490 | | 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | -0.009764 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.012837 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.012551 | | 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.009666 | | 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | 0.010039 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.010665 | | 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | 0.010381 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.011274 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.010134 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.015314 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.027842 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.008783 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.038847 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.026444 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.013569 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | 0.022312 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.013961 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.010709 | | 1 1 1 1 | 29 1 2 2 | 85 57 | 3627 | 0.018689 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.009319 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.011748 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.032983 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.038214 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.024588 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | -0.014213 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.022715 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.012996 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.011652 | | 1 1 1 1 | 29 3 2 2 | 85 59 | 3629 | 0.018287 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.009926 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.015510 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.009602 | | 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | 0.009837 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.010553 | | 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.008922 | | 2 1 2 1 | 16 3 1 1 | 128 3 | 8131 | 0.008735 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.011904 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.023297 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.023044 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.030356 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.032301 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.021386 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.022905 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.017908 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.013134 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.010808 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.010807 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.011107 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.022512 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.021787 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.030608 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.030813 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.022965 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.022870 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.017785 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.013393 | | 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | -0.010467 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.010910 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.009940 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.008710 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.013777 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.012175 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.010904 | | 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | 0.009708 | | 2 1 2 1 | 4 7 1 2 | 116 63 | 6733 | 0.008536 | | 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.008922 | | 3 1 3 1 | 16 3 1 1 | 159 3 | 12564 | 0.008735 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.011904 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.023297 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.023044 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.030356 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.032301 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.021386 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.022905 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.017908 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.013134 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.010808 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.010807 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.011107 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.022512 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.021787 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.030608 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.030813 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.022965 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.022870 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.017785 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.013393 | | 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | -0.010467 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.010910 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.009940 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.008710 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.013777 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.012175 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.010904 | | 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | 0.009708 | | 3 1 3 1 | 4 7 1 2 | 147 63 | 10794 | 0.008536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.008286 -------------------------- 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 0.2599269799 7.0729729164 2 0.3419104337 9.3038561754 3 0.3815076343 10.3813508157 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.730551768883586 @@ 1 2 -106.648568315126127 @@ 1 3 -106.608971114486749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4877 % Double Excitation Contribution (+/-): 0.4375 % / 1.0749 % ||T1||/||T2|| : 8.0699 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 | | 0.722692 | | 1 1 | 3 2 | 59 | | -0.553895 | | 1 1 | 6 2 | 62 | | -0.209352 | | 1 1 | 7 2 | 63 | | -0.208065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005389 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006507 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.005360 | | 1 1 1 1 | 29 1 2 1 | 85 1 | (-) 3571 | -0.005140 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.004941 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007854 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.005945 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009325 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007116 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005497 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.006924 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.005181 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005711 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.005728 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006700 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.014724 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.020662 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.013287 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008008 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.012699 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007077 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006819 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010094 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.005366 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010375 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.015306 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009522 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.006293 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.009782 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.005124 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.005620 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007542 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.005390 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005528 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.004928 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005126 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.006474 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010459 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013247 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010045 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.012098 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014468 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018083 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.013872 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.017017 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.011032 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.013666 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.010521 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.012917 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007945 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010012 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.005918 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007617 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005007 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005774 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006174 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.004928 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007575 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.010291 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007160 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.008935 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010986 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.014349 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009925 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.012544 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.008944 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011207 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007956 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009913 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.005973 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007640 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.005944 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005993 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.005192 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.005287 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005126 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.006474 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010459 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013247 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010045 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.012098 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014468 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018083 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.013872 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.017017 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.011032 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.013666 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.010521 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.012917 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007945 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010012 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.005918 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007617 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005007 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005774 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006174 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.004928 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007575 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.010291 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007160 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.008935 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010986 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.014349 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009925 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.012544 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.008944 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011207 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007956 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009913 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.005973 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007640 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.005944 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005993 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.005192 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.005287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.004919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.4469 % / 1.0543 % ||T1||/||T2|| : 8.1002 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 | | 0.789562 | | 1 1 | 4 2 | 60 | | -0.425775 | | 1 1 | 6 2 | 62 | | -0.220208 | | 1 1 | 7 2 | 63 | | 0.216823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.005672 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.007018 | | 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | 0.004980 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | -0.005592 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (-) 3488 | -0.004975 | | 1 1 1 1 | 29 2 2 1 | 85 2 | (-) 3572 | -0.005261 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.008524 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.010147 | | 1 1 1 1 | 4 14 2 1 | 60 14 | (-) 1784 | 0.005378 | | 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.005825 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.007898 | | 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.005921 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.006551 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007543 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.004972 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007889 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.005049 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.017008 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.023594 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.016562 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008139 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.013614 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.008626 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006373 | | 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011668 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.005045 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.008348 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.012139 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.008335 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.007316 | | 1 1 1 1 | 29 4 2 2 | 85 60 | (-) 3630 | -0.006139 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.006071 | | 1 1 1 1 | 16 6 2 2 | 72 62 | (-) 2618 | 0.004940 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.005568 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.005401 | | 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | 0.005467 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.005925 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.006840 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.011611 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.013436 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011763 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013945 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.014824 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.017669 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.016656 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.019872 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.009990 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.012513 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.011524 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.013968 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008790 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010920 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.006115 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.007966 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | -0.006110 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | -0.006770 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.006523 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006192 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007258 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005307 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007314 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.008155 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.009686 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.008231 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.010476 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.005666 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006996 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006053 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007454 | | 2 1 2 1 | 13 4 1 2 | 125 60 | (-) 7810 | 0.005868 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.005072 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005430 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.005801 | | 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | 0.005467 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.005925 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.006840 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.011611 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.013436 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011763 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013945 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.014824 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.017669 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.016656 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.019872 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.009990 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.012513 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.011524 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.013968 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008790 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010920 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.006115 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.007966 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | -0.006110 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | -0.006770 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.006523 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006192 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007258 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005307 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007314 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.008155 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.009686 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.008231 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.010476 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.005666 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006996 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006053 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007454 | | 3 1 3 1 | 13 4 1 2 | 156 60 | (-) 12150 | 0.005868 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.005072 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005430 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.005801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.004901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.4657 % / 1.1037 % ||T1||/||T2|| : 7.9193 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 | | 0.660170 | | 1 1 | 3 2 | 59 | | 0.637138 | | 1 1 | 6 2 | 62 | | 0.278191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005132 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006008 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.005675 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007383 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006915 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008627 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008205 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.006628 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.006189 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.005491 | | 1 1 1 1 | 3 31 2 1 | 59 31 | (-) 1742 | -0.005136 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.011552 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.017466 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.020300 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.013523 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.007105 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.011577 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007144 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005534 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009614 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007360 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.012974 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018540 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012237 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.006884 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.011114 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.006493 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.005745 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.009055 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.007311 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007908 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005242 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005847 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010694 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011604 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010505 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.011724 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013786 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.015295 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.014260 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.016546 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009183 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010865 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009893 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.011730 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007522 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009176 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.005226 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.006739 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005019 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005538 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005548 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005792 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.009311 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.011572 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.009090 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010928 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.012194 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.015543 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.012582 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015337 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.009078 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011556 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009242 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011395 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007015 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.008856 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | 0.005151 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.006662 | | 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | -0.005213 | | 2 1 2 1 | 18 3 1 2 | 130 59 | (-) 8444 | -0.005421 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.005393 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007069 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | -0.005012 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.006276 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.005590 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005242 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005847 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010694 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011604 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010505 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.011724 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013786 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.015295 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.014260 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.016546 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009183 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010865 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009893 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.011730 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007522 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009176 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.005226 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.006739 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005019 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005538 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005548 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005792 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.009311 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.011572 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.009090 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010928 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.012194 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.015543 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.012582 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015337 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.009078 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011556 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009242 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011395 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007015 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.008856 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | 0.005151 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.006662 | | 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | -0.005213 | | 3 1 3 1 | 18 3 1 2 | 161 59 | (-) 12939 | -0.005421 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.005393 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007069 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | -0.005012 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.006276 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.005590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005011 ******************************************************************************* -------------------------- 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 0.3374118665 9.1814439374 2 0.3413100580 9.2875191224 3 0.4102702167 11.1640204958 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.653066882235876 @@ 2 2 -106.649168690798533 @@ 2 3 -106.580208532103967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7077 % Double Excitation Contribution : 4.2923 % ||T1||/||T2|| : 4.7220 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 | | -0.264853 | | 1 2 | 3 1 | 65 | | 0.199948 | | 2 1 | 1 2 | 32 | | 0.716946 | | 2 1 | 2 2 | 33 | | -0.487131 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.042606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5371 % Double Excitation Contribution : 4.4629 % ||T1||/||T2|| : 4.6268 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 | | 0.680927 | | 1 2 | 3 1 | 65 | | -0.500050 | | 2 1 | 1 2 | 32 | | 0.292711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.042989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8951 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7015 % Double Excitation Contribution : 4.2985 % ||T1||/||T2|| : 4.7185 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 | | 0.560140 | | 2 1 | 2 2 | 33 | | 0.738291 | | 2 1 | 4 2 | 35 | | 0.292785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.043139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041466 ******************************************************************************* -------------------------- 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 0.3350935786 9.1183601144 2 0.3369472798 9.1688018881 3 0.4089279501 11.1274955649 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.655385170146459 @@ 2 2 -106.653531469013302 @@ 2 3 -106.581550798655940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5362 % Double Excitation Contribution (+/-): 0.3881 % / 1.0757 % ||T1||/||T2|| : 8.2046 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 | | -0.442895 | | 1 2 | 3 1 | 65 | | 0.338095 | | 2 1 | 1 2 | 32 | | 0.602542 | | 2 1 | 2 2 | 33 | | -0.430864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006615 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005394 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007760 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005882 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.005961 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010425 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.008027 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010403 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010897 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014229 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.012432 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.014808 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.008151 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010339 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008830 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010656 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.006761 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008326 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.004851 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006145 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.004918 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.005011 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.005348 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009146 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010650 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008970 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010422 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011962 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014169 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012336 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.014679 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008414 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010287 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008781 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010604 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006673 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008270 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006125 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.004910 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.005004 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009975 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.012355 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.007675 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.007472 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.005857 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007123 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006763 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.006541 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010585 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.008240 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.009874 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.006051 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008016 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.006155 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007439 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.004906 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009842 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.006451 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.005715 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.004927 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009562 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008975 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.013154 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.012470 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.010222 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.009652 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.007036 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.005375 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.007323 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.005317 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006229 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.005359 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.006736 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008673 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.005841 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.007294 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.005431 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.006737 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.005784 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.004885 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.005550 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.005754 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.014205 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.017943 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.011837 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.006434 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010469 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.006295 | | 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005143 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.005467 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005790 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006524 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007717 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.005939 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.007058 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.008858 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.010504 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.008132 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.009864 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.006587 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007890 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.006120 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.007416 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.005741 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.005337 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.005015 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.006456 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008064 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006073 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007293 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.008900 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.010975 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.008234 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009961 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.006709 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.008217 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.006161 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.007553 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.005553 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.006283 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.007235 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.006909 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.008592 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006269 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008596 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.008388 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007175 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006620 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.010033 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.009155 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.008097 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.004925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.004840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5748 % Double Excitation Contribution (+/-): 0.3758 % / 1.0494 % ||T1||/||T2|| : 8.3166 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 | | 0.567292 | | 1 2 | 3 1 | 65 | | -0.425804 | | 2 1 | 1 2 | 32 | | 0.486269 | | 2 1 | 2 2 | 33 | | -0.325425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005336 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.006262 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.005038 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.008267 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.006248 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008323 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.009051 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.011363 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009759 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011911 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006934 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008323 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.007228 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.008616 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.005495 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006714 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.004965 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007399 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.008606 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007260 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008425 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009673 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.011453 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009981 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011859 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006806 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008328 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.007105 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.008569 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005399 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006683 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.004962 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006963 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.009261 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.005778 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.005635 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.005120 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.005110 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.005182 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007789 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.005675 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.007515 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.005108 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006044 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.004911 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.005731 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.012779 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008364 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.004819 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.007406 | | 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006007 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.005465 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.011663 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.011206 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.016602 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.015861 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.012997 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.012307 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.008968 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.006861 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.005139 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.009154 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.006641 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.005208 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.005885 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.007869 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.005408 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.006763 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.008526 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.010956 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.007363 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.009195 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.006885 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.008509 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.005861 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.007288 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.005323 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.004979 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.007008 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.011191 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.014465 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.009569 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.005193 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.008447 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.005112 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.004959 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.005854 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.005338 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.006740 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007982 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.006152 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.007444 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.005025 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.006026 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.005609 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.005858 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.006836 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006373 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.005082 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008301 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010347 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.007799 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.009367 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.011444 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.014078 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.010575 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.012784 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.008627 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.010534 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.007911 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.009681 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.005852 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.007116 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.005383 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.004884 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.007362 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.009310 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.005730 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.005665 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.007735 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.005160 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.010572 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.007508 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.006894 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.010328 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.008383 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.007993 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.012371 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.011379 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.010104 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.006454 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.004920 | | 2 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.005260 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.005181 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.005181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.004775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4635 % Double Excitation Contribution (+/-): 0.4485 % / 1.0879 % ||T1||/||T2|| : 8.0053 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 | | 0.588025 | | 2 1 | 2 2 | 33 | | 0.730060 | | 2 1 | 4 2 | 35 | | 0.304497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 1 | 34 3 | (-) 302 | -0.004991 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006521 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005332 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007672 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005965 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014594 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.011060 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.008937 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010580 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013488 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013730 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.012918 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015058 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007958 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009588 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008752 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010578 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.006659 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008297 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006094 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005105 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.005010 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.005268 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.008953 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010279 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.009255 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010579 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011379 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013451 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012754 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.014970 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007661 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009536 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008754 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010550 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006680 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008264 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006050 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005079 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.004986 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005386 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016752 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.021351 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013792 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007948 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.012700 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.007340 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006520 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010210 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007931 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.011531 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011372 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012515 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010434 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017190 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.014405 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017298 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010094 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013082 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010662 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012866 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007102 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (+) 6035 | -0.004971 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.006055 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006375 | | 2 1 1 1 | 8 46 1 1 | 8 46 | (-) 6038 | -0.005147 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.005346 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006255 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007628 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.006062 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.005197 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006199 | | 2 1 1 1 | 8 46 2 1 | 39 46 | (-) 6069 | -0.005006 | | 1 1 2 1 | 3 3 1 1 | 65 3 | (-) 333 | -0.004995 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.005026 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.005265 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005015 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.014177 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.018031 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.012372 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.006169 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010253 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.006502 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.005440 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.007955 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.006474 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.009348 | | 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.005457 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.006997 | | 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.005574 | | 1 1 2 1 | 40 42 1 1 | 102 42 | (+) 5596 | 0.005348 | | 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | -0.005812 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.008160 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.009949 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005858 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007420 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.005158 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005758 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006050 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005599 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006432 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.011094 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.012987 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010539 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012287 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014752 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017528 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.014371 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017237 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010740 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.013016 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.010548 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.012770 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.007983 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.009901 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005779 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007434 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.005099 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.005761 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.006046 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.006273 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.007992 | | 1 1 2 1 | 35 45 1 1 | 97 45 | (-) 5993 | -0.005163 | | 4 1 3 1 | 7 2 1 1 | 125 2 | (-) 259 | 0.005102 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008704 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.006201 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.005335 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.006592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004958 ******************************************************************************* -------------------------- 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 0.3374118665 9.1814439374 2 0.3413100580 9.2875191224 3 0.4102702167 11.1640204958 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.653066882235876 @@ 3 2 -106.649168690798533 @@ 3 3 -106.580208532103981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7077 % Double Excitation Contribution : 4.2923 % ||T1||/||T2|| : 4.7220 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 | | -0.264853 | | 1 3 | 3 1 | 81 | | 0.199948 | | 3 1 | 1 2 | 32 | | 0.716946 | | 3 1 | 2 2 | 33 | | -0.487131 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.042606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5371 % Double Excitation Contribution : 4.4629 % ||T1||/||T2|| : 4.6268 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 | | 0.680927 | | 1 3 | 3 1 | 81 | | -0.500050 | | 3 1 | 1 2 | 32 | | 0.292711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.042989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8951 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7015 % Double Excitation Contribution : 4.2985 % ||T1||/||T2|| : 4.7185 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 | | 0.560140 | | 3 1 | 2 2 | 33 | | 0.738291 | | 3 1 | 4 2 | 35 | | 0.292785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.043139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041466 ******************************************************************************* -------------------------- 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 0.3350935786 9.1183601144 2 0.3369472798 9.1688018881 3 0.4089279501 11.1274955649 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.655385170146459 @@ 3 2 -106.653531469013288 @@ 3 3 -106.581550798655954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5362 % Double Excitation Contribution (+/-): 0.3881 % / 1.0757 % ||T1||/||T2|| : 8.2046 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 | | -0.442895 | | 1 3 | 3 1 | 81 | | 0.338095 | | 3 1 | 1 2 | 32 | | 0.602542 | | 3 1 | 2 2 | 33 | | -0.430864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006615 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005394 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007760 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005882 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.005348 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010650 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010422 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014169 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.014679 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010287 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010604 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008270 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006125 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.004910 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.005004 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.005961 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010425 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008027 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010403 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010897 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014229 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012432 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.014808 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008151 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010339 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008830 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010656 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006761 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008326 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.004851 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006145 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.004918 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.005011 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009975 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.012355 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.007675 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.007472 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.005857 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007717 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.007058 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010504 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.009864 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007890 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007416 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.004906 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.005337 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008064 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007293 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.010975 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009961 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.008217 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.007553 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.005553 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.004927 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009562 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008975 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.013154 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.012470 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.010222 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.009652 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.007036 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.005375 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.006283 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.007235 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.008097 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.007323 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.005317 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.004885 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005741 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.005015 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.006909 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.005550 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.005754 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.014205 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.017943 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.011837 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.006434 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010469 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.006295 | | 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005143 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008596 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.005467 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007123 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.006763 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.006541 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.010585 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.008240 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.009874 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.006051 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008016 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.006155 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.007439 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.005790 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.008388 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009842 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.006451 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.005715 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006229 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.005359 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008673 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.007294 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.006737 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.005784 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007175 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006620 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.010033 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.009155 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.008592 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006269 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.004925 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.012336 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008414 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008781 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.006673 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006524 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.005939 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.008858 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.008132 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.006587 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.006120 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009146 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008970 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011962 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006073 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.008234 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.005841 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.006161 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.006709 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.005431 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.006456 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.008900 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.006736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.004840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5748 % Double Excitation Contribution (+/-): 0.3758 % / 1.0494 % ||T1||/||T2|| : 8.3166 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 | | 0.567292 | | 1 3 | 3 1 | 81 | | -0.425804 | | 3 1 | 1 2 | 32 | | 0.486269 | | 3 1 | 2 2 | 33 | | -0.325425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005336 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.006262 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.008606 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008425 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.011453 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011859 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008328 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.008569 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006683 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.004962 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.005038 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.008267 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.006248 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008323 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009051 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.011363 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009759 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011911 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006934 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008323 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.007228 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.008616 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005495 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006714 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.004965 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006963 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.009261 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.005778 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.005635 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.005854 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.005338 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007982 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.007444 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006026 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.005609 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.005858 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.006836 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.005082 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010347 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.009367 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.014078 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.012784 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.010534 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.009681 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.007116 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.005383 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.004884 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.005465 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.011663 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.011206 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.016602 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.015861 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.012997 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.012307 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.008968 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.006861 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.007362 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.009310 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.005730 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.005665 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.010104 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.009154 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.006641 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.005208 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006373 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.007735 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.005160 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.011191 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.014465 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.009569 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.005193 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.008447 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.005112 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.006894 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.005120 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.005110 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.005182 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007789 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.005675 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.007515 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.005108 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.006044 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.004911 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.005731 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.005181 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.010328 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.012779 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008364 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.004819 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.007406 | | 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006007 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.005139 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.007869 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.006763 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.010956 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.009195 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.008509 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.007288 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.005323 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.008383 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.007993 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.012371 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.011379 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.010572 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.007508 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.004979 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.007008 | | 3 2 1 2 | 9 27 1 1 | 9 139 | (+) 18501 | -0.005260 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.006454 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.004920 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.005181 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009981 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006806 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.007105 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.005399 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.004959 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.006740 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.006152 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.005025 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.007399 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007260 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009673 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.007799 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.010575 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.007363 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.007911 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.005861 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.005408 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.008627 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.006885 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.005852 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008301 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.005885 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.011444 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.008526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.004775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4635 % Double Excitation Contribution (+/-): 0.4485 % / 1.0879 % ||T1||/||T2|| : 8.0053 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 | | 0.588025 | | 3 1 | 2 2 | 33 | | 0.730060 | | 3 1 | 4 2 | 35 | | 0.304497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 2 1 | 34 3 | (-) 302 | -0.004995 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006521 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005332 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007672 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005965 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.005268 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010279 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010579 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013451 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.014970 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009536 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010550 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008264 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006050 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005079 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.004986 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014594 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.011060 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008937 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010580 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013488 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013730 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012918 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015058 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007958 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009588 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008752 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010578 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006659 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008297 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006094 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005105 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.005010 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005386 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016752 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.021351 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013792 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007948 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.012700 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.007340 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006520 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010210 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006432 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.012987 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012287 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017528 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017237 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013016 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012770 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007628 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.006062 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006199 | | 3 1 1 1 | 8 46 1 1 | 8 46 | (-) 6038 | -0.005006 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007102 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (+) 6066 | -0.004971 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.006055 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006375 | | 3 1 1 1 | 8 46 2 1 | 39 46 | (-) 6069 | -0.005147 | | 4 1 2 1 | 3 3 1 1 | 65 3 | (-) 333 | -0.004991 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.009901 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007434 | | 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005761 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006046 | | 1 1 3 1 | 47 2 1 1 | 125 2 | (-) 259 | 0.005102 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.005026 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.005265 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005015 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.014177 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.018031 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.012372 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.006169 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010253 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.006502 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008704 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.005440 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.007955 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.006474 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.009348 | | 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.005457 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.006997 | | 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.005574 | | 1 1 3 1 | 24 42 1 1 | 102 42 | (+) 5596 | 0.005348 | | 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | -0.005812 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.006201 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.005335 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.006592 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007931 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.011531 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011372 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012515 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010434 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017190 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.014405 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017298 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010094 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.013082 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010662 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.012866 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.008160 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.009949 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005858 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007420 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.005158 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.005758 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.006050 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.006273 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.007992 | | 1 1 3 1 | 19 45 1 1 | 97 45 | (-) 5993 | -0.005163 | | 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.005346 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.012754 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.007661 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008754 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.006680 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006255 | | 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.005197 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005599 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.011094 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010539 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014752 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.014371 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010740 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.010548 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.007983 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005779 | | 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.005099 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.008953 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.009255 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125417305 11.2258315322 2 0.4140196199 11.2660469487 3 0.4438010395 12.0764405987 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.577937018243105 @@ 4 2 -106.576459128832795 @@ 4 3 -106.546677709271705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6553 % Double Excitation Contribution : 4.3447 % ||T1||/||T2|| : 4.6922 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 | | 0.548384 | | 2 3 | 2 1 | 65 | | -0.366918 | | 3 2 | 1 1 | 33 | | 0.548384 | | 3 2 | 2 1 | 34 | | -0.366918 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010055 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009979 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009979 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010055 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011252 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.008467 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.013826 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011960 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008602 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009933 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017553 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.015374 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022770 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.008826 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009147 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013059 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009200 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012814 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024418 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023222 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.032417 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032109 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.023927 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.008551 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.023807 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017401 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012921 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012698 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.020572 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017070 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015702 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011360 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.008553 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009180 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015386 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.012855 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019195 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.008674 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021008 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025237 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017527 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011101 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020481 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.019313 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026283 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.026029 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.018592 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.018585 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013746 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010049 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009735 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013246 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015863 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.010169 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.009221 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.016591 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013887 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012385 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009029 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.008674 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021008 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012814 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024418 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023222 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.032417 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032109 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.023927 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.008551 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023807 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017401 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012921 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012698 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013246 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015863 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010169 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009221 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017553 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.015374 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022770 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.020572 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017070 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015702 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011360 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.008553 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.025237 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017527 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.008467 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.013826 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011960 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008602 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009180 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011252 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013059 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009200 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011101 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020481 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.019313 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026283 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026029 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018592 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018585 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013746 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010049 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009735 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015386 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.012855 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019195 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.016591 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013887 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012385 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009029 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.009933 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.008826 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.008338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8391 % Double Excitation Contribution : 4.1609 % ||T1||/||T2|| : 4.7993 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 | | 0.551544 | | 2 3 | 2 1 | 65 | | -0.364428 | | 3 2 | 1 1 | 33 | | -0.551544 | | 3 2 | 2 1 | 34 | | 0.364428 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010131 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010131 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010131 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010131 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011285 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.008516 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.013904 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.012028 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008514 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.014824 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.014121 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021599 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.008329 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013117 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009248 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011012 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.023279 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.022810 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.032076 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.032088 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.023871 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.008597 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023836 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.017426 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012942 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012735 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020006 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016610 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015391 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011138 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.008395 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.008845 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.014824 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.012540 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018744 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.008239 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.008747 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.021148 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025389 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017635 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011012 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020386 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.019288 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026302 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.026134 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.018687 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018702 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013844 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010138 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009812 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013197 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015769 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.010100 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009163 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.016414 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013766 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012320 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.009026 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.008239 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.008747 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021148 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011012 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023279 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.022810 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.032076 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032088 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.023871 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.008597 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023836 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017426 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012942 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012735 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013197 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015769 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010100 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009163 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014824 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.014121 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021599 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.020006 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016610 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015391 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011138 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.008395 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.025389 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017635 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.008516 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.013904 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.012028 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008514 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.008845 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011285 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013117 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009248 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011012 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020386 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.019288 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026302 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026134 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018687 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018702 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013844 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010138 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009812 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014824 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.012540 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018744 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.016414 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013766 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012320 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009026 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.008329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.008159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6636 % Double Excitation Contribution : 4.3364 % ||T1||/||T2|| : 4.6969 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 | | 0.962363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.044440 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.045689 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.047484 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.056952 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.045689 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.047484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041648 ******************************************************************************* -------------------------- 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 0.4088462725 11.1252730034 2 0.4135324191 11.2527895388 3 0.4439600276 12.0807668851 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.581632476290167 @@ 4 2 -106.576946329700135 @@ 4 3 -106.546518721169079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6470 % Double Excitation Contribution (+/-): 0.3288 % / 1.0242 % ||T1||/||T2|| : 8.5386 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 | | 0.538153 | | 2 3 | 2 1 | 65 | | -0.384324 | | 3 2 | 1 1 | 33 | | 0.538153 | | 3 2 | 2 1 | 34 | | -0.384324 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | 0.004871 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004936 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004936 | | 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | 0.004871 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005510 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.005903 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.006796 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.005009 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005867 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007633 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007385 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011254 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.004719 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006404 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005315 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011264 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011068 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015613 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015651 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011679 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011660 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008533 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006348 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006233 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010586 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008775 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008183 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005955 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006173 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.005900 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005865 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009250 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008982 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010339 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.010697 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.012402 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007112 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008596 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005359 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009189 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.006894 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.009085 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009779 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012543 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010572 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012638 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007319 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009037 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007522 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009080 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.005631 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006727 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.004928 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004769 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006037 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007015 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007153 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008368 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005359 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.004855 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.006738 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008425 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005522 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007056 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005271 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006402 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | -0.004701 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008982 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010339 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005315 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011264 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011068 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015613 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015651 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011679 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011660 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008533 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006348 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006233 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006037 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007015 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007153 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008368 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005359 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.004855 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007633 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007385 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011254 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010586 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008775 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008183 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005955 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005631 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010697 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012402 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007112 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008596 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.005903 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.006796 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.005009 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005867 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005359 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006894 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009779 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005865 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007522 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005271 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005510 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004719 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006404 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009189 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.009085 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012543 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012638 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009037 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009080 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006727 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.004928 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004769 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006173 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005900 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009250 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008425 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007056 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006402 | | 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | -0.004701 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010572 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.006738 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007319 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.004653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5790 % Double Excitation Contribution (+/-): 0.3425 % / 1.0785 % ||T1||/||T2|| : 8.3292 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 | | 0.557285 | | 2 3 | 2 1 | 65 | | -0.371216 | | 3 2 | 1 1 | 33 | | -0.557285 | | 3 2 | 2 1 | 34 | | 0.371216 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | -0.005067 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005067 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005067 | | 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | 0.005067 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005717 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006100 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007025 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.005186 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.006076 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.004901 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008688 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007697 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011388 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004889 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006632 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.006449 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012321 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.011751 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016429 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016308 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012164 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012115 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008862 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006589 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006470 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010406 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008637 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007976 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005793 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006180 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.005787 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006015 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009101 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009282 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010686 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011057 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012828 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007370 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008906 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005808 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009625 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.007365 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.009481 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010403 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.013033 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011197 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013098 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007725 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009324 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007920 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009373 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.005937 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006936 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005069 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004921 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005771 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006723 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006851 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008037 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005145 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.006799 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008131 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005633 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006813 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005303 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006140 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009282 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010686 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006449 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012321 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011751 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016429 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016308 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012164 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012115 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008862 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006589 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006470 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005771 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006723 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006851 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008037 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005145 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008688 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007697 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011388 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010406 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008637 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007976 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005793 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005937 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011057 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012828 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007370 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008906 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006100 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007025 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.005186 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.006076 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005808 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007365 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010403 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006015 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007920 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005303 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005717 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004889 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006632 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009625 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.009481 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013033 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013098 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009324 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009373 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006936 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005069 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004921 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006180 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005787 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009101 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008131 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006813 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006140 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.004901 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011197 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.006799 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007725 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.4659 % / 1.1101 % ||T1||/||T2|| : 7.9027 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 | | 0.976205 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.028822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 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 : -106.9904787487762547 Iter. 1: Coupled cluster CC3 energy : -106.9996415544272850 Iter. 2: Coupled cluster CC3 energy : -106.9992108794612591 Iter. 3: Coupled cluster CC3 energy : -106.9992995155211588 Iter. 4: Coupled cluster CC3 energy : -106.9993460428025287 Iter. 5: Coupled cluster CC3 energy : -106.9993498326823271 Iter. 6: Coupled cluster CC3 energy : -106.9993452880048181 Iter. 7: Coupled cluster CC3 energy : -106.9993465018764311 Iter. 8: Coupled cluster CC3 energy : -106.9993470140925069 Iter. 9: Coupled cluster CC3 energy : -106.9993467404969607 Iter. 10: Coupled cluster CC3 energy : -106.9993468018944043 Iter. 11: Coupled cluster CC3 energy : -106.9993468065298572 CC3 energy converged to within 0.10D-07 is -106.999346806530 Final 2-norm of the CC vector function: 8.16269643D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7011215957 Total RSTAR energy: -106.9904787488 Total CC3 energy: -106.9993468065 +--------------------------------------------+ ! 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= 0.382449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2620270098 7.1301176380 2 0.3448812893 9.3846972697 3 0.3803937221 10.3510397224 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.737319796695289 @@ 1 2 -106.654465517239302 @@ 1 3 -106.618953084455143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0888 % Double Excitation Contribution : 7.9112 % ||T1||/||T2|| : 3.4118 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 | | 0.711987 | | 1 1 | 3 2 | 59 | | -0.535534 | | 1 1 | 6 2 | 62 | | -0.211998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.060574 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.191926 Printed all double excitations greater than 0.056254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3122 % Double Excitation Contribution : 7.6878 % ||T1||/||T2|| : 3.4652 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 | | 0.797632 | | 1 1 | 4 2 | 60 | | -0.409513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.067645 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068445 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056116 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9052 Printed all single excitations greater than 0.192158 Printed all double excitations greater than 0.055454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3173 % Double Excitation Contribution : 7.6827 % ||T1||/||T2|| : 3.4665 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 | | 0.630862 | | 1 1 | 3 2 | 59 | | 0.630080 | | 1 1 | 6 2 | 62 | | 0.267437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | 0.017396 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017356 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019077 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019009 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013278 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.013000 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.022531 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.018768 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.024814 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.045881 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.012006 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.054072 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.031594 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.016804 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | 0.025949 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.015299 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.011437 | | 1 1 1 1 | 29 1 2 2 | 85 57 | 3627 | 0.018385 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.016790 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.022150 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | -0.011409 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.053994 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.051978 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.028679 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | -0.017403 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026289 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.014004 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.012596 | | 1 1 1 1 | 29 3 2 2 | 85 59 | 3629 | 0.018024 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.016139 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.020914 | | 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | 0.011351 | | 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.012279 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.013988 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022026 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.040952 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.038058 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.047872 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044726 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.029039 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.026751 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.019968 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.013916 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.019953 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.038362 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.034798 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.046960 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.041668 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.030735 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.026518 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.019746 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.014267 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.016468 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.013739 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.020635 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.016247 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014457 | | 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | 0.011228 | | 2 1 2 1 | 4 7 1 2 | 116 63 | 6733 | 0.012624 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022026 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.040952 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.038058 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.047872 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044726 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.029039 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.026751 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.019968 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.013916 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.019953 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.038362 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.034798 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.046960 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.041668 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.030735 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.026518 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.019746 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.014267 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.016468 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.013739 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.020635 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.016247 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014457 | | 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | 0.011228 | | 3 1 3 1 | 4 7 1 2 | 147 63 | 10794 | 0.012624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.011087 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= 0.380394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262031 7.130215 2 0.344883 9.384742 3 0.380398 10.351143 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 -106.618949286887513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0942 % Double Excitation Contribution : 7.9058 % ||T1||/||T2|| : 3.4130 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 | | 0.712004 | | 1 1 | 3 2 | 59 | | -0.535553 | | 1 1 | 6 2 | 62 | | -0.211998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.060542 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.191931 Printed all double excitations greater than 0.056235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3170 % Double Excitation Contribution : 7.6830 % ||T1||/||T2|| : 3.4664 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 | | 0.797657 | | 1 1 | 4 2 | 60 | | -0.409520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.067609 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068420 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056094 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3226 % Double Excitation Contribution : 7.6774 % ||T1||/||T2|| : 3.4677 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 | | 0.630885 | | 1 1 | 3 2 | 59 | | 0.630095 | | 1 1 | 6 2 | 62 | | 0.267447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | 0.017392 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017353 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019073 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019007 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013277 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.013000 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.022509 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.018754 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.024799 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.045852 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.012001 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.054054 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.031588 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.016801 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | 0.025945 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.015299 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.011436 | | 1 1 1 1 | 29 1 2 2 | 85 57 | 3627 | 0.018384 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.016778 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.022133 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | -0.011405 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.053964 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.051962 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.028675 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | -0.017400 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026284 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.014004 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.012595 | | 1 1 1 1 | 29 3 2 2 | 85 59 | 3629 | 0.018024 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.016130 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.020907 | | 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | 0.011349 | | 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.012273 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.013985 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022011 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.040927 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.038037 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.047851 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044712 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.029032 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.026748 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.019967 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.013916 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.019940 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.038339 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.034780 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.046941 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.041655 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.030729 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.026515 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.019746 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.014267 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.016460 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.013733 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.020628 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.016243 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014453 | | 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | 0.011227 | | 2 1 2 1 | 4 7 1 2 | 116 63 | 6733 | 0.012620 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022011 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.040927 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.038037 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.047851 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044712 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.029032 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.026748 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.019967 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.013916 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.019940 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.038339 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.034780 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.046941 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.041655 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.030729 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.026515 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.019746 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.014267 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.016460 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.013733 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.020628 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.016243 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014453 | | 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | 0.011227 | | 3 1 3 1 | 4 7 1 2 | 147 63 | 10794 | 0.012620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.011083 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= 0.344883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262057 7.130940 2 0.344901 9.385225 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 -106.654446137578375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1857 % Double Excitation Contribution : 7.8143 % ||T1||/||T2|| : 3.4347 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 | | 0.712374 | | 1 1 | 3 2 | 59 | | -0.535757 | | 1 1 | 6 2 | 62 | | -0.212046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.059904 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.192027 Printed all double excitations greater than 0.055908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3997 % Double Excitation Contribution : 7.6003 % ||T1||/||T2|| : 3.4867 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 | | 0.798028 | | 1 1 | 4 2 | 60 | | -0.409628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.066984 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068079 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.055649 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.055649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055137 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262124 7.132765 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.737222500164293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3809 % Double Excitation Contribution : 7.6191 % ||T1||/||T2|| : 3.4821 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 | | 0.713042 | | 1 1 | 3 2 | 59 | | -0.536274 | | 1 1 | 6 2 | 62 | | -0.212308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.058537 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.057708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055205 -------------------------- 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= 0.381508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2587979421 7.0422502356 2 0.3408873062 9.2760154616 3 0.3795920050 10.3292238921 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.740548864416283 @@ 1 2 -106.658459500320561 @@ 1 3 -106.619754801493286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.9113 % / 1.9190 % ||T1||/||T2|| : 5.8593 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 | | 0.719966 | | 1 1 | 3 2 | 59 | | -0.550952 | | 1 1 | 6 2 | 62 | | -0.210039 | | 1 1 | 7 2 | 63 | | -0.203306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007091 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007835 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009734 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007302 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010779 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008171 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007258 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007343 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.011112 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024664 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028976 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015880 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010055 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014978 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007833 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007513 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010090 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008963 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017163 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.021251 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011245 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007857 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011482 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007531 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008860 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007706 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010357 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012000 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019747 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023145 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017710 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019939 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024023 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028278 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020034 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023461 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015643 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018656 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012681 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015223 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009070 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011272 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008234 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007220 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008939 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014087 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017547 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012460 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014459 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017899 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021918 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014131 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017003 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012518 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015085 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009529 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011596 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006785 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008548 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006827 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.006770 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009024 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006918 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007330 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010357 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012000 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019747 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023145 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017710 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019939 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024023 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028278 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020034 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023461 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015643 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018656 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012681 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015223 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009070 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011272 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008234 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007220 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008939 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014087 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017547 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012460 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014459 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017899 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021918 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014131 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017003 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012518 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015085 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009529 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011596 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006785 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008548 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006827 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.006770 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009024 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006918 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2024 % Double Excitation Contribution (+/-): 0.9220 % / 1.8757 % ||T1||/||T2|| : 5.8944 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 | | 0.788834 | | 1 1 | 4 2 | 60 | | -0.426330 | | 1 1 | 6 2 | 62 | | -0.212002 | | 1 1 | 7 2 | 63 | | 0.211599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007420 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008440 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010572 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011745 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008321 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.014938 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007418 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.008330 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.015242 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007289 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.028111 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032711 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.019909 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010116 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.016006 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009551 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006900 | | 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011753 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.007757 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008473 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.013742 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.016618 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009909 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.008574 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007910 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007071 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.011641 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.012550 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021517 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023432 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.020310 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.022667 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024436 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027653 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.023925 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.027406 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013994 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016908 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013855 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016452 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.010052 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012337 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.008578 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011047 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012183 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009107 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011596 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.013004 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.014693 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011604 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014138 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007833 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.009326 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.007244 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008735 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.006799 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007009 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007247 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.011641 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.012550 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021517 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023432 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.020310 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.022667 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024436 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027653 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.023925 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.027406 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013994 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016908 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013855 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016452 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.010052 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012337 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.008578 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011047 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012183 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009107 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011596 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.013004 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.014693 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011604 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014138 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007833 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.009326 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.007244 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008735 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.006799 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007009 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.006690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9649 % Double Excitation Contribution (+/-): 0.9999 % / 2.0353 % ||T1||/||T2|| : 5.6522 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 | | 0.652518 | | 1 1 | 3 2 | 59 | | 0.635104 | | 1 1 | 6 2 | 62 | | 0.277164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007191 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009156 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.008546 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009958 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009473 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009160 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.022672 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.029600 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028373 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016172 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008839 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013579 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007820 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009524 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.008871 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.011829 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.021082 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.025681 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.014588 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.008586 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.013040 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.007172 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.009064 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.011639 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010778 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010537 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010979 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020083 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020588 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018462 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019531 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022950 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024315 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020714 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023105 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013021 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014868 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011879 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013806 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008547 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010313 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007198 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.009631 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010444 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.017127 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.019934 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015652 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017661 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.020082 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.024143 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.017989 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.020999 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012781 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015661 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.011093 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.013391 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007995 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.009966 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.007190 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | 0.007328 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | 0.008325 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007031 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.008670 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.010684 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | -0.007016 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.008426 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.007472 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.007303 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010537 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010979 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020083 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020588 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018462 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019531 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022950 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024315 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020714 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023105 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013021 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014868 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011879 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013806 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008547 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010313 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007198 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.009631 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010444 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.017127 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.019934 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015652 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017661 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.020082 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.024143 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.017989 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.020999 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012781 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015661 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.011093 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.013391 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007995 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.009966 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.007190 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | 0.007328 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | 0.008325 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007031 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.008670 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.010684 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | -0.007016 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.008426 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.007472 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.007303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.006969 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= 0.379592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258778 7.041700 2 0.340868 9.275483 3 0.379571 10.328650 Converged root to diff. 0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.619775904020827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.9113 % / 1.9191 % ||T1||/||T2|| : 5.8592 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 | | 0.719975 | | 1 1 | 3 2 | 59 | | -0.550947 | | 1 1 | 6 2 | 62 | | -0.210039 | | 1 1 | 7 2 | 63 | | -0.203301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007091 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007835 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009734 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007301 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010779 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008171 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007259 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007343 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.011112 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024664 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028977 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015880 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010055 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014978 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007834 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007513 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010090 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008963 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017163 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.021250 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011244 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007857 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011482 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007531 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008860 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007706 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010357 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012000 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019747 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023145 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017710 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019940 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024023 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028278 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020035 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023461 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015644 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018656 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012681 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015223 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009070 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011273 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008234 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007220 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008939 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014087 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017546 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012460 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014459 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017898 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021918 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014130 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017003 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012518 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015085 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009529 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011596 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006785 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008548 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006827 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.006770 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009024 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006918 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007330 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010357 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012000 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019747 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023145 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017710 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019940 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024023 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028278 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020035 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023461 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015644 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018656 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012681 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015223 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009070 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011273 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008234 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007220 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008939 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014087 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017546 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012460 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014459 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017898 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021918 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014130 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017003 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012518 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015085 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009529 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011596 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006785 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008548 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006827 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.006770 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009024 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006918 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2024 % Double Excitation Contribution (+/-): 0.9220 % / 1.8756 % ||T1||/||T2|| : 5.8945 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 | | 0.788837 | | 1 1 | 4 2 | 60 | | -0.426332 | | 1 1 | 6 2 | 62 | | -0.211999 | | 1 1 | 7 2 | 63 | | 0.211601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007420 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008441 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010572 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011745 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008321 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.014938 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007418 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.008330 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.015242 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007289 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.028111 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032711 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.019909 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010116 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.016006 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009552 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006900 | | 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011753 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.007757 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008472 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.013742 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.016618 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009909 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.008574 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007910 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007071 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.011641 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.012550 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021517 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023432 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.020310 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.022667 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024436 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027653 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.023925 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.027406 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013994 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016908 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013855 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016452 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.010052 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012337 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.008578 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011047 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012183 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009107 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011596 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.013004 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.014693 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011604 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014138 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007833 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.009326 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.007244 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008735 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.006799 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007009 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007247 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.011641 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.012550 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021517 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023432 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.020310 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.022667 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024436 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027653 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.023925 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.027406 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013994 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016908 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013855 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016452 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.010052 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012337 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.008578 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011047 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012183 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009107 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011596 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.013004 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.014693 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011604 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014138 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007833 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.009326 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.007244 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008735 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.006799 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007009 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.006690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9649 % Double Excitation Contribution (+/-): 0.9999 % / 2.0353 % ||T1||/||T2|| : 5.6522 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 | | 0.652509 | | 1 1 | 3 2 | 59 | | 0.635111 | | 1 1 | 6 2 | 62 | | 0.277165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007191 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009156 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.008546 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009958 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009473 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009160 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.022672 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.029600 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028373 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016172 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008839 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013579 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007820 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009524 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.008871 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.011829 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.021082 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.025681 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.014588 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.008586 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.013040 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.007172 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.009064 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.011639 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010778 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010537 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010979 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020082 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020588 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018462 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019531 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022950 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024315 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020714 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023104 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013020 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014868 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011879 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013806 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008547 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010313 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007198 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.009631 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010444 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.017127 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.019934 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015652 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017662 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.020083 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.024144 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.017989 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.021000 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012782 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015662 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.011093 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.013392 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007995 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.009966 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.007190 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | 0.007328 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | 0.008325 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007031 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.008671 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.010684 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | -0.007016 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.008426 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.007472 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.007303 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010537 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010979 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020082 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020588 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018462 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019531 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022950 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024315 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020714 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023104 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013020 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014868 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011879 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013806 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008547 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010313 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007198 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.009631 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010444 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.017127 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.019934 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015652 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017662 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.020083 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.024144 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.017989 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.021000 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012782 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015662 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.011093 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.013392 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007995 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.009966 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.007190 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | 0.007328 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | 0.008325 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007031 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.008671 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.010684 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | -0.007016 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.008426 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.007472 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.007303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.006969 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= 0.340868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258791 7.042070 2 0.340879 9.275784 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 -106.658468018842029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2086 % Double Excitation Contribution (+/-): 0.8965 % / 1.8948 % ||T1||/||T2|| : 5.9013 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 | | 0.720096 | | 1 1 | 3 2 | 59 | | -0.551009 | | 1 1 | 6 2 | 62 | | -0.210007 | | 1 1 | 7 2 | 63 | | -0.203389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007060 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007818 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009701 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007277 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010760 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008155 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007261 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007225 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010978 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024372 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028785 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015834 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010020 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014945 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007828 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007509 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010101 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008854 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016968 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.021114 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011213 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007830 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011455 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007537 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008764 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007656 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010180 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011821 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019457 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.022850 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017482 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019716 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023770 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028018 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.019894 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023319 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015550 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018556 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012653 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015192 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009061 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011262 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008234 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007104 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008816 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013891 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017340 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012307 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014307 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017721 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021733 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014035 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016905 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012446 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015010 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009505 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011572 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006776 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008539 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006751 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.006705 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008956 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006887 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007288 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010180 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011821 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019457 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.022850 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017482 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019716 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023770 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028018 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.019894 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023319 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015550 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018556 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012653 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015192 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009061 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011262 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008234 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007104 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008816 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013891 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017340 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012307 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014307 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017721 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021733 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014035 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016905 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012446 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015010 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009505 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011572 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006776 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008539 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006751 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.006705 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008956 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006887 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.006683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2407 % Double Excitation Contribution (+/-): 0.9072 % / 1.8522 % ||T1||/||T2|| : 5.9364 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 | | 0.788952 | | 1 1 | 4 2 | 60 | | -0.426312 | | 1 1 | 6 2 | 62 | | -0.212118 | | 1 1 | 7 2 | 63 | | 0.211610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007391 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008425 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010538 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011726 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008324 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.014674 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007295 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.008224 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.014990 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007242 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.027793 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032513 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.019856 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010082 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.015971 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009543 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006897 | | 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011765 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.007639 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008370 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.013591 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.016522 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009885 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.008556 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007871 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007044 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.011451 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.012372 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021212 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023139 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.020067 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.022433 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024177 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027398 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.023766 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.027249 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013907 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016818 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013822 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016419 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.010040 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012324 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.008578 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010906 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012046 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.008998 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011485 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012882 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.014572 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011532 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014064 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007788 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.009280 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.007227 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008718 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.006765 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.006979 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007222 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.011451 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.012372 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021212 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023139 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.020067 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.022433 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024177 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027398 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.023766 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.027249 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013907 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016818 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013822 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016419 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.010040 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012324 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.008578 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010906 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012046 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.008998 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011485 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012882 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.014572 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011532 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014064 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007788 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.009280 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.007227 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008718 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.006765 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.006979 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.006645 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258787 7.041948 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.740559962983752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2810 % Double Excitation Contribution (+/-): 0.8685 % / 1.8505 % ||T1||/||T2|| : 5.9815 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 | | 0.720226 | | 1 1 | 3 2 | 59 | | -0.551245 | | 1 1 | 6 2 | 62 | | -0.210107 | | 1 1 | 7 2 | 63 | | -0.203616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007004 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007785 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009640 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007236 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010723 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008132 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007262 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007006 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010737 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.023826 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028423 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015745 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.009949 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014878 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007808 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007495 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010116 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008660 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016606 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020866 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011157 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007779 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011410 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007550 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008584 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007570 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009848 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011497 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018911 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.022313 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017058 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019307 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023284 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027538 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.019624 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023055 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015358 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018365 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012586 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015127 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009034 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011235 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008227 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006875 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008589 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013515 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016963 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012017 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014028 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017382 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021397 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.013855 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016730 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012306 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.014871 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009460 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011529 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006759 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008522 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006613 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008833 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006834 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007210 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009848 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011497 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018911 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.022313 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017058 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019307 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023284 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027538 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.019624 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023055 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015358 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018365 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012586 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015127 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009034 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011235 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008227 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006875 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008589 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013515 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016963 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012017 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014028 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017382 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021397 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.013855 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016730 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012306 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.014871 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009460 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011529 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006759 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008522 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006613 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008833 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006834 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.006596 ******************************************************************************* -------------------------- 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= 0.410270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3360528441 9.1444630545 2 0.3402349035 9.2582626821 3 0.4084056040 11.1132818036 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.663293962472366 @@ 2 2 -106.659111902981977 @@ 2 3 -106.590941202541288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5271 % Double Excitation Contribution : 7.4729 % ||T1||/||T2|| : 3.5188 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 | | -0.209718 | | 2 1 | 1 2 | 32 | | 0.725313 | | 2 1 | 2 2 | 33 | | -0.490961 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.056500 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.060215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.192382 Printed all double excitations greater than 0.054673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6523 % Double Excitation Contribution : 7.3477 % ||T1||/||T2|| : 3.5510 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 | | 0.687227 | | 1 2 | 3 1 | 65 | | -0.507292 | | 2 1 | 1 2 | 32 | | 0.233234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8874 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4085 % Double Excitation Contribution : 7.5915 % ||T1||/||T2|| : 3.4889 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 | | 0.546421 | | 2 1 | 2 2 | 33 | | 0.727543 | | 2 1 | 4 2 | 35 | | 0.289542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058376 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.055649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055105 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= 0.408406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336055 9.144511 2 0.340232 9.258176 3 0.408409 11.113370 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.590937954781907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5313 % Double Excitation Contribution : 7.4687 % ||T1||/||T2|| : 3.5198 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 | | -0.209757 | | 2 1 | 1 2 | 32 | | 0.725317 | | 2 1 | 2 2 | 33 | | -0.490969 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.056471 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.060196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.054658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6523 % Double Excitation Contribution : 7.3477 % ||T1||/||T2|| : 3.5510 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 | | 0.687193 | | 1 2 | 3 1 | 65 | | -0.507266 | | 2 1 | 1 2 | 32 | | 0.233351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8874 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4132 % Double Excitation Contribution : 7.5868 % ||T1||/||T2|| : 3.4901 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 | | 0.546440 | | 2 1 | 2 2 | 33 | | 0.727559 | | 2 1 | 4 2 | 35 | | 0.289548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058358 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.055630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055088 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= 0.340232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336069 9.144909 2 0.340229 9.258110 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.659117501173483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6802 % Double Excitation Contribution : 7.3198 % ||T1||/||T2|| : 3.5583 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 | | -0.212560 | | 2 1 | 1 2 | 32 | | 0.725132 | | 2 1 | 2 2 | 33 | | -0.490699 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.055351 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.059528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.192541 Printed all double excitations greater than 0.054110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7830 % Double Excitation Contribution : 7.2170 % ||T1||/||T2|| : 3.5856 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 | | 0.686970 | | 1 2 | 3 1 | 65 | | -0.507008 | | 2 1 | 1 2 | 32 | | 0.236237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.058559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8878 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336075 9.145072 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.663271598973125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6892 % Double Excitation Contribution : 7.3108 % ||T1||/||T2|| : 3.5607 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 | | -0.212559 | | 2 1 | 1 2 | 32 | | 0.725151 | | 2 1 | 2 2 | 33 | | -0.490734 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.055292 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.059488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9047 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054077 ******************************************************************************* -------------------------- 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= 0.408928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3341652890 9.0931000678 2 0.3369866344 9.1698727813 3 0.4072279532 11.0812362968 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.665181517561024 @@ 2 2 -106.662360172166586 @@ 2 3 -106.592118853285953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3014 % Double Excitation Contribution (+/-): 0.7978 % / 1.9008 % ||T1||/||T2|| : 6.0047 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 | | -0.302881 | | 1 2 | 3 1 | 65 | | 0.232586 | | 2 1 | 1 2 | 32 | | 0.691953 | | 2 1 | 2 2 | 33 | | -0.487818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006884 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009434 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007475 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010339 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007130 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010689 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012815 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021051 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015996 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019580 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020777 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025573 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020625 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023510 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013355 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016183 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012315 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014478 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008944 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010831 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007648 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010574 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011349 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019663 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021439 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018008 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019682 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022817 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025616 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020506 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023392 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013701 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016150 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012190 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014415 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008792 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010762 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007621 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017850 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019015 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010225 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009886 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006653 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013511 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007679 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012121 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011771 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017754 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013093 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014970 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009654 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012049 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008491 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009864 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007135 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009631 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009681 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008855 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012349 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010808 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008637 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007427 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006874 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007166 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008663 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006623 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.012084 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009675 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.012332 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008085 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.027032 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028760 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016331 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009247 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014180 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008019 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007093 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007373 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006847 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007492 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.013149 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014514 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011332 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012634 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015937 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017919 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012937 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015047 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010340 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011962 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008293 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009833 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007315 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007784 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009032 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006938 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007830 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009552 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011111 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007877 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009123 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007350 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007651 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006981 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009167 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009068 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006596 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009907 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008569 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008750 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010266 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007204 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009377 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007913 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.006571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5322 % Double Excitation Contribution (+/-): 0.6959 % / 1.7719 % ||T1||/||T2|| : 6.2866 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 | | 0.653561 | | 1 2 | 3 1 | 65 | | -0.491195 | | 2 1 | 1 2 | 32 | | 0.335823 | | 2 1 | 2 2 | 33 | | -0.215674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006630 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010148 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.007446 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009450 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010513 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012350 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009650 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011383 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006948 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007854 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007043 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009547 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010408 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008755 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009559 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011078 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012443 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009974 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011359 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006652 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007859 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007002 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008314 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007781 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006688 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.021055 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.011920 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.006978 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.010117 | | 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006967 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010441 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020508 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018780 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.026418 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.023136 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018544 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.015959 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011223 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.008350 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006706 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011859 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008312 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006366 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007391 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011752 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014509 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010255 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012011 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015135 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018300 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011699 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013967 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.010683 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012690 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007971 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009693 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006787 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007435 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007569 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006807 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010189 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.006707 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.012861 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.013938 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.007947 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006881 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.006411 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.007061 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007941 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006616 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.008161 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008957 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007232 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008737 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010102 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016776 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019460 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014945 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016891 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.020615 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.023949 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.017000 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.019692 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.013498 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.015848 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010797 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.012930 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007606 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009101 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.006635 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.006558 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007275 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014777 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015088 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008037 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007698 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.007325 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.016945 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011224 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.006347 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.018479 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013001 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.009510 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006954 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.010179 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020931 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007317 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014702 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013313 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019542 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016473 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014381 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009008 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006833 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006372 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0984 % Double Excitation Contribution (+/-): 0.9355 % / 1.9661 % ||T1||/||T2|| : 5.7848 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 | | 0.577823 | | 2 1 | 2 2 | 33 | | 0.728920 | | 2 1 | 4 2 | 35 | | 0.304056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009329 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.027574 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.019138 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015312 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017546 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022763 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021758 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.018555 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020919 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011306 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013037 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010421 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012386 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007506 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009270 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.009294 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009881 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016931 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018315 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016227 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017510 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019053 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021395 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018454 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020786 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010790 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012954 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010445 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012340 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007548 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009233 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007896 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027095 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029230 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016347 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009827 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014867 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007134 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010251 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012896 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.020275 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.019684 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019773 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016551 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026280 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.020597 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023458 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.013923 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017504 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012826 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.015055 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010016 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (+) 6035 | -0.006895 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007717 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.008032 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.007269 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.008291 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.009341 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010774 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007817 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006873 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007917 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.010236 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008589 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010383 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007560 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.023691 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.025111 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014784 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007640 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.011936 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007118 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.007073 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.009763 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007748 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010761 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.007359 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.009348 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011199 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008033 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010607 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011417 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019962 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021930 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.017803 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.019606 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023751 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026768 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.020354 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.023446 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014936 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017474 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012630 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014975 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.009093 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.011146 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008037 | | 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007816 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009584 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.010440 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008578 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.011911 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.009473 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.012368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.006814 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= 0.407228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334149 9.092650 2 0.336972 9.169481 3 0.407228 11.081247 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.592118457714150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3013 % Double Excitation Contribution (+/-): 0.7979 % / 1.9008 % ||T1||/||T2|| : 6.0046 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 | | -0.302604 | | 1 2 | 3 1 | 65 | | 0.232379 | | 2 1 | 1 2 | 32 | | 0.692120 | | 2 1 | 2 2 | 33 | | -0.487875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006886 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009436 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007477 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010342 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007132 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010692 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012820 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021057 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.016001 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019585 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020783 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025580 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020630 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023516 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013359 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016187 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012318 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014481 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008946 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010834 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007650 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010577 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011352 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019669 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021445 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018013 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019687 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022823 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025623 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020511 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023399 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013704 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016154 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012193 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014418 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008794 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010765 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007623 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017851 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019016 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010226 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009887 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006654 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013511 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007678 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012122 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011772 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017755 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013094 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014972 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009656 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012050 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008492 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009865 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007137 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006571 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009622 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009672 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008847 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012338 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010798 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008629 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007420 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006868 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007160 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008656 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006617 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.012087 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009678 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.012336 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008087 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.027040 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028767 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016336 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009249 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014183 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008021 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007093 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007374 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006847 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007493 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.013150 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014515 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011333 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012635 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015938 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017921 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012938 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015048 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010341 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011963 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008294 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009834 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007316 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007777 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009024 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006932 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007823 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009543 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011101 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007870 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009115 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007343 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007645 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006975 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009160 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009060 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006590 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009910 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008569 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008750 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010258 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007198 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009368 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007907 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.006571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5322 % Double Excitation Contribution (+/-): 0.6959 % / 1.7719 % ||T1||/||T2|| : 6.2867 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 | | 0.653606 | | 1 2 | 3 1 | 65 | | -0.491233 | | 2 1 | 1 2 | 32 | | 0.335705 | | 2 1 | 2 2 | 33 | | -0.215613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006626 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010143 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.007442 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009446 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010508 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012345 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009645 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011378 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006945 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007851 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007040 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009543 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010403 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008750 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009555 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011073 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012437 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009969 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011355 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006649 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007856 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007000 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008313 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007780 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006687 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.021057 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.011921 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.006979 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.010118 | | 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006968 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010442 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020509 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018781 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.026420 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.023138 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018546 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.015960 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011224 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.008351 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006707 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011860 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008313 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006367 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007392 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011753 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014510 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010256 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012012 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015136 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018302 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011700 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013968 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.010684 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012691 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007972 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009694 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006787 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007436 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007569 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006807 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010190 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.006708 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.012854 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.013932 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.007944 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006879 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.006411 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.007060 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007940 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006614 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.008162 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008958 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007232 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008738 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010103 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016777 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019462 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014946 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016893 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.020617 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.023950 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.017002 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.019693 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.013499 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.015850 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010798 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.012931 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007606 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009102 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.006636 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.006558 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007275 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014778 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015089 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008037 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007699 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.007326 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.016946 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011225 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.006347 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.018480 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013002 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.009511 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006954 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.010180 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020933 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007318 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014703 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013314 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019544 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016474 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014382 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009008 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006834 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006373 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1001 % Double Excitation Contribution (+/-): 0.9349 % / 1.9650 % ||T1||/||T2|| : 5.7865 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 | | 0.577858 | | 2 1 | 2 2 | 33 | | 0.728902 | | 2 1 | 4 2 | 35 | | 0.304063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009323 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.027560 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.019128 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015304 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017538 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022755 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021752 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.018550 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020914 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011303 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013036 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010420 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012386 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007505 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009270 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.009289 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009875 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016923 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018306 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016219 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017502 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019047 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021389 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018449 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020782 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010790 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012953 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010445 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012340 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007548 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009233 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007892 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027081 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029219 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016345 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009824 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014864 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007133 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010252 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012889 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.020266 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.019676 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019766 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016545 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026271 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.020592 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023452 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.013921 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017500 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012824 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.015054 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010014 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (+) 6035 | -0.006896 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007717 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.008031 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.007266 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.008289 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.009338 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010772 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007817 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006872 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007916 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.010229 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008582 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010375 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007557 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.023677 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.025103 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014783 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007640 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.011936 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007119 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.007070 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.009760 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007745 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010758 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.007358 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.009347 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011199 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008033 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010602 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011411 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019953 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021919 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.017795 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.019597 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023742 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026759 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.020347 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.023440 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014932 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017471 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012628 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014974 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.009091 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.011146 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008038 | | 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007813 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009583 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.010440 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008579 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.011903 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.009468 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.012360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.006812 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= 0.336972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334163 9.093047 2 0.336930 9.168338 Converged root to diff. 0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.662416579188346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3644 % Double Excitation Contribution (+/-): 0.7766 % / 1.8590 % ||T1||/||T2|| : 6.0780 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 | | -0.306714 | | 1 2 | 3 1 | 65 | | 0.235458 | | 2 1 | 1 2 | 32 | | 0.690375 | | 2 1 | 2 2 | 33 | | -0.486641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006820 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009357 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007432 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010283 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007116 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010369 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012465 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020530 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015620 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019166 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020342 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025098 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020328 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023210 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013172 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015986 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012230 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014386 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008901 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010781 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007625 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010242 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011034 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019118 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020912 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.017575 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019262 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022333 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025133 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020207 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023090 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013512 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015951 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012106 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014323 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008750 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010713 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007598 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017492 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018779 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010155 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006568 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009826 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006647 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013216 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007518 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011886 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011560 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017477 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012922 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014799 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009538 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011921 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008434 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009805 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007064 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006499 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009635 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009660 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008845 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012368 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010861 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008691 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007500 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006836 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007144 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008661 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006645 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.011692 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009396 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.011956 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007943 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.026422 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028370 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016211 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009167 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014090 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007985 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007056 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007340 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006652 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007309 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012827 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014205 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011080 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012389 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015642 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017628 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012764 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014870 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010214 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011831 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008238 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009775 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007283 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007703 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008972 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006885 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007792 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009514 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011097 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007888 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009151 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007383 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007579 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006989 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009045 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009045 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006582 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009900 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008340 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008532 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010159 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007195 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006500 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009395 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007953 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5832 % Double Excitation Contribution (+/-): 0.6793 % / 1.7375 % ||T1||/||T2|| : 6.3543 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 | | 0.652228 | | 1 2 | 3 1 | 65 | | -0.490157 | | 2 1 | 1 2 | 32 | | 0.339332 | | 2 1 | 2 2 | 33 | | -0.218119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006528 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010014 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.007363 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009366 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010418 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012270 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009634 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011381 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006935 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007857 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007088 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009402 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010283 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008654 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009476 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010982 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012365 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009954 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011356 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006644 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007862 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007047 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007273 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008328 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007755 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006704 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.020761 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.011828 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.006922 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.010057 | | 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006966 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010212 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020132 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018477 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.026067 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.022914 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018389 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.015882 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011184 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.008330 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006675 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011803 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008283 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006350 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007223 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011475 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014227 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010038 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.011794 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.014876 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018038 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011553 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013817 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.010568 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012572 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007925 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009643 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006762 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007237 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007471 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006770 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010100 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.006651 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.012728 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.013924 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.007989 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006925 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.006363 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.007028 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007922 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006630 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.008103 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008914 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007231 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008491 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.009860 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016366 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019057 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014620 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016571 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.020241 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.023577 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.016778 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.019468 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.013343 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.015691 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010732 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.012860 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007575 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009067 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.006620 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.006303 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007037 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014437 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.014891 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.007979 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007654 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.007237 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.016482 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.010925 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.006292 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.018180 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.012799 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.009144 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006718 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.009835 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020428 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007159 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014444 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013106 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019293 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016321 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014266 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.008949 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006791 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006350 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.006218 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334180 9.093491 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.665167163512791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3670 % Double Excitation Contribution (+/-): 0.7758 % / 1.8572 % ||T1||/||T2|| : 6.0811 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 | | -0.306705 | | 1 2 | 3 1 | 65 | | 0.235461 | | 2 1 | 1 2 | 32 | | 0.690358 | | 2 1 | 2 2 | 33 | | -0.486670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006815 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009352 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007426 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010277 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007112 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010359 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012454 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020512 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015606 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019149 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020328 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025082 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020317 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023198 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013168 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015981 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012226 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014382 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008898 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010779 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007624 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010233 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011023 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019103 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020893 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.017562 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019246 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022320 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025118 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020197 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023078 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013508 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015947 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012102 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014320 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008747 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010710 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007597 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017480 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018770 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010152 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006565 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009822 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006645 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013208 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007512 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011879 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011551 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017467 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012914 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014792 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009532 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011916 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008431 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009802 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007062 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006499 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009630 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009654 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008838 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012361 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010857 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008689 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007499 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006832 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007140 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008657 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006644 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.011680 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009387 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.011945 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007935 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.026400 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028352 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016205 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009163 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014085 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007984 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007052 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007338 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006649 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007304 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012820 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014195 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011076 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012383 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015634 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017619 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012759 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014864 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010210 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011827 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008235 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009772 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007281 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007698 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008965 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006880 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007788 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009509 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011091 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007884 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009148 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007381 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007575 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006986 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009037 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009041 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006579 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009898 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008334 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008525 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010152 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007192 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006496 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009391 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007951 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.006491 ******************************************************************************* -------------------------- 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= 0.410270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3360528441 9.1444630545 2 0.3402349035 9.2582626821 3 0.4084056040 11.1132818036 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.663293962472366 @@ 3 2 -106.659111902981962 @@ 3 3 -106.590941202541302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5271 % Double Excitation Contribution : 7.4729 % ||T1||/||T2|| : 3.5188 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 | | -0.209718 | | 3 1 | 1 2 | 32 | | 0.725313 | | 3 1 | 2 2 | 33 | | -0.490961 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.056500 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.060215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.192382 Printed all double excitations greater than 0.054673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6523 % Double Excitation Contribution : 7.3477 % ||T1||/||T2|| : 3.5510 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 | | 0.687227 | | 1 3 | 3 1 | 81 | | -0.507292 | | 3 1 | 1 2 | 32 | | 0.233234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8874 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4085 % Double Excitation Contribution : 7.5915 % ||T1||/||T2|| : 3.4889 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 | | 0.546421 | | 3 1 | 2 2 | 33 | | 0.727543 | | 3 1 | 4 2 | 35 | | 0.289542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058376 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.055649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055105 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= 0.408406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336055 9.144511 2 0.340232 9.258176 3 0.408409 11.113370 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.590937954781921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5313 % Double Excitation Contribution : 7.4687 % ||T1||/||T2|| : 3.5198 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 | | -0.209757 | | 3 1 | 1 2 | 32 | | 0.725317 | | 3 1 | 2 2 | 33 | | -0.490969 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.056471 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.060196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.054658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6523 % Double Excitation Contribution : 7.3477 % ||T1||/||T2|| : 3.5510 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 | | 0.687193 | | 1 3 | 3 1 | 81 | | -0.507266 | | 3 1 | 1 2 | 32 | | 0.233351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8874 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4132 % Double Excitation Contribution : 7.5868 % ||T1||/||T2|| : 3.4901 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 | | 0.546440 | | 3 1 | 2 2 | 33 | | 0.727559 | | 3 1 | 4 2 | 35 | | 0.289548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058358 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.055630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055088 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= 0.340232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336069 9.144909 2 0.340229 9.258110 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.659117501173469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6802 % Double Excitation Contribution : 7.3198 % ||T1||/||T2|| : 3.5583 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 | | -0.212560 | | 3 1 | 1 2 | 32 | | 0.725132 | | 3 1 | 2 2 | 33 | | -0.490699 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.055351 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.059528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.192541 Printed all double excitations greater than 0.054110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7830 % Double Excitation Contribution : 7.2170 % ||T1||/||T2|| : 3.5856 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 | | 0.686970 | | 1 3 | 3 1 | 81 | | -0.507008 | | 3 1 | 1 2 | 32 | | 0.236237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.058559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8878 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336075 9.145072 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.663271598973125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6892 % Double Excitation Contribution : 7.3108 % ||T1||/||T2|| : 3.5607 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 | | -0.212559 | | 3 1 | 1 2 | 32 | | 0.725151 | | 3 1 | 2 2 | 33 | | -0.490734 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.055292 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.059488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9047 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054077 ******************************************************************************* -------------------------- 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= 0.408928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3341652890 9.0931000678 2 0.3369866344 9.1698727813 3 0.4072279532 11.0812362968 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.665181517561024 @@ 3 2 -106.662360172166572 @@ 3 3 -106.592118853285967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3014 % Double Excitation Contribution (+/-): 0.7978 % / 1.9008 % ||T1||/||T2|| : 6.0047 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 | | -0.302881 | | 1 3 | 3 1 | 81 | | 0.232586 | | 3 1 | 1 2 | 32 | | 0.691953 | | 3 1 | 2 2 | 33 | | -0.487818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006884 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009434 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007475 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010339 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007130 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011349 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021439 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019682 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025616 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023392 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016150 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014415 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010762 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007621 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010689 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012815 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021051 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015996 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019580 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020777 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025573 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020625 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023510 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013355 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016183 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012315 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014478 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008944 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010831 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007648 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017850 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019015 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010225 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009886 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006653 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007492 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014514 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012634 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017919 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015047 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011962 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009833 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007135 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009032 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007830 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011111 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009123 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007350 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009681 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008855 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012349 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010808 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008637 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007427 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007651 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006981 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006853 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007315 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009167 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.012084 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009675 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.012332 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008085 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.027032 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028760 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016331 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009247 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014180 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008019 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009907 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007093 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008569 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008750 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013511 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007679 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012121 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011771 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017754 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013093 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014970 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009654 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012049 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008491 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009864 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007373 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010266 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009631 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006874 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008663 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006623 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007204 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009377 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007913 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009068 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006596 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020506 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013701 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012190 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008792 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006847 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.013149 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011332 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015937 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012937 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010340 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008293 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010574 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019663 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.018008 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022817 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006938 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007877 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007784 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009552 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.006571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5322 % Double Excitation Contribution (+/-): 0.6959 % / 1.7719 % ||T1||/||T2|| : 6.2866 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 | | 0.653561 | | 1 3 | 3 1 | 81 | | -0.491195 | | 3 1 | 1 2 | 32 | | 0.335823 | | 3 1 | 2 2 | 33 | | -0.215674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010408 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009559 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012443 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011359 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007859 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007002 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006630 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010148 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007446 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009450 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010513 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012350 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009650 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011383 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006948 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007854 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007043 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008314 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006411 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007941 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006616 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.008161 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008957 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010102 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019460 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016891 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.023949 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.019692 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.015848 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.012930 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009101 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.006635 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010441 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020508 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018780 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.026418 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.023136 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018544 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.015959 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011223 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.008350 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.006558 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007275 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014777 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015088 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008037 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007698 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014381 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011859 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008312 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006366 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007435 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.006347 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007232 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.016945 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011224 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.012861 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.013938 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.007947 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006881 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007781 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006688 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006372 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.009510 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006954 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.010179 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020931 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.021055 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.011920 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.006978 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.010117 | | 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006967 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006706 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007391 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014509 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012011 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018300 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013967 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012690 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009693 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006787 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007317 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014702 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013313 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019542 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016473 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007569 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.007325 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.018479 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013001 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006807 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010189 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.006707 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009008 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006833 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006372 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009974 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006652 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.007061 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009547 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008755 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011078 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014945 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.017000 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011699 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010797 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007971 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008737 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010255 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.013498 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.010683 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007606 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016776 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011752 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.020615 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0984 % Double Excitation Contribution (+/-): 0.9355 % / 1.9661 % ||T1||/||T2|| : 5.7848 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 | | 0.577823 | | 3 1 | 2 2 | 33 | | 0.728920 | | 3 1 | 4 2 | 35 | | 0.304056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009881 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018315 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017510 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021395 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020786 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012954 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012340 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009233 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009329 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.027574 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.019138 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015312 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017546 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022763 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021758 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018555 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020919 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011306 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013037 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010421 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012386 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007506 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009270 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007896 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027095 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029230 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016347 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009827 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014867 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007134 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010251 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011417 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021930 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019606 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026768 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023446 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017474 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014975 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010774 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007817 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007917 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010016 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (+) 6066 | -0.006895 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007717 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.008032 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011146 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008037 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.010236 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008589 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010383 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007560 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.023691 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.025111 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014784 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007640 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.011936 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007118 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008578 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.007073 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.009763 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007748 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010761 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.007359 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.011911 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.009473 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.012368 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012896 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.020275 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.019684 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.019773 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016551 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.026280 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.020597 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.023458 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.013923 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017504 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012826 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.015055 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.009348 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.011199 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008033 | | 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007816 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009584 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.010440 | | 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.008291 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018454 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010790 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010445 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007548 | | 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.007269 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.009341 | | 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006873 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010607 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019962 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.017803 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023751 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.020354 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014936 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012630 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.009093 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.009294 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016931 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.016227 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.019053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.006814 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= 0.407228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334149 9.092650 2 0.336972 9.169481 3 0.407228 11.081247 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.592118457714164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3013 % Double Excitation Contribution (+/-): 0.7979 % / 1.9008 % ||T1||/||T2|| : 6.0046 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 | | -0.302604 | | 1 3 | 3 1 | 81 | | 0.232379 | | 3 1 | 1 2 | 32 | | 0.692120 | | 3 1 | 2 2 | 33 | | -0.487875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006886 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009436 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007477 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010342 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007132 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011352 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021445 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019687 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025623 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023399 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016154 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014418 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010765 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007623 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010692 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012820 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021057 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016001 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019585 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020783 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025580 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020630 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023516 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013359 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016187 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012318 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014481 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008946 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010834 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007650 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017851 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019016 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010226 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009887 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006654 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007493 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014515 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012635 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017921 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015048 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011963 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009834 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007137 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006571 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009024 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007823 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011101 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009115 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007343 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009672 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008847 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012338 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010798 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008629 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007420 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007645 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006975 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006847 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007316 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009160 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.012087 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009678 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.012336 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008087 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.027040 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028767 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016336 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009249 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014183 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008021 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009910 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007093 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008569 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008750 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013511 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007678 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012122 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011772 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017755 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013094 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014972 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009656 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012050 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008492 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009865 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007374 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010258 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009622 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006868 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008656 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006617 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007198 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009368 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007907 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009060 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006590 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020511 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013704 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012193 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008794 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006847 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.013150 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011333 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015938 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012938 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010341 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008294 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010577 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019669 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.018013 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022823 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006932 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007870 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007777 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009543 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.006571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5322 % Double Excitation Contribution (+/-): 0.6959 % / 1.7719 % ||T1||/||T2|| : 6.2867 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 | | 0.653606 | | 1 3 | 3 1 | 81 | | -0.491233 | | 3 1 | 1 2 | 32 | | 0.335705 | | 3 1 | 2 2 | 33 | | -0.215613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010403 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009555 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012437 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011355 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007856 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007000 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006626 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010143 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007442 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009446 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010508 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012345 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009645 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011378 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006945 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007851 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007040 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008313 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006411 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007940 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006614 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.008162 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008958 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010103 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019462 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016893 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.023950 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.019693 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.015850 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.012931 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009102 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.006636 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010442 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020509 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018781 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.026420 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.023138 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018546 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.015960 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011224 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.008351 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.006558 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007275 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014778 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015089 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008037 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007699 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014382 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011860 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008313 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006367 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007436 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.006347 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007232 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.016946 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011225 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.012854 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.013932 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.007944 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006879 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007780 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006687 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006373 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.009511 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006954 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.010180 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020933 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.021057 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.011921 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.006979 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.010118 | | 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006968 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006707 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007392 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014510 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012012 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018302 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013968 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012691 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009694 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006787 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007318 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014703 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013314 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019544 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016474 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007569 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.007326 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.018480 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013002 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006807 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010190 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.006708 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009008 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006834 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006373 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009969 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006649 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.007060 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009543 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008750 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011073 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014946 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.017002 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011700 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010798 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007972 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008738 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010256 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.013499 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.010684 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007606 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016777 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011753 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.020617 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1001 % Double Excitation Contribution (+/-): 0.9349 % / 1.9650 % ||T1||/||T2|| : 5.7865 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 | | 0.577858 | | 3 1 | 2 2 | 33 | | 0.728902 | | 3 1 | 4 2 | 35 | | 0.304063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009875 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018306 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017502 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021389 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020782 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012953 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012340 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009233 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009323 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.027560 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.019128 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015304 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017538 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022755 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021752 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018550 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020914 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011303 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013036 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010420 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012386 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007505 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009270 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007892 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027081 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029219 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016345 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009824 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014864 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007133 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010252 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011411 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021919 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019597 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026759 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023440 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017471 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014974 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010772 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007817 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007916 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010014 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (+) 6066 | -0.006896 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007717 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.008031 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011146 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008038 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.010229 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008582 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010375 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007557 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.023677 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.025103 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014783 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007640 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.011936 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007119 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008579 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.007070 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.009760 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007745 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010758 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.007358 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.011903 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.009468 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.012360 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012889 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.020266 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.019676 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.019766 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016545 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.026271 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.020592 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.023452 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.013921 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017500 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012824 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.015054 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.009347 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.011199 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008033 | | 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007813 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009583 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.010440 | | 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.008289 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018449 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010790 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010445 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007548 | | 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.007266 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.009338 | | 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006872 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010602 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019953 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.017795 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023742 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.020347 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014932 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012628 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.009091 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.009289 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016923 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.016219 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.019047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.006812 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= 0.336972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334163 9.093047 2 0.336930 9.168338 Converged root to diff. 0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.662416579188331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3644 % Double Excitation Contribution (+/-): 0.7766 % / 1.8590 % ||T1||/||T2|| : 6.0780 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 | | -0.306714 | | 1 3 | 3 1 | 81 | | 0.235458 | | 3 1 | 1 2 | 32 | | 0.690375 | | 3 1 | 2 2 | 33 | | -0.486641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006820 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009357 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007432 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010283 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007116 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011034 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020912 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019262 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025133 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023090 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015951 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014323 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010713 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007598 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010369 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012465 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020530 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015620 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019166 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020342 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025098 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020328 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023210 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013172 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015986 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012230 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014386 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008901 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010781 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007625 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017492 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018779 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010155 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006568 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009826 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006647 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007309 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014205 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012389 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017628 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014870 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011831 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009775 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007064 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006499 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008972 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007792 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011097 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009151 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007383 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009660 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008845 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012368 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010861 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008691 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007500 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007579 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006989 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006898 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007283 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009045 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.011692 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009396 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.011956 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007943 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.026422 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028370 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016211 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009167 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014090 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007985 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009900 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007056 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008340 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008532 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013216 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007518 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011886 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011560 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017477 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012922 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014799 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009538 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.011921 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008434 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009805 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007340 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010159 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009635 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006836 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008661 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006645 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007195 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006500 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009395 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007953 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009045 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006582 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020207 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013512 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012106 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008750 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006652 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012827 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011080 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015642 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012764 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010214 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008238 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010242 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019118 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.017575 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022333 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006885 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007888 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007703 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009514 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5832 % Double Excitation Contribution (+/-): 0.6793 % / 1.7375 % ||T1||/||T2|| : 6.3543 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 | | 0.652228 | | 1 3 | 3 1 | 81 | | -0.490157 | | 3 1 | 1 2 | 32 | | 0.339332 | | 3 1 | 2 2 | 33 | | -0.218119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010283 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009476 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012365 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011356 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007862 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007047 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006528 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010014 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007363 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009366 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010418 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012270 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009634 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011381 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006935 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007857 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007088 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007273 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008328 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006363 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007922 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006630 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.008103 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008914 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.009860 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019057 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016571 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.023577 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.019468 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.015691 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.012860 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009067 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.006620 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010212 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020132 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018477 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.026067 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.022914 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018389 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.015882 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011184 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.008330 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.006303 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007037 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014437 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.014891 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.007979 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007654 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014266 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011803 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008283 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006350 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007237 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.006292 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007231 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.016482 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.010925 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.012728 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.013924 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.007989 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006925 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007755 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006704 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006350 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.009144 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006718 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.009835 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020428 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.020761 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.011828 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.006922 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.010057 | | 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006966 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006675 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007223 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014227 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.011794 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018038 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013817 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012572 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009643 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006762 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007159 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014444 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013106 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019293 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016321 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007471 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.007237 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.018180 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.012799 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006770 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010100 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.006651 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.008949 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006791 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006350 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009954 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006644 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.007028 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009402 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008654 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.010982 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014620 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.016778 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011553 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010732 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007925 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008491 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010038 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.013343 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.010568 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007575 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016366 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011475 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.020241 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.014876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.006218 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334180 9.093491 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.665167163512777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3670 % Double Excitation Contribution (+/-): 0.7758 % / 1.8572 % ||T1||/||T2|| : 6.0811 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 | | -0.306705 | | 1 3 | 3 1 | 81 | | 0.235461 | | 3 1 | 1 2 | 32 | | 0.690358 | | 3 1 | 2 2 | 33 | | -0.486670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006815 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009352 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007426 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010277 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007112 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011023 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020893 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019246 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025118 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023078 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015947 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014320 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010710 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007597 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010359 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012454 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020512 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015606 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019149 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020328 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025082 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020317 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023198 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013168 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015981 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012226 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014382 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008898 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010779 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007624 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017480 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018770 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010152 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006565 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009822 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006645 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007304 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014195 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012383 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017619 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014864 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011827 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009772 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007062 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006499 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008965 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007788 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011091 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009148 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007381 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009654 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008838 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012361 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010857 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008689 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007499 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007575 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006986 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006896 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007281 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009037 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.011680 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009387 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.011945 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007935 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.026400 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028352 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016205 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009163 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014085 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007984 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009898 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007052 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008334 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008525 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013208 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007512 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011879 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011551 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017467 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012914 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014792 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009532 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.011916 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008431 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009802 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007338 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010152 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009630 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006832 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008657 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006644 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007192 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006496 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009391 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007951 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009041 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006579 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020197 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013508 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012102 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008747 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006649 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012820 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011076 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015634 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012759 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010210 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008235 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010233 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019103 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.017562 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022320 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006880 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007884 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007698 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009509 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.006491 ******************************************************************************* -------------------------- 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= 0.443801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4122610915 11.2181949564 2 0.4137742435 11.2593699169 3 0.4417527119 12.0207027699 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.587085715003113 @@ 4 2 -106.585572562999957 @@ 4 3 -106.557594094606500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0154 % Double Excitation Contribution : 6.9846 % ||T1||/||T2|| : 3.6493 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 | | 0.540095 | | 2 3 | 2 1 | 65 | | -0.362597 | | 3 2 | 1 1 | 33 | | 0.540095 | | 3 2 | 2 1 | 34 | | -0.362597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013413 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016166 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011906 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012960 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023739 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020733 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029512 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010680 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014648 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018723 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035246 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032645 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043538 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039972 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028903 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026319 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018584 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013380 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012322 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025047 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020384 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017264 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012112 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012983 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018571 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026374 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016738 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012949 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.017186 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.036054 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035822 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021650 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017740 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032217 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029381 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038052 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034349 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023792 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021235 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015077 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010577 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010717 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011251 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021993 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021990 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012336 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010730 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021238 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017438 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014031 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016738 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012949 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017186 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036054 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018723 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035246 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032645 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043538 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039972 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028903 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026319 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018584 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013380 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012322 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010717 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011251 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021993 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021990 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012336 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010730 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023739 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020733 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029512 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025047 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020384 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017264 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012112 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035822 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021650 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016166 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011906 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012983 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013413 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014648 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017740 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032217 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029381 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038052 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034349 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023792 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021235 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015077 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010577 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022271 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018571 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026374 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021238 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017438 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014031 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012960 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.010571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1814 % Double Excitation Contribution : 6.8186 % ||T1||/||T2|| : 3.6967 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 | | 0.543609 | | 2 3 | 2 1 | 65 | | -0.359786 | | 3 2 | 1 1 | 33 | | -0.543609 | | 3 2 | 2 1 | 34 | | 0.359786 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010654 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010654 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010654 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010654 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013472 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010616 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016261 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011975 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021786 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019673 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028517 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014726 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.017766 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.034683 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032484 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043442 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.040064 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028931 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026397 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018638 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013418 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012370 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024454 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.019937 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016944 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011884 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012686 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021786 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018290 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025990 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016875 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013038 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017327 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.036301 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.036052 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021791 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017766 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.032320 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029512 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038259 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034580 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.023962 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021395 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015196 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010672 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.010689 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011220 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021811 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.021784 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012214 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010632 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021079 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017321 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013966 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016875 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013038 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017327 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036301 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017766 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.034683 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032484 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043442 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.040064 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028931 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026397 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018638 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013418 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012370 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010689 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011220 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021811 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021784 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012214 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010632 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021786 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019673 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028517 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024454 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019937 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016944 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011884 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.036052 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021791 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.010616 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016261 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011975 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012686 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013472 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014726 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017766 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032320 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029512 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038259 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034580 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023962 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021395 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015196 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010672 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021786 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018290 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025990 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021079 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017321 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193061 Printed all double excitations greater than 0.010445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3686 % Double Excitation Contribution : 7.6314 % ||T1||/||T2|| : 3.4790 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 | | 0.945580 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.071852 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.057568 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.069582 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.064013 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.077532 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.057568 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.069582 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.064013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.055250 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= 0.441753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412261 11.218197 2 0.413775 11.259384 3 0.441756 12.020789 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.557590935875538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0191 % Double Excitation Contribution : 6.9809 % ||T1||/||T2|| : 3.6503 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 | | 0.540118 | | 2 3 | 2 1 | 65 | | -0.362588 | | 3 2 | 1 1 | 33 | | 0.540118 | | 3 2 | 2 1 | 34 | | -0.362588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013409 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016164 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011908 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012955 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023728 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020725 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029503 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010679 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014645 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018714 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035231 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032632 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043525 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039962 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028900 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026318 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018585 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013381 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012324 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025041 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020380 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017262 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012112 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012977 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022262 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018564 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026365 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016725 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012941 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.017173 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.036034 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035810 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021646 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017730 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032203 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029369 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038040 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034340 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023788 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021234 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015077 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010578 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010711 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011245 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021983 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021983 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012333 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010727 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021233 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017434 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014029 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016725 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012941 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017173 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036034 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018714 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035231 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032632 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043525 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039962 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028900 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026318 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018585 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013381 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012324 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010711 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011245 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021983 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021983 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012333 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010727 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023728 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020725 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029503 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025041 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020380 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017262 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012112 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035810 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021646 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016164 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011908 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012977 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013409 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014645 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017730 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032203 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029369 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038040 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034340 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023788 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021234 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015077 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010578 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022262 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018564 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026365 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021233 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017434 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014029 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012955 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.192893 Printed all double excitations greater than 0.010569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1852 % Double Excitation Contribution : 6.8148 % ||T1||/||T2|| : 3.6978 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 | | 0.543627 | | 2 3 | 2 1 | 65 | | -0.359782 | | 3 2 | 1 1 | 33 | | -0.543627 | | 3 2 | 2 1 | 34 | | 0.359782 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010653 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010653 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010653 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010653 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013469 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010614 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016259 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011977 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021777 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019665 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028507 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014724 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.017756 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.034666 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032470 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043430 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.040055 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028927 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026396 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018638 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013419 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012371 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024447 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.019932 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016941 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011883 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012681 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021777 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018283 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025981 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016861 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013030 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017312 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.036280 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.036039 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021788 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017756 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.032305 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029498 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038247 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034570 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.023959 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021395 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015196 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010673 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.010682 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011213 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021800 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.021776 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012211 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010629 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021073 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017317 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013964 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016861 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013030 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017312 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036280 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017756 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.034666 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032470 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043430 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.040055 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028927 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026396 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018638 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013419 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012371 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010682 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011213 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021800 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021776 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012211 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010629 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021777 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019665 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028507 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024447 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019932 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016941 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011883 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.036039 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021788 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.010614 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016259 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011977 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012681 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013469 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014724 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017756 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032305 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029498 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038247 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034570 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023959 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021395 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015196 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010673 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021777 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018283 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025981 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021073 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017317 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193065 Printed all double excitations greater than 0.010442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3734 % Double Excitation Contribution : 7.6266 % ||T1||/||T2|| : 3.4802 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 | | 0.945607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.071814 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.057538 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.069554 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.063994 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.077509 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.057538 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.069554 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.063994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192222 Printed all double excitations greater than 0.055232 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= 0.413775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412253 11.217981 2 0.413764 11.259086 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.585583011108497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0681 % Double Excitation Contribution : 6.9319 % ||T1||/||T2|| : 3.6642 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 | | 0.540313 | | 2 3 | 2 1 | 65 | | -0.362633 | | 3 2 | 1 1 | 33 | | 0.540313 | | 3 2 | 2 1 | 34 | | -0.362633 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010567 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010567 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013385 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016144 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011922 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012902 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023623 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020633 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029399 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010660 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014634 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018599 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035031 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032465 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043347 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039855 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028838 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026300 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018582 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013385 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012339 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024978 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020337 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017247 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012106 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012913 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022145 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018465 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026255 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016520 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012800 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.016980 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.035735 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035647 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021601 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017597 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.031977 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029184 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037844 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034223 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023722 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021214 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015073 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010582 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010601 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011140 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021820 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021891 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012307 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010712 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021167 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017388 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014013 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016520 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012800 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.016980 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035735 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018599 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035031 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032465 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043347 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039855 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028838 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026300 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018582 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013385 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012339 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010601 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011140 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021820 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021891 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012307 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010712 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023623 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020633 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029399 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024978 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020337 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017247 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012106 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035647 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021601 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016144 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011922 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012913 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013385 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014634 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017597 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031977 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029184 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037844 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034223 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023722 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021214 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015073 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010582 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022145 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018465 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026255 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021167 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017388 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014013 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012902 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.010531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2346 % Double Excitation Contribution : 6.7654 % ||T1||/||T2|| : 3.7123 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 | | 0.543821 | | 2 3 | 2 1 | 65 | | -0.359830 | | 3 2 | 1 1 | 33 | | -0.543821 | | 3 2 | 2 1 | 34 | | 0.359830 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010653 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010653 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010653 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010653 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013445 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010590 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016240 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011991 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021656 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019571 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028403 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014713 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.017619 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.034455 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032300 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043249 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039947 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028866 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026378 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018636 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013424 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012386 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024386 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.019890 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016927 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011878 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012614 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021656 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018183 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025869 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016655 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.012887 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017118 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.035979 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.035876 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021743 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017619 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.032075 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029310 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038049 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034452 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.023892 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021376 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015193 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010677 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.010574 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011110 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021640 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.021686 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012186 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010615 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021008 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017272 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013949 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016655 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012887 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017118 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035979 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017619 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.034455 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032300 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043249 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039947 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028866 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026378 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018636 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013424 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012386 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010574 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011110 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021640 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021686 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012186 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010615 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021656 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019571 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028403 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024386 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019890 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016927 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011878 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035876 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021743 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.010590 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016240 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011991 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012614 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013445 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014713 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017619 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032075 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029310 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038049 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034452 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023892 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021376 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015193 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010677 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021656 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018183 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025869 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021008 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017272 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.010404 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412256 11.218066 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 -106.587090448835283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0710 % Double Excitation Contribution : 6.9290 % ||T1||/||T2|| : 3.6650 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 | | 0.540327 | | 2 3 | 2 1 | 65 | | -0.362627 | | 3 2 | 1 1 | 33 | | 0.540327 | | 3 2 | 2 1 | 34 | | -0.362627 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010566 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010566 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013384 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016142 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011920 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012895 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023615 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020629 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029394 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010658 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014632 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018591 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035020 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032458 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043338 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039850 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028835 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026298 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018580 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013384 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012337 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024976 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020336 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017246 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012105 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012910 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022138 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018461 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026249 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016505 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012790 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.016965 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.035717 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035638 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021598 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017592 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.031968 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029178 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037835 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034217 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023717 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021211 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015071 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010580 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010590 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011130 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021807 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021884 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012306 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010711 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021164 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017386 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014012 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016505 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012790 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.016965 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035717 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018591 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035020 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032458 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043338 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039850 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028835 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026298 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018580 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013384 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012337 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010590 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011130 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021807 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021884 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012306 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010711 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023615 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020629 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029394 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024976 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020336 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017246 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012105 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035638 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021598 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016142 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011920 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012910 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013384 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014632 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017592 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031968 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029178 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037835 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034217 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023717 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021211 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015071 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010580 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022138 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018461 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026249 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021164 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017386 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014012 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012895 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.010529 ******************************************************************************* -------------------------- 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= 0.443960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4091671785 11.1340052990 2 0.4134079131 11.2494015596 3 0.4419646131 12.0264688954 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.590179628076868 @@ 4 2 -106.585938893399387 @@ 4 3 -106.557382193389827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6636 % Double Excitation Contribution (+/-): 0.6325 % / 1.7039 % ||T1||/||T2|| : 6.4654 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 | | 0.536910 | | 2 3 | 2 1 | 65 | | -0.381448 | | 3 2 | 1 1 | 33 | | 0.536910 | | 3 2 | 2 1 | 34 | | -0.381448 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006643 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007132 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008031 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011375 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010377 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014990 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007265 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008713 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017036 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015974 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021407 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019766 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014313 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013066 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009235 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006660 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006132 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013009 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010575 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009052 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006380 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009859 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008859 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008732 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013032 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007904 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008330 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006426 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.008050 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008553 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016555 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017877 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.016023 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017764 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009113 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010732 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007718 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009272 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015168 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011377 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014179 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015203 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018521 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014786 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016897 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009866 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011711 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008904 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010501 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006358 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007466 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010572 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011523 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010292 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011530 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006483 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009185 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010842 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007294 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008907 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006184 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007272 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007904 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008330 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006426 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008050 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008553 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016555 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017877 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008713 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017036 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015974 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021407 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019766 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014313 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013066 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009235 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006660 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006132 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010572 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011523 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010292 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011530 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006483 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011375 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010377 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014990 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013009 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010575 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009052 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006380 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006358 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016023 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017764 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009113 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010732 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007132 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008031 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009272 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011377 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015203 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008732 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008904 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006184 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006643 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007265 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007718 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015168 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014179 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018521 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016897 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011711 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010501 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007466 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009859 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008859 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013032 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010842 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008907 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007272 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014786 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009185 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009866 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.006114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5542 % Double Excitation Contribution (+/-): 0.6654 % / 1.7804 % ||T1||/||T2|| : 6.3156 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 | | 0.554485 | | 2 3 | 2 1 | 65 | | -0.369487 | | 3 2 | 1 1 | 33 | | -0.554485 | | 3 2 | 2 1 | 34 | | 0.369487 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006882 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007370 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008297 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006521 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011974 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010537 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014979 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007514 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009577 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018059 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016746 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022350 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020542 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014862 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013540 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009565 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006893 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006343 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012809 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010421 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008854 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009761 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008678 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008933 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012791 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008191 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008623 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006285 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006662 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008335 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008850 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.017150 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018520 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016586 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018388 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009449 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011112 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008052 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009980 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015790 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012091 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014744 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016106 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019196 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015612 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017491 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010398 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012077 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009368 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010827 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006704 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007689 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010263 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011200 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009978 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011193 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006276 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009292 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010504 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007460 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008647 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006261 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007009 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008191 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008623 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006285 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006662 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008335 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008850 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017150 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018520 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009577 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018059 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016746 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022350 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020542 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014862 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013540 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009565 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006893 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006343 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010263 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011200 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009978 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011193 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006276 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011974 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010537 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014979 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012809 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010421 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008854 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006704 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016586 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018388 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009449 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011112 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007370 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008297 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009980 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012091 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016106 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008933 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009368 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006261 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006882 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007514 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008052 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015790 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014744 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019196 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017491 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012077 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010827 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007689 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009761 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008678 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012791 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010504 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008647 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007009 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006521 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015612 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009292 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010398 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.006256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0304 % Double Excitation Contribution (+/-): 0.9664 % / 2.0032 % ||T1||/||T2|| : 5.7161 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 | | 0.969287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.036795 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.035743 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.039669 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.035743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034465 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= 0.441965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409152 11.133581 2 0.413409 11.249441 3 0.441944 12.025901 Converged root to diff. 0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.557403072205460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6636 % Double Excitation Contribution (+/-): 0.6325 % / 1.7039 % ||T1||/||T2|| : 6.4654 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 | | 0.536910 | | 2 3 | 2 1 | 65 | | -0.381448 | | 3 2 | 1 1 | 33 | | 0.536910 | | 3 2 | 2 1 | 34 | | -0.381448 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006643 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007132 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008031 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011375 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010377 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014990 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007265 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008713 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017036 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015974 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021407 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019766 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014313 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013066 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009235 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006660 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006132 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013009 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010575 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009052 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006380 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009859 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008859 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008732 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013032 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007904 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008330 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006426 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.008050 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008553 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016555 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017877 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.016023 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017764 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009113 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010732 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007718 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009272 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015168 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011377 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014179 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015203 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018521 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014786 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016897 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009866 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011711 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008904 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010501 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006358 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007466 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010572 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011523 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010292 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011530 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006483 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009185 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010842 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007294 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008907 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006184 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007272 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007904 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008330 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006426 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008050 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008553 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016555 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017877 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008713 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017036 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015974 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021407 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019766 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014313 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013066 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009235 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006660 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006132 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010572 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011523 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010292 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011530 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006483 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011375 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010377 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014990 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013009 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010575 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009052 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006380 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006358 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016023 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017764 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009113 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010732 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007132 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008031 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009272 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011377 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015203 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008732 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008904 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006184 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006643 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007265 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007718 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015168 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014179 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018521 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016897 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011711 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010501 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007466 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009859 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008859 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013032 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010842 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008907 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007272 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014786 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009185 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009866 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.006114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5558 % Double Excitation Contribution (+/-): 0.6649 % / 1.7793 % ||T1||/||T2|| : 6.3176 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 | | 0.554509 | | 2 3 | 2 1 | 65 | | -0.369457 | | 3 2 | 1 1 | 33 | | -0.554509 | | 3 2 | 2 1 | 34 | | 0.369457 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006880 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007368 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008295 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006518 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011969 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010532 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014973 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007511 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009575 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018050 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016737 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022340 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020537 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014860 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013539 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009565 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006893 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006344 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012806 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010418 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008852 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009755 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008674 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008929 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012786 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008185 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008615 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006280 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006657 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008329 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008842 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.017141 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018510 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016579 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018381 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009445 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011110 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008047 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009975 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015781 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012087 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014738 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016098 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019188 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015607 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017487 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010394 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012074 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009366 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010825 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006702 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007688 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010258 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011194 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009974 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011189 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006274 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009289 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010501 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007458 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008645 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006260 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007007 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008185 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008615 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006280 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006657 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008329 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008842 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017141 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018510 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009575 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018050 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016737 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022340 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020537 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014860 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013539 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009565 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006893 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006344 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010258 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011194 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009974 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011189 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006274 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011969 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010532 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014973 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012806 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010418 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008852 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006702 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016579 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018381 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009445 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011110 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007368 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008295 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009975 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012087 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016098 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008929 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009366 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006260 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006880 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007511 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008047 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015781 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014738 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019188 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017487 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012074 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010825 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007688 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009755 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008674 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012786 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010501 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008645 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007007 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006518 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015607 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009289 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010394 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.006254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0304 % Double Excitation Contribution (+/-): 0.9664 % / 2.0032 % ||T1||/||T2|| : 5.7161 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 | | 0.969287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.036795 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.035743 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.039669 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.035743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034465 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= 0.413409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409146 11.133419 2 0.413397 11.249101 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.585949943645076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6846 % Double Excitation Contribution (+/-): 0.6256 % / 1.6897 % ||T1||/||T2|| : 6.4954 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 | | 0.537009 | | 2 3 | 2 1 | 65 | | -0.381457 | | 3 2 | 1 1 | 33 | | 0.537009 | | 3 2 | 2 1 | 34 | | -0.381457 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006628 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007120 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008019 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011302 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010320 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014926 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007258 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008636 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016917 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015878 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021306 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019704 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014278 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013054 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009233 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006662 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006140 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012971 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010550 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009042 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006377 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009785 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008802 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008680 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012967 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007784 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008217 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006349 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.007938 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008445 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016384 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017711 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.015930 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017672 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009089 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010706 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007637 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009186 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015040 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011283 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014076 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015100 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018412 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014717 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016830 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009830 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011674 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008892 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010489 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006355 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007463 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010478 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011430 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010238 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011477 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006469 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009145 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010804 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007268 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008881 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006175 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007262 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007784 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008217 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006349 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.007938 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008445 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016384 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017711 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008636 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016917 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015878 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021306 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019704 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014278 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013054 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009233 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006662 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006140 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010478 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011430 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010238 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011477 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006469 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011302 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010320 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014926 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012971 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010550 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009042 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006377 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006355 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015930 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017672 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009089 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010706 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007120 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008019 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009186 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011283 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015100 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008680 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008892 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006175 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006628 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007258 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007637 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015040 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014076 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018412 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016830 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011674 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010489 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007463 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009785 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008802 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012967 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010804 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008881 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007262 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014717 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009145 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009830 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.006087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5764 % Double Excitation Contribution (+/-): 0.6580 % / 1.7657 % ||T1||/||T2|| : 6.3451 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 | | 0.554614 | | 2 3 | 2 1 | 65 | | -0.369438 | | 3 2 | 1 1 | 33 | | -0.554614 | | 3 2 | 2 1 | 34 | | 0.369438 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006867 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007356 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008284 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006489 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011909 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010481 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014915 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007505 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009513 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017942 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016648 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022243 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020477 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014825 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013527 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009561 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006894 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006351 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012770 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010393 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008842 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009688 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008620 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008878 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012726 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008068 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008505 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006580 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008220 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008738 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016973 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018348 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016489 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018293 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009421 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011085 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007968 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009888 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015658 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011993 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014638 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015995 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019082 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015540 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017423 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010356 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012037 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009353 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010813 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006698 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007685 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010169 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011106 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009923 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011139 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006260 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009250 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010466 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007432 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008620 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006249 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006998 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008068 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008505 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006580 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008220 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008738 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016973 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018348 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009513 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017942 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016648 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022243 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020477 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014825 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013527 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009561 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006894 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006351 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010169 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011106 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009923 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011139 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006260 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011909 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010481 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014915 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012770 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010393 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008842 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006698 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016489 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018293 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009421 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011085 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007356 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008284 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009888 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011993 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015995 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008878 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009353 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006249 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006867 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007505 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007968 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015658 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014638 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019082 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017423 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012037 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010813 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007685 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009688 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008620 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012726 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010466 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008620 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006998 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006489 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015540 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009250 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010356 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.006227 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409152 11.133581 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.590195224498856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6875 % Double Excitation Contribution (+/-): 0.6247 % / 1.6878 % ||T1||/||T2|| : 6.4995 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 | | 0.537027 | | 2 3 | 2 1 | 65 | | -0.381451 | | 3 2 | 1 1 | 33 | | 0.537027 | | 3 2 | 2 1 | 34 | | -0.381451 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006626 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007116 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008016 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011294 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010313 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014917 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007255 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008628 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016901 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015865 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021292 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019695 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014272 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013050 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009230 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006660 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006138 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012966 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010547 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009040 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006376 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009775 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008795 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008674 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012958 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007768 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008203 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006339 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.007922 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008431 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016362 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017691 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.015917 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017660 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009085 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010702 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007628 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009176 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015024 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011272 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014063 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015088 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018398 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014708 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016821 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009825 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011668 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008889 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010485 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006353 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007461 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010465 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011418 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010232 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011470 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006467 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009141 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010800 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007265 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008877 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006173 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007261 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007768 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008203 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006339 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.007922 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008431 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016362 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017691 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008628 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016901 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015865 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021292 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019695 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014272 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013050 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009230 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006660 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006138 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010465 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011418 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010232 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011470 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006467 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011294 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010313 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014917 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012966 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010547 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009040 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006376 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006353 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015917 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017660 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009085 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010702 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007116 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008016 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009176 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011272 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015088 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008674 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008889 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006173 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006626 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007255 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007628 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015024 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014063 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018398 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016821 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011668 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010485 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007461 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009775 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008795 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012958 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010800 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008877 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007261 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014708 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009141 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009825 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.006083 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7011215957 Total MP2 energy: -106.9932395329 Total CC2 energy: -106.9961839728 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2306618 | 6.27663 | 50624.418 | 92.96 | | ^1A1 | 2 | 0.3094233 | 8.41984 | 67910.571 | 92.75 | | ^1A1 | 3 | 0.3384237 | 9.20898 | 74275.409 | 92.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2294062 | 6.24246 | 50348.842 | 97.44 | | ^3A1 | 2 | 0.3070617 | 8.35557 | 67392.261 | 97.26 | | ^3A1 | 3 | 0.3378913 | 9.19449 | 74158.573 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3030496 | 8.24640 | 66511.702 | 92.89 | | ^1B1 | 2 | 0.3155406 | 8.58630 | 69253.158 | 93.38 | | ^1B1 | 3 | 0.3709001 | 10.09271 | 81403.171 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3020017 | 8.21788 | 66281.704 | 97.28 | | ^3B1 | 2 | 0.3137360 | 8.53719 | 68857.085 | 97.74 | | ^3B1 | 3 | 0.3699825 | 10.06774 | 81201.767 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3030496 | 8.24640 | 66511.702 | 92.89 | | ^1B2 | 2 | 0.3155406 | 8.58630 | 69253.158 | 93.38 | | ^1B2 | 3 | 0.3709001 | 10.09271 | 81403.171 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3020017 | 8.21788 | 66281.704 | 97.28 | | ^3B2 | 2 | 0.3137360 | 8.53719 | 68857.085 | 97.74 | | ^3B2 | 3 | 0.3699825 | 10.06774 | 81201.767 | 97.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3859732 | 10.50287 | 84711.325 | 93.33 | | ^1A2 | 2 | 0.3872190 | 10.53677 | 84984.757 | 93.48 | | ^1A2 | 3 | 0.4063057 | 11.05614 | 89173.799 | 92.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3840059 | 10.44933 | 84279.561 | 97.64 | | ^3A2 | 2 | 0.3869741 | 10.53010 | 84930.996 | 97.52 | | ^3A2 | 3 | 0.4065937 | 11.06398 | 89236.996 | 97.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7655221511 2 ^1A1 -106.6867606398 3 ^1A1 -106.6577603073 1 ^3A1 -106.7667777653 2 ^3A1 -106.6891222343 3 ^3A1 -106.6582926482 1 ^1B1 -106.6931343553 2 ^1B1 -106.6806433630 3 ^1B1 -106.6252838302 1 ^3B1 -106.6941823034 2 ^3B1 -106.6824480069 3 ^3B1 -106.6262014965 1 ^1B2 -106.6931343553 2 ^1B2 -106.6806433630 3 ^1B2 -106.6252838302 1 ^3B2 -106.6941823034 2 ^3B2 -106.6824480069 3 ^3B2 -106.6262014965 1 ^1A2 -106.6102107709 2 ^1A2 -106.6089649232 3 ^1A2 -106.5898782453 1 ^3A2 -106.6121780360 2 ^3A2 -106.6092098759 3 ^3A2 -106.5895902984 Total SCF energy: -106.7011215957 Total RSTAR energy: -106.9961839728 Total CCSD energy: -106.9904787488 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2646135 | 7.20050 | 58075.961 | 95.60 | | ^1A1 | 2 | 0.3469395 | 9.44070 | 76144.415 | 95.63 | | ^1A1 | 3 | 0.3824486 | 10.40696 | 83937.759 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2599270 | 7.07297 | 57047.378 | 98.49 | | ^3A1 | 2 | 0.3419104 | 9.30386 | 75040.666 | 98.50 | | ^3A1 | 3 | 0.3815076 | 10.38135 | 83731.247 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3374119 | 9.18144 | 74053.344 | 95.71 | | ^1B1 | 2 | 0.3413101 | 9.28752 | 74908.898 | 95.54 | | ^1B1 | 3 | 0.4102702 | 11.16402 | 90043.904 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3350936 | 9.11836 | 73544.539 | 98.54 | | ^3B1 | 2 | 0.3369473 | 9.16880 | 73951.379 | 98.57 | | ^3B1 | 3 | 0.4089280 | 11.12750 | 89749.310 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3374119 | 9.18144 | 74053.344 | 95.71 | | ^1B2 | 2 | 0.3413101 | 9.28752 | 74908.898 | 95.54 | | ^1B2 | 3 | 0.4102702 | 11.16402 | 90043.904 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3350936 | 9.11836 | 73544.539 | 98.54 | | ^3B2 | 2 | 0.3369473 | 9.16880 | 73951.379 | 98.57 | | ^3B2 | 3 | 0.4089280 | 11.12750 | 89749.310 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4125417 | 11.22583 | 90542.443 | 95.66 | | ^1A2 | 2 | 0.4140196 | 11.26605 | 90866.803 | 95.84 | | ^1A2 | 3 | 0.4438010 | 12.07644 | 97403.069 | 95.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4088463 | 11.12527 | 89731.384 | 98.65 | | ^3A2 | 2 | 0.4135324 | 11.25279 | 90759.874 | 98.58 | | ^3A2 | 3 | 0.4439600 | 12.08077 | 97437.963 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7258651989 2 ^1A1 -106.6435392623 3 ^1A1 -106.6080301751 1 ^3A1 -106.7305517689 2 ^3A1 -106.6485683151 3 ^3A1 -106.6089711145 1 ^1B1 -106.6530668822 2 ^1B1 -106.6491686908 3 ^1B1 -106.5802085321 1 ^3B1 -106.6553851701 2 ^3B1 -106.6535314690 3 ^3B1 -106.5815507987 1 ^1B2 -106.6530668822 2 ^1B2 -106.6491686908 3 ^1B2 -106.5802085321 1 ^3B2 -106.6553851701 2 ^3B2 -106.6535314690 3 ^3B2 -106.5815507987 1 ^1A2 -106.5779370182 2 ^1A2 -106.5764591288 3 ^1A2 -106.5466777093 1 ^3A2 -106.5816324763 2 ^3A2 -106.5769463297 3 ^3A2 -106.5465187212 Total SCF energy: -106.7011215957 Total RSTAR energy: -106.9904787488 Total CC3 energy: -106.9993468065 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2621243 | 7.13277 | 57529.635 | 92.38 | | ^1A1 | 2 | 0.3449007 | 9.38522 | 75696.946 | 92.40 | | ^1A1 | 3 | 0.3803975 | 10.35114 | 83487.605 | 92.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2587868 | 7.04195 | 56797.147 | 97.28 | | ^3A1 | 2 | 0.3408788 | 9.27578 | 74814.246 | 97.24 | | ^3A1 | 3 | 0.3795709 | 10.32865 | 83306.183 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3360752 | 9.14507 | 73759.982 | 92.69 | | ^1B1 | 2 | 0.3402293 | 9.25811 | 74671.701 | 92.78 | | ^1B1 | 3 | 0.4084089 | 11.11337 | 89635.381 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3341796 | 9.09349 | 73343.953 | 97.37 | | ^3B1 | 2 | 0.3369302 | 9.16834 | 73947.637 | 97.58 | | ^3B1 | 3 | 0.4072283 | 11.08125 | 89376.291 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3360752 | 9.14507 | 73759.982 | 92.69 | | ^1B2 | 2 | 0.3402293 | 9.25811 | 74671.701 | 92.78 | | ^1B2 | 3 | 0.4084089 | 11.11337 | 89635.381 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3341796 | 9.09349 | 73343.953 | 97.37 | | ^3B2 | 2 | 0.3369302 | 9.16834 | 73947.637 | 97.58 | | ^3B2 | 3 | 0.4072283 | 11.08125 | 89376.291 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4122564 | 11.21807 | 90479.811 | 93.07 | | ^1A2 | 2 | 0.4137638 | 11.25909 | 90810.656 | 93.23 | | ^1A2 | 3 | 0.4417559 | 12.02079 | 96954.206 | 92.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4091516 | 11.13358 | 89798.392 | 97.69 | | ^3A2 | 2 | 0.4133969 | 11.24910 | 90730.123 | 97.58 | | ^3A2 | 3 | 0.4419437 | 12.02590 | 96995.437 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7372225002 2 ^1A1 -106.6544461376 3 ^1A1 -106.6189492869 1 ^3A1 -106.7405599630 2 ^3A1 -106.6584680188 3 ^3A1 -106.6197759040 1 ^1B1 -106.6632715990 2 ^1B1 -106.6591175012 3 ^1B1 -106.5909379548 1 ^3B1 -106.6651671635 2 ^3B1 -106.6624165792 3 ^3B1 -106.5921184577 1 ^1B2 -106.6632715990 2 ^1B2 -106.6591175012 3 ^1B2 -106.5909379548 1 ^3B2 -106.6651671635 2 ^3B2 -106.6624165792 3 ^3B2 -106.5921184577 1 ^1A2 -106.5870904488 2 ^1A2 -106.5855830111 3 ^1A2 -106.5575909359 1 ^3A2 -106.5901952245 2 ^3A2 -106.5859499436 3 ^3A2 -106.5574030722 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23148.445 5833.742 Date and time (Linux) : Wed Jan 22 22:40:51 2020 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 25 minutes 56 seconds Total wall time used in DALTON: 1 hour 37 minutes 16 seconds Date and time (Linux) : Wed Jan 22 22:40:51 2020 Host name : nazare077.cluster