************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:05:00 2020 Host name : nazare072.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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.83606037 Isotope 1 3 : 0.00000000 0.00000000 -2.26393963 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2639396330 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.788553 0.000000 1.000000 0.000000 IC 13.788553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36652.07 MHz ( 1.222581 cm-1) @ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.16 seconds Total CPU time used in HERMIT: 4.45 seconds Total wall time used in HERMIT: 1.13 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383075 -2.492828 -1.599431 -0.723491 -0.182350 -0.108024 Huckel EWMO eigenvalues for symmetry : 2 -0.735488 -0.124512 Huckel EWMO eigenvalues for symmetry : 3 -0.735488 -0.124512 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.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 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -106.881078674 1.82D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975015 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.962349879 9.38D-01 -8.13D-02 4 1 1 0 Virial theorem: -V/T = 2.015947 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.988141968 7.67D-02 -2.58D-02 4 1 1 0 Virial theorem: -V/T = 2.001281 @ MULPOP Li 0.58; F -0.58; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.988820154 2.33D-02 -6.78D-04 4 1 1 0 Virial theorem: -V/T = 2.000461 @ MULPOP Li 0.57; F -0.57; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.988886314 3.78D-03 -6.62D-05 4 1 1 0 Virial theorem: -V/T = 2.000660 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 6 -106.988890147 7.21D-04 -3.83D-06 4 1 1 0 Virial theorem: -V/T = 2.000656 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 7 -106.988890278 1.43D-04 -1.32D-07 4 1 1 0 Virial theorem: -V/T = 2.000656 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 8 -106.988890280 2.66D-05 -1.84D-09 4 1 1 0 Virial theorem: -V/T = 2.000658 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 9 -106.988890280 4.35D-06 -1.11D-10 4 1 1 0 Virial theorem: -V/T = 2.000658 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 10 -106.988890280 7.27D-07 -3.87D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.988890280451 7.27D-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 -26.10570515 -2.44373081 -1.36841558 -0.48944082 -0.01004728 0.04969099 0.05346545 0.13290206 0.16519395 0.17982802 0.22597536 0.34006683 0.41540838 0.45238803 0.48143952 0.50471615 0.62662090 0.69961935 0.79388099 0.85423267 0.98847523 1.13577535 1.22108695 1.23469518 2 B1 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694 0.45745832 0.48385564 0.58980074 0.65342492 0.91936927 1.01280784 1.23956445 1.34148843 1.35150550 1.45315817 1.49390339 1.96357076 2.44381035 2.81105849 4.28418666 4.74117603 3 B2 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694 0.45745832 0.48385564 0.58980074 0.65342492 0.91936927 1.01280784 1.23956445 1.34148843 1.35150550 1.45315817 1.49390339 1.96357076 2.44381035 2.81105849 4.28418666 4.74117603 4 A2 0.16519395 0.45238803 0.50471615 0.98847523 1.22108695 1.23469518 1.33844135 1.96785922 2.11233272 4.83715160 5.71312588 12.14146602 12.14415613 15.21114465 15.51660024 31.73704964 E(LUMO) : -0.01004728 au (symmetry 1) - E(HOMO) : -0.46718737 au (symmetry 3) ------------------------------------------ gap : 0.45714010 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.352 0.891 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.988890280451 @ Nuclear repulsion: 8.709677419355 @ Electronic energy: -115.698567699806 @ Final gradient norm: 0.000000726958 Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 -1.0042 -0.0298 0.0108 -0.0053 -0.0358 0.0491 2 Li :s -0.0000 -0.0142 0.0418 -0.1310 -0.1247 0.0682 0.0279 3 Li :s -0.0002 -0.0293 0.0502 -0.2808 -7.7853 -19.8828 30.8064 4 Li :s -0.0001 0.0011 0.0309 0.2140 13.7614 35.8439 -54.6812 5 Li :s 0.0000 -0.0002 -0.0012 -0.0073 -2.1615 -3.4351 5.8403 6 Li :pz -0.0000 0.0240 0.0202 -0.0644 0.0259 -0.0276 0.0194 7 Li :pz -0.0002 -0.0410 0.0287 -0.0928 0.1323 0.3658 0.2103 8 Li :pz 0.0000 -0.0034 0.0041 0.0220 0.0714 -1.2316 -0.2008 9 Li :pz -0.0000 0.0008 -0.0005 0.0021 0.4002 1.3297 0.6571 10 Li :dxx -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208 11 Li :dyy -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208 12 Li :dzz 0.0000 0.0027 0.0057 -0.0114 -0.0051 -0.0186 -0.1371 13 Li :dxx 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193 14 Li :dyy 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193 15 Li :dzz -0.0002 0.0086 0.0002 -0.0153 0.0240 0.1409 0.6690 16 Li :dxx 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673 17 Li :dyy 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673 18 Li :dzz 0.0000 -0.0000 -0.0020 -0.0032 -1.5644 -4.0311 5.7988 19 Li :fxxz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056 20 Li :fyyz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056 21 Li :fzzz 0.0000 0.0037 0.0036 -0.0054 -0.0008 -0.0100 -0.0016 22 Li :fxxz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064 23 Li :fyyz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064 24 Li :fzzz -0.0000 0.0036 0.0005 0.0074 0.0054 0.0438 0.0153 25 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032 26 Li :g500 -0.0000 -0.0005 0.0008 -0.0027 0.0128 0.0362 0.0064 27 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338 28 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032 29 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338 30 Li :g500 0.0000 -0.0003 0.0009 0.0009 -0.0045 -0.0113 -0.0355 31 F :s -1.0018 0.0003 -0.0084 -0.0002 -0.0002 -0.0023 -0.0006 32 F :s -0.0069 -0.0177 0.9387 0.0608 0.0206 -0.0476 -0.0276 33 F :s -0.0001 0.0006 0.0090 0.0070 0.0044 0.0285 0.0074 34 F :s 0.0025 0.0003 -0.0123 -0.0033 0.0149 0.0681 0.0274 35 F :s 0.0036 -0.0056 -0.0280 0.0488 -0.0682 -0.4867 -0.1869 36 F :pz 0.0020 0.0112 -0.0244 0.9201 -0.0255 0.0194 -0.0197 37 F :pz -0.0011 -0.0024 0.0021 0.0013 0.0066 0.0288 0.0104 38 F :pz -0.0010 0.0080 -0.0082 -0.0468 -0.0291 -0.1333 -0.0455 39 F :pz -0.0006 -0.0000 0.0126 0.0414 0.0255 0.1575 0.0585 46 F :dxx -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111 47 F :dyy -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111 48 F :dzz -0.0003 -0.0014 0.0094 -0.0021 0.0052 0.0307 0.0100 52 F :fxxz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047 53 F :fyyz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047 54 F :fzzz 0.0000 -0.0005 0.0002 0.0059 0.0030 0.0141 0.0047 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0509 -0.0000 0.0797 -0.0327 -0.0494 -0.0257 0.0000 2 Li :s -0.0706 -0.0000 0.3239 -0.1140 -0.0184 0.2042 0.0000 3 Li :s -27.9249 0.0000 59.5179 9.0917 -47.4455 -51.0586 -0.0000 4 Li :s 48.9339 -0.0000-102.2397 -13.7337 81.9578 91.1613 0.0000 5 Li :s -3.7308 0.0000 6.6117 1.0559 -4.2138 -4.2932 -0.0000 6 Li :pz 0.0188 0.0000 -0.0413 -0.0116 -0.0895 -0.0049 -0.0000 7 Li :pz -0.0224 -0.0000 -0.7984 2.8359 -0.7401 2.3273 0.0000 8 Li :pz 1.5861 -0.0000 1.2797 -2.2592 1.5740 -1.0782 0.0000 9 Li :pz -0.8933 0.0000 -0.5299 0.7625 -0.5040 0.3008 -0.0000 10 Li :dxx 0.1588 0.3986 -0.0370 0.2585 0.1363 -0.3736 -0.8441 11 Li :dyy 0.1588 -0.3986 -0.0370 0.2585 0.1363 -0.3736 0.8441 12 Li :dzz -0.1591 0.0000 -0.1206 -0.3320 -0.4781 0.3725 -0.0000 13 Li :dxx -0.7405 -1.7879 0.2518 -1.2917 -0.7585 1.5284 3.9067 14 Li :dyy -0.7405 1.7879 0.2518 -1.2917 -0.7585 1.5284 -3.9067 15 Li :dzz 0.8467 -0.0000 0.6188 2.6344 2.4830 -0.8052 0.0000 16 Li :dxx -5.2495 0.8989 11.9661 1.9553 -9.8148 -11.7440 -0.8365 17 Li :dyy -5.2495 -0.8989 11.9661 1.9553 -9.8148 -11.7440 0.8365 18 Li :dzz -6.1606 0.0000 11.7041 0.4765 -10.6309 -11.0826 -0.0000 19 Li :fxxz 0.0145 0.0153 0.0259 -0.0664 0.0273 -0.0359 0.0761 20 Li :fyyz 0.0145 -0.0153 0.0259 -0.0664 0.0273 -0.0359 -0.0761 21 Li :fzzz 0.0315 -0.0000 0.0276 0.0519 0.0550 0.0420 0.0000 22 Li :fxxz -0.0976 -0.0475 -0.0713 -0.1666 -0.1667 -0.2313 -0.2915 23 Li :fyyz -0.0976 0.0475 -0.0713 -0.1666 -0.1667 -0.2313 0.2915 24 Li :fzzz -0.0613 0.0000 -0.0838 0.1703 -0.1602 0.2878 -0.0000 25 Li :g500 0.0442 0.1362 0.0056 0.0880 0.0396 -0.1389 -0.2944 26 Li :g500 0.0883 0.0000 0.0113 0.1759 0.0793 -0.2779 -0.0000 27 Li :g500 -0.0285 0.1357 -0.0220 -0.0725 -0.1538 -0.0588 -0.2899 28 Li :g500 0.0442 -0.1362 0.0056 0.0880 0.0396 -0.1389 0.2944 29 Li :g500 -0.0285 -0.1357 -0.0220 -0.0725 -0.1538 -0.0588 0.2899 30 Li :g500 -0.0673 -0.0000 -0.0275 -0.1084 -0.1908 0.1384 0.0000 31 F :s 0.0010 -0.0000 0.0031 -0.0100 0.0035 -0.0181 0.0000 32 F :s -0.0571 -0.0000 -0.0040 0.0921 0.1289 -0.1244 0.0000 33 F :s -0.0096 0.0000 -0.0389 0.1566 -0.0235 0.2236 -0.0000 34 F :s 0.0715 -0.0000 -0.0590 0.5683 0.0976 0.5197 0.0000 35 F :s -0.3694 0.0000 0.4157 -3.8691 -0.2000 -4.3545 -0.0000 36 F :pz 0.0622 0.0000 0.0626 0.0721 -0.1168 0.0656 -0.0000 37 F :pz -0.0008 -0.0000 -0.0390 0.0715 0.0020 -0.0049 0.0000 38 F :pz -0.0056 -0.0000 0.1734 -0.3537 -0.0202 0.0056 -0.0000 39 F :pz 0.1748 -0.0000 -0.1113 1.3356 0.1585 1.1014 0.0000 43 F :dxx 0.0001 0.0003 -0.0027 0.0129 -0.0011 0.0170 0.0000 44 F :dyy 0.0001 -0.0003 -0.0027 0.0129 -0.0011 0.0170 -0.0000 45 F :dzz -0.0017 0.0000 -0.0031 0.0087 -0.0033 0.0158 -0.0000 46 F :dxx 0.0129 0.0023 -0.0357 0.2193 0.0049 0.2550 0.0041 47 F :dyy 0.0129 -0.0023 -0.0357 0.2193 0.0049 0.2550 -0.0041 48 F :dzz -0.0089 -0.0000 -0.0421 0.1682 -0.0280 0.2363 -0.0000 52 F :fxxz 0.0002 0.0003 -0.0167 0.0367 0.0014 0.0013 0.0004 53 F :fyyz 0.0002 -0.0003 -0.0167 0.0367 0.0014 0.0013 -0.0004 54 F :fzzz 0.0018 0.0000 -0.0175 0.0392 0.0037 0.0005 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000 2 Li :px -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000 3 Li :px -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000 4 Li :px 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 0.0000 5 Li :dxz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000 6 Li :dxz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000 7 Li :dxz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000 8 Li :fxxx 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812 9 Li :fxyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436 10 Li :fxzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000 11 Li :fxxx 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625 12 Li :fxyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875 13 Li :fxzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000 14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073 15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219 16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000 17 F :px -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 0.0000 18 F :px 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 0.0000 19 F :px 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 -0.0000 20 F :px -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000 23 F :dxz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000 27 F :fxxx -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001 28 F :fxyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002 29 F :fxzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 0.0000 Orbital 8 9 10 11 1 Li :px 0.0901 0.3291 0.0046 -0.0563 2 Li :px 0.5238 -0.2793 -0.7943 0.1078 3 Li :px 0.1858 2.3683 -0.0684 -0.0252 4 Li :px -0.0588 -0.6406 0.0238 -0.0008 5 Li :dxz -1.5174 0.0966 -0.8550 -2.9452 6 Li :dxz 7.0158 -0.7593 2.3215 11.2951 7 Li :dxz -0.9484 0.1095 -0.8502 -1.1651 8 Li :fxxx 0.0794 0.1628 0.0295 -0.0320 9 Li :fxyy 0.0794 0.1628 0.0295 -0.0320 10 Li :fxzz -0.2485 0.2323 -0.1375 0.2422 11 Li :fxxx -0.2542 -0.4485 0.0845 0.0233 12 Li :fxyy -0.2542 -0.4485 0.0845 0.0233 13 Li :fxzz 0.8760 -0.6475 -0.5843 0.1649 14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136 17 F :px -0.2906 0.0445 -0.3375 0.2564 18 F :px -0.1899 0.0407 0.8412 -0.4635 19 F :px 0.7968 -0.1608 -3.8093 2.0811 20 F :px -1.1579 0.2400 3.3768 -1.5656 23 F :dxz -0.0420 0.0147 -0.0952 0.0397 24 F :fxxx -0.0020 0.0000 0.0163 -0.0083 25 F :fxyy -0.0020 0.0000 0.0163 -0.0083 26 F :fxzz -0.0036 0.0011 0.0147 -0.0067 27 F :fxxx -0.0800 0.0159 0.3859 -0.2060 28 F :fxyy -0.0800 0.0159 0.3859 -0.2060 29 F :fxzz -0.0730 0.0131 0.3923 -0.2179 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000 2 Li :py -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000 3 Li :py -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000 4 Li :py 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 -0.0000 5 Li :dyz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000 6 Li :dyz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000 7 Li :dyz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000 8 Li :fxxy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436 9 Li :fyyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812 10 Li :fyzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000 11 Li :fxxy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875 12 Li :fyyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625 13 Li :fyzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000 14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219 15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073 16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000 17 F :py -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 -0.0000 18 F :py 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 -0.0000 19 F :py 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 0.0000 20 F :py -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000 23 F :dyz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000 27 F :fxxy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002 28 F :fyyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001 29 F :fyzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0901 0.3291 0.0046 -0.0563 2 Li :py 0.5238 -0.2793 -0.7943 0.1078 3 Li :py 0.1858 2.3683 -0.0684 -0.0252 4 Li :py -0.0588 -0.6406 0.0238 -0.0008 5 Li :dyz -1.5174 0.0966 -0.8550 -2.9452 6 Li :dyz 7.0158 -0.7593 2.3215 11.2951 7 Li :dyz -0.9484 0.1095 -0.8502 -1.1651 8 Li :fxxy 0.0794 0.1628 0.0295 -0.0320 9 Li :fyyy 0.0794 0.1628 0.0295 -0.0320 10 Li :fyzz -0.2485 0.2323 -0.1375 0.2422 11 Li :fxxy -0.2542 -0.4485 0.0845 0.0233 12 Li :fyyy -0.2542 -0.4485 0.0845 0.0233 13 Li :fyzz 0.8760 -0.6475 -0.5843 0.1649 14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136 17 F :py -0.2906 0.0445 -0.3375 0.2564 18 F :py -0.1899 0.0407 0.8412 -0.4635 19 F :py 0.7968 -0.1608 -3.8093 2.0811 20 F :py -1.1579 0.2400 3.3768 -1.5656 23 F :dyz -0.0420 0.0147 -0.0952 0.0397 24 F :fxxy -0.0020 0.0000 0.0163 -0.0083 25 F :fyyy -0.0020 0.0000 0.0163 -0.0083 26 F :fyzz -0.0036 0.0011 0.0147 -0.0067 27 F :fxxy -0.0800 0.0159 0.3859 -0.2060 28 F :fyyy -0.0800 0.0159 0.3859 -0.2060 29 F :fyzz -0.0730 0.0131 0.3923 -0.2179 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7972 -1.6883 0.7872 3.0962 0.0914 -0.0000 -0.2497 2 Li :dxy -3.5757 7.8134 -3.7213 -11.5273 -0.3522 0.0000 0.9222 3 Li :dxy 1.7979 -1.6730 0.7245 1.4483 0.0405 -0.0000 -0.0982 4 Li :fxyz 0.0307 0.1522 0.3629 -0.1509 0.2402 -0.0000 -1.5451 5 Li :fxyz -0.0951 -0.5829 -1.1384 0.0822 -0.1879 0.0000 1.0219 6 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 -0.2887 -0.0779 7 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 0.2887 -0.0779 8 Li :g500 0.2715 -0.5797 0.3029 1.0860 -0.6069 -0.0000 -0.1482 10 F :dxy 0.0006 0.0001 -0.0049 0.0007 -0.0030 0.0000 -0.0120 11 F :dxy 0.0047 0.0082 -0.0041 0.0040 -0.0237 -0.0000 -0.1124 13 F :fxyz 0.0007 0.0008 0.0074 0.0002 -0.0306 -0.0000 -0.0107 Orbital 8 9 10 1 Li :dxy -0.8218 -0.0958 0.1526 2 Li :dxy 9.9193 0.5350 -0.4062 3 Li :dxy -0.9590 -0.0406 0.0405 4 Li :fxyz 0.0174 -0.4305 0.2647 5 Li :fxyz -0.0085 -0.0090 -0.1457 6 Li :g500 -1.0964 -0.0192 0.0256 7 Li :g500 -1.0964 -0.0192 0.0256 8 Li :g500 -1.0876 -0.4487 0.1317 9 F :dxy -0.0009 0.0016 -0.0295 10 F :dxy -0.0034 0.1250 -0.0276 11 F :dxy -0.0271 1.2521 -0.0122 12 F :fxyz 0.0010 -0.0002 -0.0929 13 F :fxyz -0.0075 0.0098 1.0525 14 F :g500 0.0004 -0.0274 -0.0201 15 F :g500 0.0004 -0.0274 -0.0201 16 F :g500 0.0007 -0.0268 -0.0211 Total CPU time used in SIRIUS : 2.45 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.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 -26.1057 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4437 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -107.2973067071611695 Iter. 1: Coupled cluster CC2 energy : -107.2971267099287189 Iter. 2: Coupled cluster CC2 energy : -107.3005270123738626 Iter. 3: Coupled cluster CC2 energy : -107.3018013523941079 Iter. 4: Coupled cluster CC2 energy : -107.3017021038516106 Iter. 5: Coupled cluster CC2 energy : -107.3016837552698206 Iter. 6: Coupled cluster CC2 energy : -107.3017245614297224 Iter. 7: Coupled cluster CC2 energy : -107.3017311552241040 Iter. 8: Coupled cluster CC2 energy : -107.3017281783609604 Iter. 9: Coupled cluster CC2 energy : -107.3017280433167855 Iter. 10: Coupled cluster CC2 energy : -107.3017277982168167 Iter. 11: Coupled cluster CC2 energy : -107.3017276940571492 Iter. 12: Coupled cluster CC2 energy : -107.3017277340651532 Iter. 13: Coupled cluster CC2 energy : -107.3017277425761620 CC2 energy converged to within 0.10D-07 is -107.301727742576 Final 2-norm of the CC vector function: 1.12914652D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9888902805 Total MP2 energy: -107.2973067072 Total CC2 energy: -107.3017277426 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2136705336 5.8142709828 2 0.2622860837 7.1371673974 3 0.2668399153 7.2610834569 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.088057209025223 @@ 1 2 -107.039441658842080 @@ 1 3 -107.034887827309475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6115 % Double Excitation Contribution : 8.3885 % ||T1||/||T2|| : 3.3047 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 | | 0.836290 | | 1 1 | 2 2 | 58 | | -0.407625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.060859 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.075567 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.063212 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.075567 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.063212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8452 % Double Excitation Contribution : 8.1548 % ||T1||/||T2|| : 3.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.572250 | | 2 2 | 2 1 | 114 | | -0.321105 | | 3 3 | 1 1 | 144 | | -0.572250 | | 3 3 | 2 1 | 145 | | 0.321105 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065943 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.191672 Printed all double excitations greater than 0.057113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7187 % Double Excitation Contribution : 9.2813 % ||T1||/||T2|| : 3.1264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.592276 | | 2 2 | 2 1 | 114 | | -0.295928 | | 3 3 | 1 1 | 144 | | 0.592276 | | 3 3 | 2 1 | 145 | | -0.295928 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067056 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.067056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.190493 Printed all double excitations greater than 0.060930 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2125682359 5.7842759384 2 0.2583593112 7.0303144813 3 0.2613595308 7.1119546090 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.089159506659456 @@ 1 2 -107.043368431374873 @@ 1 3 -107.040368211794799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7090 % Double Excitation Contribution (+/-): 1.1933 % / 2.0977 % ||T1||/||T2|| : 5.4209 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 | | 0.851534 | | 1 1 | 2 2 | 58 | | -0.422556 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.038384 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.038384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1783 % Double Excitation Contribution (+/-): 1.1349 % / 1.6867 % ||T1||/||T2|| : 5.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.570150 | | 2 2 | 2 1 | 114 | | -0.339788 | | 3 3 | 1 1 | 144 | | 0.570150 | | 3 3 | 2 1 | 145 | | -0.339788 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007782 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008480 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | 0.007041 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.008186 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.007777 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009373 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009794 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008602 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009050 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.008378 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009078 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011994 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.012515 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007014 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007345 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016791 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017825 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008974 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009513 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010017 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010486 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006774 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | 0.006870 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012096 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013024 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007073 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007583 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014351 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015187 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008364 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008798 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006777 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007121 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007782 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008480 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007041 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008186 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007777 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009373 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009794 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008602 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009050 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008378 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009078 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011994 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012515 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007014 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007345 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016791 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017825 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008974 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009513 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010017 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010486 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006774 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006870 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.012096 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013024 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007073 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007583 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014351 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015187 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008364 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008798 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.006777 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007121 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010951 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026987 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012420 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023984 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017644 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011712 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008115 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007418 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012233 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013589 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009187 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006993 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025492 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022241 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.009502 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026081 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023431 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012727 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010720 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019208 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020885 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013927 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015385 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008975 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010129 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007241 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022241 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.009502 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017525 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.015210 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.010593 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009311 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010779 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011766 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006899 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007928 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026081 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023431 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.015210 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.010593 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009324 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.012727 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010720 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009311 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019208 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020885 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010779 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011766 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013927 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015385 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006899 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007928 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008975 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010129 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007241 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010951 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026987 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012420 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023984 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017644 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011712 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008115 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007418 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012233 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013589 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009187 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197158 Printed all double excitations greater than 0.006719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0343 % Double Excitation Contribution (+/-): 0.8899 % / 2.0758 % ||T1||/||T2|| : 5.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.582583 | | 2 2 | 2 1 | 114 | | 0.332632 | | 3 3 | 1 1 | 144 | | 0.582583 | | 3 3 | 2 1 | 145 | | -0.332632 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007957 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008729 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | -0.007217 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008389 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.009399 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.010241 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008723 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009389 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008571 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009441 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.012136 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.012985 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.007423 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017131 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018395 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008711 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009472 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010205 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.010794 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.007061 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.012377 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.013384 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006921 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007503 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014700 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015580 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008209 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008671 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.006957 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007282 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007957 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008729 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007217 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008389 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009399 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010241 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008723 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009389 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008571 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009441 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012136 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012985 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007423 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017131 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018395 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008711 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009472 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010205 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010794 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.007061 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.012377 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013384 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006921 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007503 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014700 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015580 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008209 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008671 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.006957 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007282 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011596 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028143 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012911 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024703 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018113 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012013 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008301 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007592 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012415 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013514 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009042 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.006903 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.028521 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.009384 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024655 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022822 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028890 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010376 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.014116 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.020168 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021219 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.014703 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.015412 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009638 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009988 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.007036 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006996 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.009384 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024655 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019087 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010060 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.016211 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.010079 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011075 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011410 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007202 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007342 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.022822 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028890 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010060 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.016211 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.009505 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010376 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014116 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.010079 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.020168 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021219 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011075 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011410 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014703 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015412 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007202 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007342 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009638 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009988 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.007036 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006996 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011596 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.028143 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012911 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024703 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018113 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012013 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008301 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007592 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012415 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013514 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009042 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.006888 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996014992 5.4314330830 2 0.2771006787 7.5402930340 3 0.2797260091 7.6117319067 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.102126243398160 @@ 2 2 -107.024627063836064 @@ 2 3 -107.022001733491948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4348 % Double Excitation Contribution : 8.5652 % ||T1||/||T2|| : 3.2673 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 | | 0.834481 | | 1 2 | 2 1 | 64 | | -0.406970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061858 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.087051 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.070341 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.075251 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.061799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.058533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 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 | | 0.805631 | | 2 1 | 2 2 | 33 | | -0.459283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075771 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061103 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074228 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060578 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.059695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6956 % Double Excitation Contribution : 8.3044 % ||T1||/||T2|| : 3.3229 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 | | -0.195802 | | 1 2 | 2 1 | 64 | | -0.383630 | | 1 2 | 3 1 | 65 | | -0.755687 | | 1 2 | 4 1 | 66 | | -0.295952 | | 1 2 | 7 1 | 69 | | 0.244969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.069533 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.080969 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.063136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057635 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1991707629 5.4197121518 2 0.2762539766 7.5172530973 3 0.2776817213 7.5561040066 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.102556979706790 @@ 2 2 -107.025473765958552 @@ 2 3 -107.024046021267580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8432 % Double Excitation Contribution (+/-): 1.0105 % / 2.1464 % ||T1||/||T2|| : 5.5387 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 | | 0.853089 | | 1 2 | 2 1 | 64 | | -0.422796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043497 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.035888 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.038412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8458 % Double Excitation Contribution (+/-): 1.0762 % / 2.0780 % ||T1||/||T2|| : 5.5411 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 | | 0.810952 | | 2 1 | 2 2 | 33 | | -0.472414 | | 2 1 | 3 2 | 34 | | 0.197300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037473 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9105 % Double Excitation Contribution (+/-): 0.9968 % / 2.0927 % ||T1||/||T2|| : 5.6007 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 | | -0.218823 | | 1 2 | 2 1 | 64 | | -0.386981 | | 1 2 | 3 1 | 65 | | -0.750311 | | 1 2 | 4 1 | 66 | | -0.313641 | | 1 2 | 7 1 | 69 | | 0.271706 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.038644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035154 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996014992 5.4314330830 2 0.2771006787 7.5402930340 3 0.2797260091 7.6117319067 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.102126243398132 @@ 3 2 -107.024627063836064 @@ 3 3 -107.022001733491933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4348 % Double Excitation Contribution : 8.5652 % ||T1||/||T2|| : 3.2673 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 | | 0.834481 | | 1 3 | 2 1 | 80 | | -0.406970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.075251 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.061799 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061858 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.087051 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.070341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.058533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 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 | | 0.805631 | | 3 1 | 2 2 | 33 | | -0.459283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074228 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060578 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075771 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061103 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.059695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6956 % Double Excitation Contribution : 8.3044 % ||T1||/||T2|| : 3.3229 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 | | -0.195802 | | 1 3 | 2 1 | 80 | | -0.383630 | | 1 3 | 3 1 | 81 | | -0.755687 | | 1 3 | 4 1 | 82 | | -0.295952 | | 1 3 | 7 1 | 85 | | 0.244969 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.069533 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.080969 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.063136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057635 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1991707629 5.4197121518 2 0.2762539766 7.5172530973 3 0.2776817213 7.5561040066 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.102556979706762 @@ 3 2 -107.025473765958552 @@ 3 3 -107.024046021267594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8432 % Double Excitation Contribution (+/-): 1.0105 % / 2.1464 % ||T1||/||T2|| : 5.5387 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 | | 0.853089 | | 1 3 | 2 1 | 80 | | -0.422796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.038412 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043497 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.035888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8458 % Double Excitation Contribution (+/-): 1.0762 % / 2.0780 % ||T1||/||T2|| : 5.5411 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 | | 0.810952 | | 3 1 | 2 2 | 33 | | -0.472414 | | 3 1 | 3 2 | 34 | | 0.197300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037282 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9105 % Double Excitation Contribution (+/-): 0.9968 % / 2.0927 % ||T1||/||T2|| : 5.6007 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 | | -0.218823 | | 1 3 | 2 1 | 80 | | -0.386981 | | 1 3 | 3 1 | 81 | | -0.750311 | | 1 3 | 4 1 | 82 | | -0.313641 | | 1 3 | 7 1 | 85 | | 0.271706 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.038644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2622862336 7.1371714749 2 0.2635117566 7.1705196514 3 0.3286915721 8.9441526551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.039441508995637 @@ 4 2 -107.038215986022280 @@ 4 3 -106.973036170473790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5205 % Double Excitation Contribution : 8.4795 % ||T1||/||T2|| : 3.2853 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 | | 0.571240 | | 2 3 | 2 1 | 65 | | -0.320540 | | 3 2 | 1 1 | 33 | | 0.571236 | | 3 2 | 2 1 | 34 | | -0.320538 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060574 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7743 % Double Excitation Contribution : 8.2257 % ||T1||/||T2|| : 3.3402 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 | | -0.574405 | | 2 3 | 2 1 | 65 | | 0.317981 | | 3 2 | 1 1 | 33 | | 0.574571 | | 3 2 | 2 1 | 34 | | -0.318074 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060240 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1988 % Double Excitation Contribution : 8.8012 % ||T1||/||T2|| : 3.2190 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 | | 0.340263 | | 2 3 | 2 1 | 65 | | 0.555105 | | 3 2 | 1 1 | 33 | | 0.340410 | | 3 2 | 2 1 | 34 | | 0.555352 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018919 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.013117 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.016594 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012144 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.016048 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.029315 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040746 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.057894 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029411 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013537 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012633 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012099 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022681 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022418 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039978 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015875 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.030286 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023733 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.014217 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046602 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.033558 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.022748 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012244 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015436 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.014120 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026001 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036813 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.051123 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026486 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012547 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.013761 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015407 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023823 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016221 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020181 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019061 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035274 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013138 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.026590 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021073 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012254 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012962 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.019616 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.018000 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017452 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.025119 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.034968 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.021393 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.012770 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.026028 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.030038 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.014044 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041236 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.029239 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.019899 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.013938 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012560 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012100 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.012540 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.013754 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015401 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.023816 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022677 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022406 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039956 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015867 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.030277 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023723 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.014210 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.012958 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.019606 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017992 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017443 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.025107 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.034952 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.021383 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.012764 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.026015 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.030024 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040731 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.057867 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029397 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046580 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.033541 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.022737 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012238 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015429 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.014114 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016214 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018909 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.013111 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.016586 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012139 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.014038 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025992 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012097 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020178 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019051 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035254 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013131 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.026582 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021064 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012248 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.016042 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036797 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.051098 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026473 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041216 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.029225 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.019889 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.013932 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012555 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.029304 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012098 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013534 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190996 Printed all double excitations greater than 0.011867 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2613579956 7.1119128344 2 0.2632934036 7.1645779664 3 0.3284294597 8.9370202139 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.040369746983686 @@ 4 2 -107.038434338936625 @@ 4 3 -106.973298282871156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0343 % Double Excitation Contribution (+/-): 0.8899 % / 2.0759 % ||T1||/||T2|| : 5.7200 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 | | 0.582568 | | 2 3 | 2 1 | 65 | | -0.332687 | | 3 2 | 1 1 | 33 | | 0.582560 | | 3 2 | 2 1 | 34 | | -0.332682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014699 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015578 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.006956 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007281 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006925 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009957 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015196 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008427 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007955 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008727 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007216 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008388 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015123 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019192 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030271 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014381 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024391 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017891 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011782 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008045 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007481 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013190 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008839 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009133 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010064 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013437 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007821 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009398 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010240 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008722 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009388 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008571 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009441 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012137 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012986 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017132 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018397 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010205 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010795 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007061 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012377 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013384 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013393 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009380 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017052 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022821 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026758 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010377 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012647 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020168 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021536 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014703 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015633 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009637 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010218 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007035 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007249 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007425 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008714 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009474 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006923 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007505 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008212 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008673 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011076 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011740 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007205 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007551 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009398 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010240 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008723 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009388 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008571 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009441 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012137 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012986 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017132 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018397 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015124 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019193 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030271 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014381 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024391 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017892 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011782 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008046 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007481 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007425 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008713 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009474 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006923 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007505 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008212 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008673 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009957 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015197 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008428 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013190 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008838 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010205 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010795 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.007061 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012377 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013384 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014699 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015578 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.006956 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007281 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009380 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022822 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010065 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010377 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014703 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007204 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009637 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007955 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008727 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | 0.007216 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008388 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013394 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017052 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026758 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012647 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021536 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015633 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010218 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007249 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009134 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013438 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007821 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011739 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007551 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006925 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020169 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011076 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.006889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9028 % Double Excitation Contribution (+/-): 0.9193 % / 2.1780 % ||T1||/||T2|| : 5.5935 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 | | -0.589897 | | 2 3 | 2 1 | 65 | | 0.326897 | | 3 2 | 1 1 | 33 | | 0.589999 | | 3 2 | 2 1 | 34 | | -0.326952 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014916 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015809 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007056 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007387 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009330 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011123 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015498 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008637 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.008071 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008856 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007319 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008510 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.017427 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020554 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031174 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014848 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024832 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018180 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011973 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008165 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007594 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013097 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008720 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009516 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010276 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013435 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007982 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009563 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010406 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008870 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009538 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008709 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009604 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012335 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013186 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017408 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018686 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010355 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010950 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007182 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012563 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013585 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013911 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009817 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017609 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023663 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027351 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010742 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012903 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020779 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021782 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014997 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015828 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009840 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010332 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007202 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007308 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007334 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008603 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009341 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007402 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008097 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008550 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011285 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011481 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007119 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007380 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009561 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010404 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008869 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009537 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008708 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009602 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.012332 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.013184 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017405 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018683 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.017426 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020551 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031168 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014845 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024828 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.018177 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011971 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008164 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007593 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007333 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008602 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009339 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007401 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008095 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008548 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011121 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015495 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008636 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013096 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008719 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010353 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010948 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007180 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012561 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013583 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014914 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015807 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007055 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007386 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009816 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023658 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010274 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010739 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014995 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007117 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009839 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008070 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008855 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | -0.007318 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008509 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013910 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017606 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027346 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012900 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021778 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015825 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010330 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007307 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009514 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013432 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007980 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011479 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007379 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009329 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020775 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011283 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.007040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6455 % Double Excitation Contribution (+/-): 1.0735 % / 2.2811 % ||T1||/||T2|| : 5.3675 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 | | 0.357476 | | 2 3 | 2 1 | 65 | | 0.565867 | | 3 2 | 1 1 | 33 | | 0.357337 | | 3 2 | 2 1 | 34 | | 0.565638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009344 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009945 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | 0.007677 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.008440 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.008162 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016451 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017904 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.029227 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013993 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010504 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014035 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021113 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009023 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015937 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012434 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007474 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023660 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017086 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011537 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007899 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014762 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015898 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022963 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.025779 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007504 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012503 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007793 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008115 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011707 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012510 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007882 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008530 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009196 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023262 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012280 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017838 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018644 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009736 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007593 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012965 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013996 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010232 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011039 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.009088 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009957 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008150 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.009144 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008119 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008874 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011699 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012759 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.016476 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017780 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010213 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010871 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.012171 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013232 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014400 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.015274 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019395 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020930 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.013852 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014884 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.009393 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010086 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007794 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008117 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011712 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012514 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010514 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014041 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021117 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009023 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015944 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012441 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007478 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009093 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.009962 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008154 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.009148 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008122 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008877 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.011702 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.012763 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.016480 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017784 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010216 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010875 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.012176 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013237 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014407 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.015282 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017915 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.029240 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013998 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023667 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017093 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011542 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007903 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007887 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008535 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009348 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009950 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | 0.007682 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.008444 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023274 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014769 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017841 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022973 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009738 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007507 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010238 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.013858 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.009397 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009204 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012287 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018647 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007594 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014003 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011045 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.008166 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015907 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.025790 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012507 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020936 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014890 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010090 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016458 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012970 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.196617 Printed all double excitations greater than 0.007326 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.3017277425761620 Iter. 1: Coupled cluster CCSD energy : -107.2865286336958093 Iter. 2: Coupled cluster CCSD energy : -107.2900925975619941 Iter. 3: Coupled cluster CCSD energy : -107.2921064564214504 Iter. 4: Coupled cluster CCSD energy : -107.2919075642215603 Iter. 5: Coupled cluster CCSD energy : -107.2918302485866775 Iter. 6: Coupled cluster CCSD energy : -107.2918150186076360 Iter. 7: Coupled cluster CCSD energy : -107.2918053737801074 Iter. 8: Coupled cluster CCSD energy : -107.2917997454446777 Iter. 9: Coupled cluster CCSD energy : -107.2918003539269876 Iter. 10: Coupled cluster CCSD energy : -107.2918003823680664 Iter. 11: Coupled cluster CCSD energy : -107.2918004857307608 Iter. 12: Coupled cluster CCSD energy : -107.2918005174068838 Iter. 13: Coupled cluster CCSD energy : -107.2918004963871539 Iter. 14: Coupled cluster CCSD energy : -107.2918004756642034 Iter. 15: Coupled cluster CCSD energy : -107.2918004710206077 CCSD energy converged to within 0.10D-07 is -107.291800471021 Final 2-norm of the CC vector function: 1.18253319D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9888902805 Total RSTAR energy: -107.3017277426 Total CCSD energy: -107.2918004710 +--------------------------------------------+ ! 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 0.2550435116 6.9400869852 2 0.2965529783 8.0696170319 3 0.3114215806 8.4742122811 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.036756959390075 @@ 1 2 -106.995247492693423 @@ 1 3 -106.980378890414684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2537 % Double Excitation Contribution : 4.7463 % ||T1||/||T2|| : 4.4798 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 | | 0.826990 | | 1 1 | 2 2 | 58 | | -0.442843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.046076 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.047313 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.044233 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.045638 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.044233 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.045638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1308 % Double Excitation Contribution : 4.8692 % ||T1||/||T2|| : 4.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.544109 | | 2 2 | 2 1 | 114 | | -0.359544 | | 3 3 | 1 1 | 144 | | -0.544109 | | 3 3 | 2 1 | 145 | | 0.359544 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010425 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009130 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.013693 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.009987 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013263 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.010735 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.010399 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.009834 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.015601 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.011143 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.023640 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.015182 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.014659 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.011242 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009751 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.018752 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.012709 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022879 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.015515 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.011239 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010425 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009130 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013693 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.009987 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.013263 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.010735 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.010399 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.009834 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.015601 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.011143 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.023640 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.015182 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.014659 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | 0.011242 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009751 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.018752 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.012709 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022879 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.015515 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.011239 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016330 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032710 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.042715 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.022477 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.039263 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.029426 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.020742 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.011657 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015175 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013782 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.010888 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.015030 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.031593 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.018919 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027222 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.017940 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.014379 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010653 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012477 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.013655 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015489 | | 2 2 2 2 | 9 3 1 1 | 121 115 | 7375 | 0.009351 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | -0.010117 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.025533 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.012203 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.028488 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.022361 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.015159 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.011411 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010403 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013715 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018344 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.013179 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.010152 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.025533 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013715 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.012203 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.028488 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.018344 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.022361 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.013179 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.015159 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.010152 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011411 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010403 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.016330 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.032710 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.042715 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.022477 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.039263 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.029426 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.020742 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.011657 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015175 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013782 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.010888 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.015030 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.031593 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.018919 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.027222 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.017940 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.014379 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010653 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012477 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.013655 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015489 | | 3 3 3 3 | 9 3 1 1 | 152 146 | 11622 | -0.009351 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | 0.010117 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010896 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010951 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010951 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.008827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9943 % Double Excitation Contribution : 5.0057 % ||T1||/||T2|| : 4.3563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.596065 | | 2 2 | 2 1 | 114 | | -0.313842 | | 3 3 | 1 1 | 144 | | 0.596065 | | 3 3 | 2 1 | 145 | | -0.313842 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011208 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009914 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.014772 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010788 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.014402 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.010836 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.010663 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.010117 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.016105 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.024977 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011954 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.015314 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.008977 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.010781 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020032 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.010392 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024566 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012855 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012218 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.011208 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009914 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.014772 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.010788 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.014402 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.010836 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.010663 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.010117 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.016105 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.024977 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.011954 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.015314 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.008977 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.010781 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020032 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.010392 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024566 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012855 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012218 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017733 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033027 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043394 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.022587 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.041197 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.031855 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.022139 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012558 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016301 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015202 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011973 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012946 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.024650 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.015005 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021753 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.014998 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.011865 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.028763 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.026479 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.034235 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.017647 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.031605 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.024405 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.016496 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009220 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012205 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011455 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.009502 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.026479 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.020663 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018886 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.011818 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016356 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.011048 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.034235 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.018886 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.009083 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.017647 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.011818 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.031605 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016356 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.024405 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.011048 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.016496 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.009220 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012205 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011455 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009502 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017733 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033027 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.043394 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.022587 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.041197 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.031855 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.022139 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.012558 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016301 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015202 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011973 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012946 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.024650 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.015005 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021753 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.014998 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.011865 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011887 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011887 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011887 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.008949 -------------------------- 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 0.2518465034 6.8530919662 2 0.2885697762 7.8523830510 3 0.2936823925 7.9915044171 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.039953967610145 @@ 1 2 -107.003230694840582 @@ 1 3 -106.998118078552906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.4783 % / 1.1603 % ||T1||/||T2|| : 7.7479 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 | | 0.822763 | | 1 1 | 2 2 | 58 | | -0.454000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005339 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.006454 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006441 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006723 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.005828 | | 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005347 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007871 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006790 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.010962 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005990 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.006598 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.010362 | | 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | 0.005719 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007488 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.008840 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.008480 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.009654 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.014596 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007225 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.022258 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.005614 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.014853 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008127 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.018138 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023486 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | 0.005302 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011930 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005316 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006595 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.008119 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | 0.012045 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.008516 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.010004 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.013062 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006699 | | 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005585 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006129 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008580 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009814 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011521 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013361 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.018888 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.022088 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.010151 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.011812 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018842 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.022781 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.013358 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.016236 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.009821 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.011583 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.005442 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.006263 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007628 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009620 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006062 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006693 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005993 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008068 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.005348 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.005997 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.007402 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.009933 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.012035 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.005565 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.006730 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.010284 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.012658 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.006962 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.008625 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.005468 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.006497 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.005465 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005214 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006129 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008580 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009814 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011521 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013361 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.018888 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.022088 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.010151 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.011812 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018842 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.022781 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.013358 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.016236 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.009821 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.011583 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.005442 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.006263 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007628 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009620 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006062 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006693 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005993 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008068 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.005348 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.005997 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.007402 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.009933 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.012035 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.005565 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.006730 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.010284 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.012658 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.006962 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.008625 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.005468 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.006497 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.005465 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.005120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5355 % Double Excitation Contribution (+/-): 0.5124 % / 0.9521 % ||T1||/||T2|| : 8.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.522293 | | 2 2 | 2 1 | 114 | | -0.372036 | | 2 2 | 3 1 | 115 | | 0.221375 | | 3 3 | 1 1 | 144 | | 0.522293 | | 3 3 | 2 1 | 145 | | -0.372036 | | 3 3 | 3 1 | 146 | | 0.221375 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.005025 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006458 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006318 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.005140 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005039 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.006706 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.007417 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.005149 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.005654 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009800 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.011270 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006773 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007787 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006214 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007015 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005260 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.005751 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007564 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008974 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005607 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006545 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009307 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010966 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006919 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008008 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005412 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005025 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006458 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006318 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.005140 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005039 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006706 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007417 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005149 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005654 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009800 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011270 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006773 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007787 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006214 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007015 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005260 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.005751 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007564 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008974 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005607 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006545 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009307 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010966 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006919 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008008 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005412 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.004858 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014632 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007143 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017263 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013823 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009548 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005486 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007196 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006578 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005292 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008261 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011801 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008973 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006788 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005408 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005529 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005353 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011134 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011284 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.014434 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.011684 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.007492 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.005623 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012399 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013375 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009077 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.010595 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.006155 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007184 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005435 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004960 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011284 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.010874 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011346 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006558 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006935 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009314 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009128 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.005777 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006696 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005128 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.014434 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.011684 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011346 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006558 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009796 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005105 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005985 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007492 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.005623 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.006935 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005105 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012399 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013375 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009314 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009128 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005985 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009077 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010595 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005777 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006696 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006155 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007184 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005128 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005435 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004960 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.004858 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014632 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007143 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017263 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013823 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009548 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005486 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007196 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006578 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005292 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008261 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011801 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008973 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006788 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005408 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005529 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.005353 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005249 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005249 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005249 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.004841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4543 % Double Excitation Contribution (+/-): 0.3639 % / 1.1819 % ||T1||/||T2|| : 7.9808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.542040 | | 2 2 | 2 1 | 114 | | 0.369662 | | 2 2 | 3 1 | 115 | | -0.199976 | | 3 3 | 1 1 | 144 | | 0.542040 | | 3 3 | 2 1 | 145 | | -0.369662 | | 3 3 | 3 1 | 146 | | 0.199976 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005188 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005108 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006823 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.004978 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006614 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.005396 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.005215 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006689 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007825 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.005811 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.009940 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.011827 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006445 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007889 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006265 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007352 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005004 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.005843 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007724 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009379 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005408 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006592 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009516 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011443 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006686 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008044 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005621 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005188 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005108 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006823 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.004978 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006614 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.005396 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005215 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006689 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007825 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005811 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009940 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011827 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006445 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007889 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006265 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007352 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005004 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.005843 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007724 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009379 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005408 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006592 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009516 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011443 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006686 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008044 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005621 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005281 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.015619 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.007582 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.018134 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.014442 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.009973 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005720 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007496 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006852 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.005488 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008603 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011975 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009004 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.006826 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005418 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005227 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.013246 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.013309 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010820 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017151 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.005136 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008967 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011917 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.015251 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.009209 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.011313 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.006172 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.007804 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005726 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.005186 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.013309 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.012486 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005901 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012970 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007901 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.007944 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010922 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.005429 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.006983 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.005613 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010820 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.017151 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005901 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012970 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010577 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005666 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006482 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.005136 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.008967 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007901 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005666 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011917 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.015251 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.007944 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010922 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006482 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009209 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011313 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005429 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006983 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006172 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007804 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005613 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005726 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.005186 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005281 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015619 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007582 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.018134 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.014442 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009973 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005720 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007496 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006852 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005488 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008603 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011975 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009004 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006826 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005418 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005227 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005455 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005398 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005398 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004973 ******************************************************************************* -------------------------- 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 0.2375669055 6.4645243406 2 0.3148064596 8.5663195245 3 0.3167764615 8.6199260018 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.054233565541693 @@ 2 2 -106.976994011398858 @@ 2 3 -106.975024009547738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0548 % Double Excitation Contribution : 4.9452 % ||T1||/||T2|| : 4.3842 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 | | 0.827367 | | 1 2 | 2 1 | 64 | | -0.439107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.056529 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.058052 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.044764 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.045196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2679 % Double Excitation Contribution : 4.7321 % ||T1||/||T2|| : 4.4869 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 | | 0.751148 | | 2 1 | 2 2 | 33 | | -0.509850 | | 2 1 | 3 2 | 34 | | 0.247775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009185 | | 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.010988 | | 2 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.009034 | | 2 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009168 | | 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | 0.014636 | | 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012217 | | 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | 0.020187 | | 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.011494 | | 2 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018694 | | 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.020493 | | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.025772 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.041903 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.021057 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.041784 | | 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.030856 | | 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.020781 | | 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.011139 | | 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.017010 | | 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012543 | | 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.014379 | | 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.018053 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.023846 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.040520 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.020130 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.040888 | | 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.030621 | | 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.020436 | | 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.010994 | | 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.016712 | | 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012482 | | 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.014270 | | 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.012929 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.010141 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.019771 | | 2 1 1 1 | 5 43 1 1 | 5 43 | 5633 | -0.010627 | | 2 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028112 | | 2 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.019653 | | 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022742 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029232 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014738 | | 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.015427 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.019353 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.028392 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.016417 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.028990 | | 2 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.018764 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.014739 | | 2 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.013462 | | 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009887 | | 2 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012859 | | 2 1 1 1 | 1 46 1 1 | 1 46 | 6031 | 0.009233 | | 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.010148 | | 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.009478 | | 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010495 | | 1 1 2 1 | 25 1 1 1 | 87 1 | 87 | 0.009697 | | 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013635 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.010809 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.018058 | | 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | 0.018191 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.017424 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.026647 | | 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | 0.013412 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.041666 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.010470 | | 1 1 2 1 | 42 41 1 1 | 104 41 | 5464 | 0.025470 | | 1 1 2 1 | 43 41 1 1 | 105 41 | 5465 | -0.016250 | | 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | -0.032646 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | -0.042059 | | 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | 0.010113 | | 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | -0.021034 | | 1 1 2 1 | 19 42 1 1 | 81 42 | 5575 | -0.009775 | | 1 1 2 1 | 25 42 1 1 | 87 42 | 5581 | -0.013400 | | 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | -0.012569 | | 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | -0.009047 | | 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.012383 | | 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009868 | | 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | 0.012236 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | -0.016812 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | 0.026838 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.015090 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.027931 | | 1 1 2 1 | 30 43 1 1 | 92 43 | 5720 | -0.018670 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | 0.014261 | | 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | 0.011974 | | 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | -0.009745 | | 1 1 2 1 | 31 44 1 1 | 93 44 | 5855 | -0.011288 | | 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | 0.011445 | | 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | -0.015319 | | 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | 0.014366 | | 1 1 2 1 | 39 44 1 1 | 101 44 | 5863 | 0.009654 | | 1 1 2 1 | 25 45 1 1 | 87 45 | 5983 | 0.009735 | | 1 1 2 1 | 28 45 1 1 | 90 45 | 5986 | -0.009276 | | 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | 0.010936 | | 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | 0.011012 | | 4 1 3 1 | 12 1 1 1 | 130 1 | 130 | 0.009042 | | 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | -0.010010 | | 4 1 3 1 | 5 41 1 1 | 123 41 | 5483 | -0.011726 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.013530 | | 4 1 3 1 | 8 44 1 1 | 126 44 | 5888 | -0.012543 | | 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | 0.012715 | | 4 1 3 1 | 14 44 1 1 | 132 44 | 5894 | 0.009166 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.009496 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.009347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.008701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1797 % Double Excitation Contribution : 4.8203 % ||T1||/||T2|| : 4.4436 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 | | -0.233041 | | 1 2 | 2 1 | 64 | | -0.334148 | | 1 2 | 3 1 | 65 | | -0.739813 | | 1 2 | 4 1 | 66 | | -0.312191 | | 1 2 | 7 1 | 69 | | 0.292572 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.050923 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.050876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195120 Printed all double excitations greater than 0.043910 ******************************************************************************* -------------------------- 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 0.2351497225 6.3987494465 2 0.3123738181 8.5001239824 3 0.3131114720 8.5201965647 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.056650748493851 @@ 2 2 -106.979426652884456 @@ 2 3 -106.978688999038496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3609 % Double Excitation Contribution (+/-): 0.4181 % / 1.2210 % ||T1||/||T2|| : 7.7466 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 | | 0.826969 | | 1 2 | 2 1 | 64 | | -0.454683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.027573 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.028669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.4230 % / 1.1615 % ||T1||/||T2|| : 7.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 65 | | -0.330504 | | 2 1 | 1 2 | 32 | | 0.669315 | | 2 1 | 2 2 | 33 | | -0.473587 | | 2 1 | 3 2 | 34 | | 0.235756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006547 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005468 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005338 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009001 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005115 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.005142 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005425 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008335 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007268 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010200 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.013605 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.017948 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.006058 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.008906 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.014840 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018336 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.011669 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013689 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.007684 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009144 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.005894 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.007508 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005243 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005572 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006353 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007041 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008082 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009283 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010677 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.015588 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018111 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.007792 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.009018 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015156 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018269 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011387 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013653 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007735 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009128 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.005909 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.007457 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005094 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005575 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006351 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005556 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005161 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008500 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012751 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008831 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010448 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013518 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.006891 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007258 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008148 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012104 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007012 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.010515 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013046 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | -0.007177 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.008637 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.005660 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006669 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006218 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006234 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.006005 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.005909 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.009236 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.006083 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.005118 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.007548 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009007 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.007247 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.008790 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.006041 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.007266 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.005606 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.005805 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006075 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.007583 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007929 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.007950 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.011595 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.005846 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.018452 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.011268 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007256 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014534 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.018753 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009407 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006246 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005853 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005652 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005732 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006808 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007872 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010683 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012555 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.006158 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007059 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.010828 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.013050 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | -0.007074 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.008720 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.005675 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.006660 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.005584 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005572 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006179 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005173 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.007219 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.005696 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006857 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.005239 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.005276 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006122 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006174 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.005040 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.006554 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.011127 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.005518 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.011259 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.006159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.005035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4076 % Double Excitation Contribution (+/-): 0.4055 % / 1.1869 % ||T1||/||T2|| : 7.8613 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 | | -0.234735 | | 1 2 | 2 1 | 64 | | -0.296823 | | 1 2 | 3 1 | 65 | | -0.665803 | | 1 2 | 4 1 | 66 | | -0.298639 | | 1 2 | 7 1 | 69 | | 0.299135 | | 2 1 | 1 2 | 32 | | -0.343694 | | 2 1 | 2 2 | 33 | | 0.232991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.005307 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.006762 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009453 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.007828 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.009598 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.005305 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.007009 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.005482 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008002 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009308 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.007782 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.009390 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005845 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.006999 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.006229 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.005108 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.006649 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006624 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006856 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005177 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.008436 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.008397 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.006244 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | -0.006726 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.005994 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | 0.006254 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005465 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | 0.008430 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006033 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | 0.008202 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.018623 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.012202 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.006965 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.008765 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.008885 | | 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | 0.006581 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006755 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007949 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.008846 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.010286 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.015230 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.018191 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.007136 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.008479 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014605 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.017717 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.012242 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.014725 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007404 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009216 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.005158 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.005269 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.006593 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | 0.005583 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | -0.006815 | | 2 1 1 1 | 10 29 2 2 | 41 85 | (-) 11297 | 0.005250 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.006084 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.009159 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.005420 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.010017 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.007475 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.005529 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.005119 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.008214 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.008978 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.008415 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.007818 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.005320 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007492 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.005620 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.007264 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.007979 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | 0.006263 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | -0.005925 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009330 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.011417 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | -0.005215 | | 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | 0.005662 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.006110 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.009450 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.005823 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.007441 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009631 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.005239 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.006191 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.005321 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006437 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.006208 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.006395 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.005678 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.006360 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | 0.005533 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.009406 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.009753 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | 0.008437 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | -0.005269 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.006473 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | 0.006212 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.006545 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.009115 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.014772 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.008125 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | -0.007175 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.011457 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.013869 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.006734 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.005399 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.006210 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.005732 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.008078 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | -0.006375 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | 0.008295 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.005865 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006713 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.005814 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.006822 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.006128 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.008148 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.006113 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007864 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | -0.005608 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | 0.006834 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009408 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.012663 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.022165 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.010886 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.022590 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.006419 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.005117 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | -0.006342 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | -0.005454 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.012297 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.005124 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.005493 | | 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | 0.006644 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.006644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.005048 ******************************************************************************* -------------------------- 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 0.2375669055 6.4645243406 2 0.3148064596 8.5663195245 3 0.3167764615 8.6199260018 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.054233565541708 @@ 3 2 -106.976994011398858 @@ 3 3 -106.975024009547766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0548 % Double Excitation Contribution : 4.9452 % ||T1||/||T2|| : 4.3842 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 | | 0.827367 | | 1 3 | 2 1 | 80 | | -0.439107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.044764 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.045196 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.056529 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.058052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2679 % Double Excitation Contribution : 4.7321 % ||T1||/||T2|| : 4.4869 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 | | 0.751148 | | 3 1 | 2 2 | 33 | | -0.509850 | | 3 1 | 3 2 | 34 | | 0.247775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009168 | | 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.011012 | | 3 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.009042 | | 3 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009185 | | 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | 0.014636 | | 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012217 | | 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | 0.020187 | | 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.011494 | | 3 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018694 | | 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.018053 | | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.023846 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.040520 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.020130 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.040888 | | 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.030621 | | 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.020436 | | 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.010994 | | 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.016712 | | 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012482 | | 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.014270 | | 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.020493 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.025772 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.041903 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.021057 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.041784 | | 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.030856 | | 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.020781 | | 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.011139 | | 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.017010 | | 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012543 | | 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.014379 | | 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.012929 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.010141 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.019771 | | 3 1 1 1 | 5 43 1 1 | 5 43 | 5633 | -0.010627 | | 3 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028112 | | 3 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.019653 | | 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022742 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029232 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014738 | | 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.012236 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.016812 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.026838 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.015090 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.027931 | | 3 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.018670 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.014261 | | 3 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.013462 | | 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009887 | | 3 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012859 | | 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.009478 | | 3 1 1 1 | 1 46 2 1 | 32 46 | 6062 | 0.009233 | | 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.010148 | | 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013635 | | 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.011974 | | 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009745 | | 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010495 | | 1 1 3 1 | 9 1 1 1 | 87 1 | 87 | 0.009697 | | 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | 0.010988 | | 1 1 3 1 | 52 1 1 1 | 130 1 | 130 | 0.009034 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.010809 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.018058 | | 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | 0.018191 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.017424 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.026647 | | 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | 0.013412 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.041666 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.010470 | | 1 1 3 1 | 26 41 1 1 | 104 41 | 5464 | 0.025470 | | 1 1 3 1 | 27 41 1 1 | 105 41 | 5465 | -0.016250 | | 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | -0.032646 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | -0.042059 | | 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | 0.010113 | | 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | -0.021034 | | 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | -0.010010 | | 1 1 3 1 | 45 41 1 1 | 123 41 | 5483 | -0.011726 | | 1 1 3 1 | 3 42 1 1 | 81 42 | 5575 | -0.009775 | | 1 1 3 1 | 9 42 1 1 | 87 42 | 5581 | -0.013400 | | 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | -0.012569 | | 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | -0.009047 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.013530 | | 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | 0.015427 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | -0.019353 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | 0.028392 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.016417 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.028990 | | 1 1 3 1 | 14 43 1 1 | 92 43 | 5720 | -0.018764 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | 0.014739 | | 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | 0.012383 | | 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | -0.009868 | | 1 1 3 1 | 17 44 1 1 | 95 44 | 5857 | -0.012543 | | 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | 0.012715 | | 1 1 3 1 | 23 44 1 1 | 101 44 | 5863 | 0.009166 | | 1 1 3 1 | 46 44 1 1 | 124 44 | 5886 | -0.011288 | | 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | 0.011445 | | 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | -0.015319 | | 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | 0.014366 | | 1 1 3 1 | 54 44 1 1 | 132 44 | 5894 | 0.009654 | | 1 1 3 1 | 9 45 1 1 | 87 45 | 5983 | 0.009735 | | 1 1 3 1 | 12 45 1 1 | 90 45 | 5986 | -0.009276 | | 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | 0.010936 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.009496 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.009347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.008701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1797 % Double Excitation Contribution : 4.8203 % ||T1||/||T2|| : 4.4436 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 | | -0.233041 | | 1 3 | 2 1 | 80 | | -0.334148 | | 1 3 | 3 1 | 81 | | -0.739813 | | 1 3 | 4 1 | 82 | | -0.312191 | | 1 3 | 7 1 | 85 | | 0.292572 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.050923 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.050876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195120 Printed all double excitations greater than 0.043910 ******************************************************************************* -------------------------- 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 0.2351497225 6.3987494465 2 0.3123738181 8.5001239824 3 0.3131114720 8.5201965647 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.056650748493880 @@ 3 2 -106.979426652884456 @@ 3 3 -106.978688999038511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3609 % Double Excitation Contribution (+/-): 0.4181 % / 1.2210 % ||T1||/||T2|| : 7.7466 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 | | 0.826969 | | 1 3 | 2 1 | 80 | | -0.454683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.027573 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.028669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.4230 % / 1.1615 % ||T1||/||T2|| : 7.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 81 | | -0.330504 | | 3 1 | 1 2 | 32 | | 0.669315 | | 3 1 | 2 2 | 33 | | -0.473587 | | 3 1 | 3 2 | 34 | | 0.235756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006547 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005468 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005338 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009001 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005115 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.005142 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005425 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008335 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008082 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010677 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018111 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.009018 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018269 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013653 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009128 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.007457 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005575 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006351 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007268 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010200 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.013605 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.017948 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.006058 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.008906 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.014840 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018336 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011669 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013689 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007684 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009144 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.005894 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.007508 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005243 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005572 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006353 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005556 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005161 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008500 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012751 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008831 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010448 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013518 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.006891 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005732 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007872 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012555 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007059 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013050 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.008720 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006660 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006218 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006234 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.006005 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.005909 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.007219 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.005696 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006857 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.009236 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.006083 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.005606 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006075 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005584 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.007583 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007929 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.007950 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.011595 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.005846 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.018452 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.011268 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007256 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014534 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.018753 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009407 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.005239 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006246 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005853 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.005276 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007258 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008148 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012104 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007012 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.010515 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.013046 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | -0.007177 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | 0.008637 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.005660 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.006669 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.005652 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006122 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006174 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005572 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006179 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005173 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.005118 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009007 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.008790 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.007266 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.005040 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.006554 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.011127 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.005518 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.011259 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.006159 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.005805 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015156 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.011387 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.007735 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.005909 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005094 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006808 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010683 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.006158 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.010828 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | 0.007074 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.005675 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007041 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009283 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.015588 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.007792 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.007247 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.007548 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.006041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.005035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4076 % Double Excitation Contribution (+/-): 0.4055 % / 1.1869 % ||T1||/||T2|| : 7.8613 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 | | -0.234735 | | 1 3 | 2 1 | 80 | | -0.296823 | | 1 3 | 3 1 | 81 | | -0.665803 | | 1 3 | 4 1 | 82 | | -0.298639 | | 1 3 | 7 1 | 85 | | 0.299135 | | 3 1 | 1 2 | 32 | | -0.343694 | | 3 1 | 2 2 | 33 | | 0.232991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.005482 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009308 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.009390 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.006999 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.005307 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.006762 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009453 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.007828 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.009598 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005305 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.007009 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.006229 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.005108 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.006649 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006191 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006437 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.006395 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.006360 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.008436 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.008397 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.006244 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | -0.006726 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.005994 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.008148 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | 0.008202 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.006473 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | 0.006212 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.006545 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.009115 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.014772 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.008125 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | -0.007175 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.011457 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.013869 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.018623 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.012202 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.006965 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.008765 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.008885 | | 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | 0.006581 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.008078 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | 0.008295 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.005865 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.006084 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.009159 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.005420 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.010017 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.007475 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.005529 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.005119 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.008214 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.008978 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.008415 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007864 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | 0.006834 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.006734 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.005399 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006713 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.006110 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.009450 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.005823 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.007441 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009631 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.006624 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006856 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.006644 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005177 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | 0.005533 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.009406 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.009753 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | 0.008437 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | -0.005269 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | 0.006254 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005465 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | 0.008430 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006033 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007949 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.010286 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.018191 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.008479 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.017717 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.014725 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009216 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.005158 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.006593 | | 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | -0.006815 | | 1 1 3 1 | 36 49 1 2 | 114 105 | (-) 14050 | 0.005250 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009408 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.012663 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.022165 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.010886 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.022590 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.006210 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.006419 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.005117 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | -0.006342 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.005814 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.007818 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007492 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.007264 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.007979 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009330 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | -0.005454 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.012297 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.005124 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | 0.006263 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.006822 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | -0.005925 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.011417 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | -0.005215 | | 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | 0.005662 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.005493 | | 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | -0.006644 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.007782 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.005845 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.005239 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.005321 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008002 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.006208 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.006128 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.005678 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.006113 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014605 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | 0.006375 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.005320 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007404 | | 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | -0.005583 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006755 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.015230 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.005732 | | 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.005269 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.008846 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.007136 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | 0.005608 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.012242 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.005620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.005048 ******************************************************************************* -------------------------- 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 0.2965529619 8.0696165854 2 0.2978089113 8.1037927054 3 0.3706585054 10.0861310007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.995247509100466 @@ 4 2 -106.993991559760786 @@ 4 3 -106.921141965637972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9935 % Double Excitation Contribution : 5.0065 % ||T1||/||T2|| : 4.3559 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 | | 0.543722 | | 2 3 | 2 1 | 65 | | -0.359266 | | 3 2 | 1 1 | 33 | | 0.543722 | | 3 2 | 2 1 | 34 | | -0.359265 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010943 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010889 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010889 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010943 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010417 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009123 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022863 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011232 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012543 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015941 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024752 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.013747 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009184 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013287 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012484 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.009103 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013683 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009980 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013254 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017471 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022467 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037439 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019066 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037732 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029168 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020323 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011533 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014981 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013749 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010881 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025179 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017794 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013737 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010417 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011356 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014093 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020519 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.011911 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011642 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010489 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.010728 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010392 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.009827 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015590 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023623 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014648 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009744 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.018739 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015154 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019014 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030761 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.015590 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.029972 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022582 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015552 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011586 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010421 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011134 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015170 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011234 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012699 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015503 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020352 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013302 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.010777 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.010728 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010392 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.009827 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015590 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.023623 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017471 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022467 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037439 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.019066 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037732 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.029168 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020323 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011533 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014981 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013749 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.010881 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011134 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.015170 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.011234 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012699 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015503 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015941 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.024753 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.013747 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025179 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017794 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.013737 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010417 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014648 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009744 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018739 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022863 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011232 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011356 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011642 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010489 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010417 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009123 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013683 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.009980 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013254 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015154 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019014 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.030762 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.015590 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029972 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022582 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015552 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011586 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010421 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014093 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020519 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.011911 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020352 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013303 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.010777 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012543 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009184 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013287 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012484 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.009103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194929 Printed all double excitations greater than 0.008950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2156 % Double Excitation Contribution : 4.7844 % ||T1||/||T2|| : 4.4611 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 | | -0.546142 | | 2 3 | 2 1 | 65 | | 0.358166 | | 3 2 | 1 1 | 33 | | 0.546142 | | 3 2 | 2 1 | 34 | | -0.358165 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011011 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011011 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011011 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.011011 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010437 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009130 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022973 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011287 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.008771 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008994 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013641 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023413 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.012996 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010946 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011598 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.008807 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013729 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010011 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013308 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014996 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.020881 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.036688 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.018571 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037559 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029207 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020278 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011522 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014959 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013765 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010875 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024665 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017612 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013529 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010274 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011029 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013641 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020144 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.011621 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010946 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010216 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.010771 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010435 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.009890 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015658 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023739 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014714 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009800 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.018832 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014996 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018846 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030664 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.015534 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030043 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022723 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015612 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011654 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010491 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.008838 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011110 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015140 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011220 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012681 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015478 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020197 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013323 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.010712 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.010771 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010435 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.009890 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015658 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.023739 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014996 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020881 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036688 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.018571 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037559 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.029207 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.020278 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011522 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014959 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013765 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.010875 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.011110 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015140 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.011220 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012681 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015478 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.013641 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023413 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.012996 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024665 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017612 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013529 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010274 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014714 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009800 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018832 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022973 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011287 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.008771 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011029 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.010946 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010216 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010437 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009130 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013729 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010011 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013308 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014996 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018846 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.030664 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.015534 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030043 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.022723 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015612 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011654 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010491 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | -0.008838 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.013641 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020144 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.011621 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020197 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013323 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.010712 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.008994 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.010946 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011598 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | -0.008807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.008749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1641 % Double Excitation Contribution : 4.8359 % ||T1||/||T2|| : 4.4361 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 | | 0.402705 | | 2 3 | 2 1 | 65 | | 0.523629 | | 3 2 | 1 1 | 33 | | 0.402761 | | 3 2 | 2 1 | 34 | | 0.523703 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010527 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010501 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010500 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010526 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016686 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.009992 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008816 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.013130 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.009762 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012823 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014135 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.022569 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.035453 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.018996 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012092 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013031 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009849 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.010384 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.010010 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012832 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.014172 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027588 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.012417 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.027594 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023178 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.014771 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.010632 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010982 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.036354 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.027713 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019756 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011213 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014601 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013147 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.010582 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011189 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019504 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.028822 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015858 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.010743 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.010684 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018005 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.009332 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009110 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.013689 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010992 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.010792 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022367 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.009203 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.021422 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018421 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.011018 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.010439 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.010026 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.009151 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.015268 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.022727 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.014679 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.008945 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.018369 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022365 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011071 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028874 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.021255 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015235 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011364 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009942 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.009297 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.010682 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018003 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012830 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.014170 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027584 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.012415 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.027591 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023175 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.014769 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.010630 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010981 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.010438 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.010025 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.009150 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015266 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022723 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.014677 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.008943 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.018366 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022362 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022567 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035448 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018993 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.036349 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.027710 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019754 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011212 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014599 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013145 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.010580 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009330 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009109 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.013687 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016684 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.009991 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008815 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.013128 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.009760 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011069 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011188 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009848 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.010742 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.010383 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.010009 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010990 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.010790 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022364 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.009202 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.021419 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018419 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.011016 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012822 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019501 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028818 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.015856 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028870 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.021252 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015233 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011363 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009941 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014133 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.009296 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012090 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.008796 ******************************************************************************* -------------------------- 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 0.2936808345 7.9914620216 2 0.2974379763 8.0936990516 3 0.3699747683 10.0675255686 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.998119636558940 @@ 4 2 -106.994362494726019 @@ 4 3 -106.921825702705092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.3639 % / 1.1819 % ||T1||/||T2|| : 7.9807 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 | | 0.542037 | | 2 3 | 2 1 | 65 | | -0.369665 | | 2 3 | 3 1 | 66 | | 0.199964 | | 3 2 | 1 1 | 33 | | 0.542036 | | 3 2 | 2 1 | 34 | | -0.369665 | | 3 2 | 3 1 | 35 | | 0.199964 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005398 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005454 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005454 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005398 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005188 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009516 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011443 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005621 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006857 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011956 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006573 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005910 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006474 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005069 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005108 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006823 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.004978 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006614 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007356 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010255 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018104 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009173 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018644 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014524 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010086 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005740 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007464 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006850 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005442 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012716 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009157 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006991 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005350 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005628 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005902 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009618 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005558 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005234 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.005395 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005215 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006689 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007825 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009940 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011827 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006265 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007352 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007724 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009380 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005888 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008332 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010820 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014668 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005136 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007376 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011918 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014740 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009210 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011230 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006172 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007691 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005757 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005187 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005811 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006444 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007890 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005004 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.005843 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005407 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006592 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006686 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008045 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007943 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010184 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005429 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006833 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005449 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.005395 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005215 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006689 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007825 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009940 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011827 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007356 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010255 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018104 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009173 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018644 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014524 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010086 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005740 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007464 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006850 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005442 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.005811 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006444 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007890 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005004 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.005843 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005407 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006592 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006686 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008045 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006857 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011956 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.006573 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012716 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009157 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.006991 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005350 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006265 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007352 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007724 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009380 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009516 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011443 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005621 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010820 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005902 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005234 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.005136 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009210 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.005429 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006172 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005188 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.005108 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006823 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.004978 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006614 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005888 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008332 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014668 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007376 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014740 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011230 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007691 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005757 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005187 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005628 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009618 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.005558 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010184 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006833 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.005449 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005910 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006474 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005069 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011918 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3837 % Double Excitation Contribution (+/-): 0.3756 % / 1.2407 % ||T1||/||T2|| : 7.8019 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 | | -0.554219 | | 2 3 | 2 1 | 65 | | 0.364231 | | 3 2 | 1 1 | 33 | | 0.554219 | | 3 2 | 2 1 | 34 | | -0.364229 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005544 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005544 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005544 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005544 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005313 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009693 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011662 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005728 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006229 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007900 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012416 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006849 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006519 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006304 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005226 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006973 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005088 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006752 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008812 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011343 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018988 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009665 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019212 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014890 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010362 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005888 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007654 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007021 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005572 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012727 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009054 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006955 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005306 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005752 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006071 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009616 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005621 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.005500 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005317 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006819 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007971 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010136 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012061 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006371 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007478 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007868 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009562 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006124 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008645 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011396 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015111 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005413 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007589 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012485 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015066 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009540 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011445 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006418 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007840 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005850 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005283 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005703 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006312 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007731 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.005729 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005293 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006463 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006545 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007881 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008172 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010052 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005418 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006655 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005363 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.005500 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005317 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006819 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007971 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010136 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012061 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008812 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011343 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018988 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.009665 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019212 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014890 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010362 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005888 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007654 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007021 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005572 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.005703 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006312 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007731 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.005729 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005293 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006463 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006545 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007881 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007900 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012416 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.006849 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012727 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009054 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006955 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005306 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.006370 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.007478 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007867 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009562 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009693 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011662 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005728 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011396 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006071 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.005413 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009540 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005418 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006418 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005313 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005226 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006973 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005088 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006752 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006124 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008645 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015111 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.007589 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015066 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011445 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007840 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005850 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005283 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005752 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009616 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.005621 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010052 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006655 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005363 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006229 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006519 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006304 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012485 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.005085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3578 % Double Excitation Contribution (+/-): 0.4188 % / 1.2234 % ||T1||/||T2|| : 7.7391 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 | | 0.423150 | | 2 3 | 2 1 | 65 | | 0.519433 | | 3 2 | 1 1 | 33 | | 0.423331 | | 3 2 | 2 1 | 34 | | 0.519691 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005187 | | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005226 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005223 | | 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005184 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007274 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008755 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.006521 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.006370 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008351 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009394 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017429 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008693 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005978 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006434 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005450 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.005254 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005747 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.008788 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014599 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.007078 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.014631 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012134 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007815 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005608 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005762 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017852 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013774 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009720 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005539 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007221 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006513 | | 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.005259 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007278 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007445 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011380 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014131 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007007 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005263 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.005608 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008098 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009430 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.005933 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007183 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011238 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007331 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010748 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011874 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006316 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.005507 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.009824 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.011418 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008152 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009627 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.005857 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.005211 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.006370 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.007622 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009419 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.011321 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.006182 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007316 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007480 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009144 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009217 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011131 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.005509 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011353 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014121 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008656 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010585 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005937 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007473 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005605 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.005606 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008095 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009426 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005745 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.008785 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014594 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.007076 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.014625 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012129 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007811 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005606 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005759 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005209 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.006367 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007618 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009414 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011315 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.006179 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007312 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007477 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009139 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009212 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011125 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009389 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017420 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008688 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017843 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013767 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009715 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005536 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007217 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006509 | | 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.005257 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005931 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007180 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007271 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008751 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.006517 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005506 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011232 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007275 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010744 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011374 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006313 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005260 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008149 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008652 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005934 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005448 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005252 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007328 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011869 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.005505 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.011413 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009622 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.005855 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.006367 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007441 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014124 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007003 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014114 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010580 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007470 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005602 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008348 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005975 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006431 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.009819 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.005126 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2918004710206077 Iter. 1: Coupled cluster CC3 energy : -107.3031178298312227 Iter. 2: Coupled cluster CC3 energy : -107.3024282843555142 Iter. 3: Coupled cluster CC3 energy : -107.3025417793389096 Iter. 4: Coupled cluster CC3 energy : -107.3026302072183000 Iter. 5: Coupled cluster CC3 energy : -107.3026418362180010 Iter. 6: Coupled cluster CC3 energy : -107.3026322042226468 Iter. 7: Coupled cluster CC3 energy : -107.3026326838678131 Iter. 8: Coupled cluster CC3 energy : -107.3026337726246169 Iter. 9: Coupled cluster CC3 energy : -107.3026334905945589 Iter. 10: Coupled cluster CC3 energy : -107.3026335792143868 Iter. 11: Coupled cluster CC3 energy : -107.3026336069437434 Iter. 12: Coupled cluster CC3 energy : -107.3026335765353707 Iter. 13: Coupled cluster CC3 energy : -107.3026335759146264 CC3 energy converged to within 0.10D-07 is -107.302633575915 Final 2-norm of the CC vector function: 1.82694889D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9888902805 Total RSTAR energy: -107.2918004710 Total CC3 energy: -107.3026335759 +--------------------------------------------+ ! 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= 0.311422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2499764509 6.8022052493 2 0.2946317622 8.0173380807 3 0.3057974150 8.3211709490 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.052657124999300 @@ 1 2 -107.008001813750809 @@ 1 3 -106.996836160951815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.806725 | | 1 1 | 2 2 | 58 | | -0.430834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.065049 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081703 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067089 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081703 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2873 % Double Excitation Contribution : 8.7127 % ||T1||/||T2|| : 3.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.532434 | | 2 2 | 2 1 | 114 | | -0.353996 | | 3 3 | 1 1 | 144 | | -0.532434 | | 3 3 | 2 1 | 145 | | 0.353996 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065397 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.191089 Printed all double excitations greater than 0.059035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7311 % Double Excitation Contribution : 10.2689 % ||T1||/||T2|| : 2.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.571001 | | 2 2 | 2 1 | 114 | | -0.318790 | | 3 3 | 1 1 | 144 | | 0.571001 | | 3 3 | 2 1 | 145 | | -0.318790 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067994 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.067994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.189453 Printed all double excitations greater than 0.064090 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= 0.305797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249997 6.802758 2 0.294641 8.017587 3 0.305823 8.321866 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.996810629940370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4224 % Double Excitation Contribution : 9.5776 % ||T1||/||T2|| : 3.0726 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 | | 0.806849 | | 1 1 | 2 2 | 58 | | -0.430884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064973 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081517 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067013 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081517 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3050 % Double Excitation Contribution : 8.6950 % ||T1||/||T2|| : 3.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.532527 | | 2 2 | 2 1 | 114 | | -0.353977 | | 3 3 | 1 1 | 144 | | -0.532527 | | 3 3 | 2 1 | 145 | | 0.353977 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065306 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.191107 Printed all double excitations greater than 0.058975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7598 % Double Excitation Contribution : 10.2402 % ||T1||/||T2|| : 2.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.571103 | | 2 2 | 2 1 | 114 | | -0.318822 | | 3 3 | 1 1 | 144 | | 0.571103 | | 3 3 | 2 1 | 145 | | -0.318822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067879 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.067879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.189483 Printed all double excitations greater than 0.064001 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= 0.294641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250039 6.803903 2 0.294657 8.018038 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.007976092977060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4743 % Double Excitation Contribution : 9.5257 % ||T1||/||T2|| : 3.0819 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 | | 0.807091 | | 1 1 | 2 2 | 58 | | -0.430995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064830 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081154 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066861 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081154 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.190236 Printed all double excitations greater than 0.061728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3392 % Double Excitation Contribution : 8.6608 % ||T1||/||T2|| : 3.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.532670 | | 2 2 | 2 1 | 114 | | -0.353998 | | 3 3 | 1 1 | 144 | | -0.532670 | | 3 3 | 2 1 | 145 | | 0.353998 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065122 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.065122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.191143 Printed all double excitations greater than 0.058858 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250209 6.808529 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250209 6.808532 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.052424621831435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6704 % Double Excitation Contribution : 9.3296 % ||T1||/||T2|| : 3.1175 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 | | 0.807823 | | 1 1 | 2 2 | 58 | | -0.431566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064285 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.079752 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066257 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.079752 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.190442 Printed all double excitations greater than 0.061089 -------------------------- 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= 0.293682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2478850815 6.7452961937 2 0.2884527216 7.8491978346 3 0.2926561583 7.9635791636 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.054748494375048 @@ 1 2 -107.014180854287957 @@ 1 3 -107.009977417662839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3095 % Double Excitation Contribution (+/-): 1.3161 % / 2.3745 % ||T1||/||T2|| : 5.1085 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 | | 0.819730 | | 1 1 | 2 2 | 58 | | -0.448110 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041139 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1563 % Double Excitation Contribution (+/-): 1.2058 % / 1.6379 % ||T1||/||T2|| : 5.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.523806 | | 2 2 | 2 1 | 114 | | -0.370288 | | 2 2 | 3 1 | 115 | | 0.212463 | | 3 3 | 1 1 | 144 | | 0.523806 | | 3 3 | 2 1 | 145 | | -0.370288 | | 3 3 | 3 1 | 146 | | 0.212463 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007544 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008450 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.006987 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009104 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009457 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008542 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009193 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007305 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007699 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011407 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011912 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008312 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008669 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015439 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016888 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010209 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011216 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008836 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009568 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007265 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007649 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010151 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011654 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007303 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008267 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013075 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008343 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009405 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007544 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008450 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.006987 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009104 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009457 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008542 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009193 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007305 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007699 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011407 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011912 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008312 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008669 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015439 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016888 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010209 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011216 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008836 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009568 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007265 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007649 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010151 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011654 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007303 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008267 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011388 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013075 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008343 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009405 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008415 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023397 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011253 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023241 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016517 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011436 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007780 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012948 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015600 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010523 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008047 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024685 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023695 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007681 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026942 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020902 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014142 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009893 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018762 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019493 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011414 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013221 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007955 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009004 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023695 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007681 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021341 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020060 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011443 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012108 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013503 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013017 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006922 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008167 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026942 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020902 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020060 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011443 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014768 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008106 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007424 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014142 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009893 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012108 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008106 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018762 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019493 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013503 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013017 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007424 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011414 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013221 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006922 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008167 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007955 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009004 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008415 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023397 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011253 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023241 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016517 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011436 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007780 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012948 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015600 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010523 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.006745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9994 % Double Excitation Contribution (+/-): 0.7607 % / 2.2399 % ||T1||/||T2|| : 5.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.539891 | | 2 2 | 2 1 | 114 | | 0.367283 | | 3 3 | 1 1 | 144 | | 0.539891 | | 3 3 | 2 1 | 145 | | -0.367283 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007933 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.009220 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.009890 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008825 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009478 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007426 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008246 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.011482 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.012509 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007924 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008909 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015725 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017631 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009877 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011372 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008914 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.009997 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006983 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007794 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010355 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012123 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007098 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008339 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011590 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013592 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008084 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009478 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007933 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009220 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009890 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008825 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009478 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007426 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.008246 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011482 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012509 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007924 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008909 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015725 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017631 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009877 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011372 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008914 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009997 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.006983 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007794 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010355 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012123 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007098 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008339 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011590 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013592 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008084 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009478 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009047 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024770 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011865 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024283 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.017163 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011888 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008071 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013422 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015843 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010570 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008105 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.026837 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007792 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025683 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020577 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.029728 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009624 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015690 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018203 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021801 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011771 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.013796 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007950 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009703 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007792 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025683 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022701 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010964 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021470 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012931 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011899 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.015100 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008200 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.020577 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.029728 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010964 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021470 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015107 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008517 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007748 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009624 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015690 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012931 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008517 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018203 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021801 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011899 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.015100 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007748 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011771 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013796 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008200 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007950 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009703 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009047 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024770 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011865 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024283 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017163 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011888 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008071 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013422 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015843 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010570 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.006929 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= 0.292656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247872 6.744949 2 0.288449 7.849087 3 0.292646 7.963293 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.009987950855987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3095 % Double Excitation Contribution (+/-): 1.3161 % / 2.3744 % ||T1||/||T2|| : 5.1085 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 | | 0.819727 | | 1 1 | 2 2 | 58 | | -0.448111 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041139 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1574 % Double Excitation Contribution (+/-): 1.2051 % / 1.6375 % ||T1||/||T2|| : 5.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.523816 | | 2 2 | 2 1 | 114 | | -0.370283 | | 2 2 | 3 1 | 115 | | 0.212482 | | 3 3 | 1 1 | 144 | | 0.523816 | | 3 3 | 2 1 | 145 | | -0.370283 | | 3 3 | 3 1 | 146 | | 0.212482 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007543 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008447 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.006984 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009101 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009452 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008541 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009192 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007304 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007698 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011404 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011907 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008310 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008666 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015437 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016884 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010207 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011213 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008834 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009566 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007264 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007647 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010150 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011653 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007301 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008266 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013074 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008342 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009404 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007543 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008447 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.006984 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009101 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009452 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008541 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009192 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007304 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007698 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011404 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011907 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008310 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008666 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015437 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016884 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010207 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011213 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008834 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009566 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007264 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007647 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010150 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011653 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007301 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008266 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011388 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013074 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008342 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009404 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008410 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023391 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011251 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023238 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016516 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011437 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007783 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012942 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015598 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010523 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008047 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024676 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023686 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007680 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026934 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020895 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014136 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009891 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018755 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019491 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011412 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013219 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007952 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009004 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023686 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007680 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021331 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020053 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011439 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012102 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013497 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013015 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006919 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008166 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026934 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020895 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020053 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011439 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014765 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008103 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007421 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014136 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009891 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012102 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008103 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018755 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019491 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013497 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013015 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007421 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011412 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013219 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006919 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008166 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007952 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009004 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008410 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023391 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011251 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023238 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016516 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011437 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007783 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012942 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015598 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010523 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9994 % Double Excitation Contribution (+/-): 0.7607 % / 2.2399 % ||T1||/||T2|| : 5.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.539891 | | 2 2 | 2 1 | 114 | | 0.367283 | | 3 3 | 1 1 | 144 | | 0.539891 | | 3 3 | 2 1 | 145 | | -0.367283 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007933 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.009220 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.009890 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008825 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009478 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007426 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008246 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.011482 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.012509 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007924 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008909 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015725 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017631 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009877 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011372 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008914 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.009997 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006983 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007794 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010355 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012123 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007098 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008339 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011590 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013592 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008084 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009478 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007933 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009220 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009890 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008825 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009478 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007426 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.008246 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011482 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.012509 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007924 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008909 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015725 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017631 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009877 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011372 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008914 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009997 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.006983 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007794 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010355 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012123 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007098 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008339 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011590 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013592 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008084 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009478 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009047 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024770 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011865 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024283 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.017163 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011888 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008071 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013422 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015843 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010570 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008105 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.026837 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007792 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025683 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020577 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.029728 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009624 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015690 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018203 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021801 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011771 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.013796 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007950 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009703 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007792 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025683 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022701 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010964 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021470 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012931 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011899 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.015100 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008200 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.020577 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.029728 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010964 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021470 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015107 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008517 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007748 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009624 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015690 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012931 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008517 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018203 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021801 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011899 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.015100 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007748 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011771 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013796 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008200 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007950 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009703 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009047 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024770 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011865 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024283 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017163 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011888 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008071 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013422 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015843 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010570 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.006929 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= 0.288449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247912 6.746018 2 0.288456 7.849291 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.014177444629070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3201 % Double Excitation Contribution (+/-): 1.3117 % / 2.3682 % ||T1||/||T2|| : 5.1161 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 | | 0.819787 | | 1 1 | 2 2 | 58 | | -0.448110 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041056 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1624 % Double Excitation Contribution (+/-): 1.2025 % / 1.6352 % ||T1||/||T2|| : 5.8516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.523848 | | 2 2 | 2 1 | 114 | | -0.370273 | | 2 2 | 3 1 | 115 | | 0.212484 | | 3 3 | 1 1 | 144 | | 0.523848 | | 3 3 | 2 1 | 145 | | -0.370273 | | 3 3 | 3 1 | 146 | | 0.212484 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007540 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008431 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.006973 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.009085 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009437 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008527 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009178 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007293 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007687 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.011390 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011893 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008301 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008657 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015422 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016869 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010198 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011204 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008828 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009559 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007259 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007642 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010144 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011647 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007297 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008262 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011384 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013070 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008339 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009401 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007540 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008431 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.006973 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.009085 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.009437 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008527 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009178 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007293 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007687 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.011390 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011893 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008301 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008657 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015422 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016869 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010198 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011204 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008828 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.009559 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007259 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007642 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010144 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011647 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007297 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008262 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011384 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013070 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008339 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009401 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008399 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023360 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011239 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023224 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016510 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011434 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007782 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012927 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015588 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010519 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008044 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024625 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023643 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007666 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026894 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020864 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014116 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009878 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018739 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019476 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011407 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013214 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007948 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009001 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023643 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007666 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021297 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020028 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011423 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012088 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013487 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013006 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006916 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008163 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026894 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020864 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020028 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011423 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014754 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008095 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007418 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014116 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009878 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012088 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008095 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018739 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019476 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013487 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013006 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007418 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011407 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013214 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006916 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008163 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007948 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009001 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008399 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023360 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011239 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023224 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016510 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011434 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007782 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012927 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015588 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010519 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.006738 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248026 6.749129 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248027 6.749166 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.054606265924633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4025 % Double Excitation Contribution (+/-): 1.2738 % / 2.3237 % ||T1||/||T2|| : 5.1766 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 | | 0.820003 | | 1 1 | 2 2 | 58 | | -0.448324 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.040408 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.040408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037934 ******************************************************************************* -------------------------- 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= 0.316776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2339283840 6.3655151338 2 0.3116212352 8.4796451593 3 0.3146561016 8.5622280743 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.068705191945554 @@ 2 2 -106.991012340703165 @@ 2 3 -106.987977474328659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3922 % Double Excitation Contribution : 9.6078 % ||T1||/||T2|| : 3.0673 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 | | 0.806237 | | 1 2 | 2 1 | 64 | | -0.428862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.090218 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077404 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080928 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.190150 Printed all double excitations greater than 0.061993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0471 % Double Excitation Contribution : 8.9529 % ||T1||/||T2|| : 3.1890 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 | | 0.743687 | | 2 1 | 2 2 | 33 | | -0.507296 | | 2 1 | 3 2 | 34 | | 0.239357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074145 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060649 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.073096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190837 Printed all double excitations greater than 0.059843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0279 % Double Excitation Contribution : 8.9721 % ||T1||/||T2|| : 3.1852 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 | | -0.223377 | | 1 2 | 2 1 | 64 | | -0.333892 | | 1 2 | 3 1 | 65 | | -0.734733 | | 1 2 | 4 1 | 66 | | -0.318731 | | 1 2 | 7 1 | 69 | | 0.289279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.071540 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.080615 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.067863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 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= 0.314656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233937 6.365750 2 0.311627 8.479798 3 0.314659 8.562317 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 -106.987974198100176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4012 % Double Excitation Contribution : 9.5988 % ||T1||/||T2|| : 3.0689 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 | | 0.806276 | | 1 2 | 2 1 | 64 | | -0.428892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.090162 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077377 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080871 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0549 % Double Excitation Contribution : 8.9451 % ||T1||/||T2|| : 3.1905 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 | | 0.743737 | | 2 1 | 2 2 | 33 | | -0.507287 | | 2 1 | 3 2 | 34 | | 0.239362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074096 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060625 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.073047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190845 Printed all double excitations greater than 0.059817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0357 % Double Excitation Contribution : 8.9643 % ||T1||/||T2|| : 3.1867 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 | | -0.223416 | | 1 2 | 2 1 | 64 | | -0.333902 | | 1 2 | 3 1 | 65 | | -0.734747 | | 1 2 | 4 1 | 66 | | -0.318736 | | 1 2 | 7 1 | 69 | | 0.289296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.071490 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.080564 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.067837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190825 Printed all double excitations greater than 0.059881 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= 0.311627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233946 6.366003 2 0.311635 8.480008 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.990999023704077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4146 % Double Excitation Contribution : 9.5854 % ||T1||/||T2|| : 3.0712 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 | | 0.806343 | | 1 2 | 2 1 | 64 | | -0.428920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.090076 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077340 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080776 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.190173 Printed all double excitations greater than 0.061921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0665 % Double Excitation Contribution : 8.9335 % ||T1||/||T2|| : 3.1928 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 | | 0.743803 | | 2 1 | 2 2 | 33 | | -0.507295 | | 2 1 | 3 2 | 34 | | 0.239379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074018 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060592 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.072967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059778 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234154 6.371645 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234154 6.371646 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.068479898420392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7215 % Double Excitation Contribution : 9.2785 % ||T1||/||T2|| : 3.1269 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 | | 0.807686 | | 1 2 | 2 1 | 64 | | -0.429645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.088100 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076478 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.078483 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060921 ******************************************************************************* -------------------------- 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= 0.313111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324512136 6.3253192840 2 0.3099993252 8.4355107416 3 0.3116079283 8.4792830596 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.070182362289344 @@ 2 2 -106.992634250761697 @@ 2 3 -106.991025647624241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5126 % Double Excitation Contribution (+/-): 1.0257 % / 2.4617 % ||T1||/||T2|| : 5.2606 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 | | 0.822392 | | 1 2 | 2 1 | 64 | | -0.448773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045154 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039054 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037760 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7174 % Double Excitation Contribution (+/-): 1.0189 % / 2.2637 % ||T1||/||T2|| : 5.4280 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 | | 0.744400 | | 2 1 | 2 2 | 33 | | -0.521823 | | 2 1 | 3 2 | 34 | | 0.253047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036238 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7686 % Double Excitation Contribution (+/-): 0.9508 % / 2.2806 % ||T1||/||T2|| : 5.4723 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 | | -0.253133 | | 1 2 | 2 1 | 64 | | -0.327778 | | 1 2 | 3 1 | 65 | | -0.723334 | | 1 2 | 4 1 | 66 | | -0.335535 | | 1 2 | 7 1 | 69 | | 0.319132 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.038628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035952 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= 0.311608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232433 6.324827 2 0.309982 8.435052 3 0.311591 8.478825 Converged root to diff. 0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.991042490345293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5126 % Double Excitation Contribution (+/-): 1.0257 % / 2.4617 % ||T1||/||T2|| : 5.2606 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 | | 0.822395 | | 1 2 | 2 1 | 64 | | -0.448770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045154 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039054 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037760 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7174 % Double Excitation Contribution (+/-): 1.0189 % / 2.2637 % ||T1||/||T2|| : 5.4280 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 | | 0.744401 | | 2 1 | 2 2 | 33 | | -0.521823 | | 2 1 | 3 2 | 34 | | 0.253047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036239 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7686 % Double Excitation Contribution (+/-): 0.9508 % / 2.2806 % ||T1||/||T2|| : 5.4723 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 | | -0.253123 | | 1 2 | 2 1 | 64 | | -0.327785 | | 1 2 | 3 1 | 65 | | -0.723336 | | 1 2 | 4 1 | 66 | | -0.335539 | | 1 2 | 7 1 | 69 | | 0.319135 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.038628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035952 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= 0.309982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232466 6.325716 2 0.310012 8.435845 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.992621965995966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5181 % Double Excitation Contribution (+/-): 1.0239 % / 2.4580 % ||T1||/||T2|| : 5.2650 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 | | 0.822425 | | 1 2 | 2 1 | 64 | | -0.448786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045109 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039032 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037712 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7222 % Double Excitation Contribution (+/-): 1.0172 % / 2.2606 % ||T1||/||T2|| : 5.4321 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 | | 0.744438 | | 2 1 | 2 2 | 33 | | -0.521829 | | 2 1 | 3 2 | 34 | | 0.253037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036209 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232620 6.329917 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232622 6.329965 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.070011648752299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6492 % Double Excitation Contribution (+/-): 0.9777 % / 2.3731 % ||T1||/||T2|| : 5.3706 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 | | 0.822775 | | 1 2 | 2 1 | 64 | | -0.449190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.044044 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038546 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036610 ******************************************************************************* -------------------------- 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= 0.316776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2339283840 6.3655151338 2 0.3116212352 8.4796451593 3 0.3146561016 8.5622280743 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.068705191945554 @@ 3 2 -106.991012340703165 @@ 3 3 -106.987977474328659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3922 % Double Excitation Contribution : 9.6078 % ||T1||/||T2|| : 3.0673 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 | | 0.806237 | | 1 3 | 2 1 | 80 | | -0.428862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080928 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065706 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.090218 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.190150 Printed all double excitations greater than 0.061993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0471 % Double Excitation Contribution : 8.9529 % ||T1||/||T2|| : 3.1890 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 | | 0.743687 | | 3 1 | 2 2 | 33 | | -0.507296 | | 3 1 | 3 2 | 34 | | 0.239357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.073096 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074145 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190837 Printed all double excitations greater than 0.059843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0279 % Double Excitation Contribution : 8.9721 % ||T1||/||T2|| : 3.1852 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 | | -0.223377 | | 1 3 | 2 1 | 80 | | -0.333892 | | 1 3 | 3 1 | 81 | | -0.734733 | | 1 3 | 4 1 | 82 | | -0.318731 | | 1 3 | 7 1 | 85 | | 0.289279 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.071540 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.080615 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.067863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 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= 0.314656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233937 6.365750 2 0.311627 8.479798 3 0.314659 8.562317 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 -106.987974198100176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4012 % Double Excitation Contribution : 9.5988 % ||T1||/||T2|| : 3.0689 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 | | 0.806276 | | 1 3 | 2 1 | 80 | | -0.428892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080871 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065681 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.090162 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0549 % Double Excitation Contribution : 8.9451 % ||T1||/||T2|| : 3.1905 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 | | 0.743737 | | 3 1 | 2 2 | 33 | | -0.507287 | | 3 1 | 3 2 | 34 | | 0.239362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.073047 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074096 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190845 Printed all double excitations greater than 0.059817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0357 % Double Excitation Contribution : 8.9643 % ||T1||/||T2|| : 3.1867 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 | | -0.223416 | | 1 3 | 2 1 | 80 | | -0.333902 | | 1 3 | 3 1 | 81 | | -0.734747 | | 1 3 | 4 1 | 82 | | -0.318736 | | 1 3 | 7 1 | 85 | | 0.289296 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.071490 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.080564 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.067837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190825 Printed all double excitations greater than 0.059881 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= 0.311627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233946 6.366003 2 0.311635 8.480008 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.990999023704077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4146 % Double Excitation Contribution : 9.5854 % ||T1||/||T2|| : 3.0712 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 | | 0.806343 | | 1 3 | 2 1 | 80 | | -0.428920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080776 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065641 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.090076 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.190173 Printed all double excitations greater than 0.061921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0665 % Double Excitation Contribution : 8.9335 % ||T1||/||T2|| : 3.1928 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 | | 0.743803 | | 3 1 | 2 2 | 33 | | -0.507295 | | 3 1 | 3 2 | 34 | | 0.239379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.072967 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074018 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059778 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234154 6.371645 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234154 6.371646 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.068479898420378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7215 % Double Excitation Contribution : 9.2785 % ||T1||/||T2|| : 3.1269 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 | | 0.807686 | | 1 3 | 2 1 | 80 | | -0.429645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.078483 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064659 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.088100 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060921 ******************************************************************************* -------------------------- 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= 0.313111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324512136 6.3253192840 2 0.3099993252 8.4355107416 3 0.3116079283 8.4792830596 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.070182362289344 @@ 3 2 -106.992634250761697 @@ 3 3 -106.991025647624227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5126 % Double Excitation Contribution (+/-): 1.0257 % / 2.4617 % ||T1||/||T2|| : 5.2606 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 | | 0.822392 | | 1 3 | 2 1 | 80 | | -0.448773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041208 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045154 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039054 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7174 % Double Excitation Contribution (+/-): 1.0189 % / 2.2637 % ||T1||/||T2|| : 5.4280 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 | | 0.744400 | | 3 1 | 2 2 | 33 | | -0.521823 | | 3 1 | 3 2 | 34 | | 0.253047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036473 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7686 % Double Excitation Contribution (+/-): 0.9508 % / 2.2806 % ||T1||/||T2|| : 5.4723 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 | | -0.253133 | | 1 3 | 2 1 | 80 | | -0.327778 | | 1 3 | 3 1 | 81 | | -0.723334 | | 1 3 | 4 1 | 82 | | -0.335535 | | 1 3 | 7 1 | 85 | | 0.319132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.038628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035952 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= 0.311608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232433 6.324827 2 0.309982 8.435052 3 0.311591 8.478825 Converged root to diff. 0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.991042490345293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5126 % Double Excitation Contribution (+/-): 1.0257 % / 2.4617 % ||T1||/||T2|| : 5.2606 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 | | 0.822395 | | 1 3 | 2 1 | 80 | | -0.448770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041208 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045154 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039054 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7174 % Double Excitation Contribution (+/-): 1.0189 % / 2.2637 % ||T1||/||T2|| : 5.4280 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 | | 0.744401 | | 3 1 | 2 2 | 33 | | -0.521823 | | 3 1 | 3 2 | 34 | | 0.253047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036473 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7686 % Double Excitation Contribution (+/-): 0.9508 % / 2.2806 % ||T1||/||T2|| : 5.4723 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 | | -0.253123 | | 1 3 | 2 1 | 80 | | -0.327785 | | 1 3 | 3 1 | 81 | | -0.723336 | | 1 3 | 4 1 | 82 | | -0.335539 | | 1 3 | 7 1 | 85 | | 0.319135 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.038628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035952 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= 0.309982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232466 6.325716 2 0.310012 8.435845 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.992621965995966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5181 % Double Excitation Contribution (+/-): 1.0239 % / 2.4580 % ||T1||/||T2|| : 5.2650 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 | | 0.822425 | | 1 3 | 2 1 | 80 | | -0.448786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041160 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045109 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039032 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7222 % Double Excitation Contribution (+/-): 1.0172 % / 2.2606 % ||T1||/||T2|| : 5.4321 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 | | 0.744438 | | 3 1 | 2 2 | 33 | | -0.521829 | | 3 1 | 3 2 | 34 | | 0.253037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036209 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232620 6.329917 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232622 6.329965 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.070011648752299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6492 % Double Excitation Contribution (+/-): 0.9777 % / 2.3731 % ||T1||/||T2|| : 5.3706 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 | | 0.822775 | | 1 3 | 2 1 | 80 | | -0.449190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039968 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.044044 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036610 ******************************************************************************* -------------------------- 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= 0.370659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2945331429 8.0146545135 2 0.2958626829 8.0508331370 3 0.3681532460 10.0179594263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.008100433033619 @@ 4 2 -107.006770893042329 @@ 4 3 -106.934480329870539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7624 % Double Excitation Contribution : 9.2376 % ||T1||/||T2|| : 3.1345 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 | | 0.531042 | | 2 3 | 2 1 | 65 | | -0.352843 | | 3 2 | 1 1 | 33 | | 0.531042 | | 3 2 | 2 1 | 34 | | -0.352843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013177 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026864 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019454 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024929 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037462 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020365 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016986 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014611 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015708 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013483 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029591 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037656 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058579 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029746 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049877 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033961 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023851 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012600 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015755 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013105 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032834 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020465 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016108 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019273 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023974 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034017 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018994 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015617 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012761 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013799 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020061 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019256 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016762 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025158 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035358 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019884 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012343 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024085 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028721 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035636 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053424 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026975 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042841 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027464 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019142 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012495 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013404 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012235 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017378 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022191 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015108 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016146 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018270 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028449 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015870 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013209 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013799 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.020061 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.019256 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016762 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025158 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035358 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029591 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037656 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.058579 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029746 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049877 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033961 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023851 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012600 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015755 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013105 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013404 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012235 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017378 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022191 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015108 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016146 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018270 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024929 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037462 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020365 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032834 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020465 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016108 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019884 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012343 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024085 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026864 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019273 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015617 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012761 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013177 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015708 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013483 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028721 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035636 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053424 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026975 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042841 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027464 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019142 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012495 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023974 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034017 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018994 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028449 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015870 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013209 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019454 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016986 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190539 Printed all double excitations greater than 0.012157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9371 % Double Excitation Contribution : 9.0629 % ||T1||/||T2|| : 3.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.533628 | | 2 3 | 2 1 | 65 | | 0.351607 | | 3 2 | 1 1 | 33 | | 0.533627 | | 3 2 | 2 1 | 34 | | -0.351606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013220 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026975 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017699 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023700 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036478 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019906 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015032 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013691 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015768 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013537 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028813 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037128 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058344 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029587 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049876 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.034048 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023869 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012614 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015765 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013135 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032371 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020263 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015924 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019074 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023700 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033783 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018798 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015032 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012504 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013840 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020138 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019333 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016848 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025256 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.012139 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035514 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019958 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012411 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024190 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028813 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035753 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053654 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.027081 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043060 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027653 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019245 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012568 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013321 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012156 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017288 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022081 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015042 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016077 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018191 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028330 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015900 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013153 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013840 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.020138 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019333 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016848 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.025256 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012139 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.035514 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.028813 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037128 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058344 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029587 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049876 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.034048 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023869 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012614 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015765 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013135 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.013321 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012157 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.017288 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022081 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015042 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016077 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018191 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023700 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036478 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019906 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032371 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020263 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015924 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.019958 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012411 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024190 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026975 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019074 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015032 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012505 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013220 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015768 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013537 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.028813 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035753 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.053654 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.027081 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043061 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027653 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019245 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012568 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023700 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033783 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018798 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028330 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015900 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013153 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017699 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015032 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.190722 Printed all double excitations greater than 0.012042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7306 % Double Excitation Contribution : 9.2694 % ||T1||/||T2|| : 3.1286 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 | | 0.392091 | | 2 3 | 2 1 | 65 | | 0.511469 | | 3 2 | 1 1 | 33 | | 0.392145 | | 3 2 | 2 1 | 34 | | 0.511540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019513 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012571 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.015023 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013047 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.026762 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036221 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.055124 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028782 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018232 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016766 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013515 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016167 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022500 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027330 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044699 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020983 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037050 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.027314 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017370 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047669 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.032095 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023080 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012241 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015367 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012521 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.024512 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034701 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.049757 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026366 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014645 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014517 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014728 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.014895 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017735 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027482 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012695 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017735 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021939 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024777 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.040869 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018146 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031415 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022781 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013626 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012894 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.019067 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.018069 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.015312 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.024215 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.033491 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.019748 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023373 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026172 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040840 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.025658 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018614 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012265 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013432 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014515 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014726 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014893 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017733 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027478 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022497 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027326 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044693 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020980 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037045 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.027311 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017368 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.012892 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.019065 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.018066 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015310 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.024212 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.033487 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.019745 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023370 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026168 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036216 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.055116 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028778 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047663 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.032091 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023077 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012239 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015365 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012520 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012693 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017732 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019510 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012570 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.015021 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.024509 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013513 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016165 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014643 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021936 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024773 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040863 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018143 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031410 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022778 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013624 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013046 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034696 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.049751 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026362 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040834 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.025655 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018612 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012263 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.026758 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013430 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018229 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.012178 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= 0.368153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294541 8.014874 2 0.295870 8.051036 3 0.368161 10.018181 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.934472180463843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7715 % Double Excitation Contribution : 9.2285 % ||T1||/||T2|| : 3.1362 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 | | 0.531070 | | 2 3 | 2 1 | 65 | | -0.352862 | | 3 2 | 1 1 | 33 | | 0.531070 | | 3 2 | 2 1 | 34 | | -0.352862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013173 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026858 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019441 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024913 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037440 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020355 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016979 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014608 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015705 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013482 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029564 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037625 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058537 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029727 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049859 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033953 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023846 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012598 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015754 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013104 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032824 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020462 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016105 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019258 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023956 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033995 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018982 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015611 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012758 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013783 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020042 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019239 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016746 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025141 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035338 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019876 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012339 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024076 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028691 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035603 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053381 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026955 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042822 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027457 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019138 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012494 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013394 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012226 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017369 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022181 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015103 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016141 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018266 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028438 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015868 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013207 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013783 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.020042 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.019239 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016746 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025141 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035338 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029564 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037625 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.058537 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029727 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049859 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033953 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023846 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012598 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015754 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013104 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013394 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012226 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017369 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022181 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015103 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016141 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018266 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024913 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037440 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020355 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032824 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020462 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016105 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019876 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012339 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024076 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026858 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019258 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015611 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012758 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013173 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015705 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013482 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028691 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035603 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053381 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026955 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042822 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027457 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019138 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012494 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023956 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033995 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018982 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028438 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015868 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013207 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019441 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016979 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.012151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9466 % Double Excitation Contribution : 9.0534 % ||T1||/||T2|| : 3.1695 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 | | -0.533688 | | 2 3 | 2 1 | 65 | | 0.351585 | | 3 2 | 1 1 | 33 | | 0.533688 | | 3 2 | 2 1 | 34 | | -0.351585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013217 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026970 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017680 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023678 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036452 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019892 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015028 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013690 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015764 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013534 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028782 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037094 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058302 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029566 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049861 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.034043 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023864 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012612 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015763 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013134 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032359 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020258 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015920 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019057 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023678 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033756 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018784 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015028 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012502 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013824 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.020120 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.019317 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016833 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025240 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.012132 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035497 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019951 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012407 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024182 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028782 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035717 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053611 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.027059 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043041 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027647 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019239 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012566 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013310 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012147 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017276 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022070 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015036 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016071 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018186 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028316 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015895 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013149 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013824 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.020120 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019317 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016833 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.025240 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012132 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.035497 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.028782 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037094 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058302 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029566 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049861 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.034043 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023864 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012612 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015763 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013134 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.013310 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012147 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.017276 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022070 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015036 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016071 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018186 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023678 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036452 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019892 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032359 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020258 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015920 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.019951 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012407 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024182 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026970 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019057 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015028 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012502 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013217 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015764 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013534 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.028782 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035717 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.053611 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.027059 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043041 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027647 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019239 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012566 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023678 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033756 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018784 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028316 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015895 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013149 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017680 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015028 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.012036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7407 % Double Excitation Contribution : 9.2593 % ||T1||/||T2|| : 3.1305 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 | | 0.392115 | | 2 3 | 2 1 | 65 | | 0.511494 | | 3 2 | 1 1 | 33 | | 0.392168 | | 3 2 | 2 1 | 34 | | 0.511564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019508 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012568 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.015020 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013046 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.026737 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036193 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.055085 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028765 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018222 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016762 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013507 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016160 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022475 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027301 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044662 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020967 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037035 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.027307 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017367 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047652 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.032088 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023075 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012239 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015365 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012521 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.024485 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034670 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.049719 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026347 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014641 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014501 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014714 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.014883 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017721 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027465 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012689 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017728 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021913 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024747 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.040831 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018131 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031399 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022773 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013622 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012880 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.019051 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.018053 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.015298 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.024200 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.033473 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.019741 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023366 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026166 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040822 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.025653 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018611 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012263 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013426 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014499 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014712 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014881 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017719 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027462 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022472 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027297 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044656 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020964 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037030 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.027303 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017364 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.012879 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.019049 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.018051 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015296 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.024196 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.033469 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.019738 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023363 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026162 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036188 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.055078 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028761 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047646 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.032084 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023071 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012237 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015363 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012519 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012687 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017725 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019505 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012566 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.015018 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.024482 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013506 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016157 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014639 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021910 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024744 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040826 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018129 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031395 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022770 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013620 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013044 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034665 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.049712 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026343 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040817 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.025649 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018608 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012261 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.026733 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013425 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018219 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.190516 Printed all double excitations greater than 0.012172 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= 0.295870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294657 8.018036 2 0.295975 8.053899 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= 0.295975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294657 8.018036 2 0.295975 8.053900 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.006658186585668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0207 % Double Excitation Contribution : 8.9793 % ||T1||/||T2|| : 3.1838 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 | | 0.531822 | | 2 3 | 2 1 | 65 | | -0.353251 | | 3 2 | 1 1 | 33 | | 0.531822 | | 3 2 | 2 1 | 34 | | -0.353251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013078 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026764 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019050 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024427 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036787 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020041 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016832 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014543 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015661 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013514 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028808 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036722 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.057385 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029165 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049352 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033822 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023741 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012583 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015758 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013162 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032518 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020387 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016034 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018818 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023418 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033275 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018640 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015461 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012689 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013210 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019456 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018695 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016367 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.024638 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034784 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019669 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012254 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023891 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027819 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034571 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.052083 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026322 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042256 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027318 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019024 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012494 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013049 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017063 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021862 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014960 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016027 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018197 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028101 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015794 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013132 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013210 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019456 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018695 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016367 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.024638 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034784 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028808 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036722 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.057385 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029165 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049352 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033822 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023741 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012583 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015758 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013162 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013049 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017063 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021862 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014960 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016027 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018197 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024427 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036787 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020041 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032518 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020387 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016034 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019669 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012254 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023891 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026764 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018818 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015461 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012689 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013078 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015661 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013514 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027819 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034571 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.052083 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026322 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042256 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027318 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019024 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012494 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023418 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033275 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018640 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028101 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015794 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013132 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019050 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016832 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.011986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2024 % Double Excitation Contribution : 8.7976 % ||T1||/||T2|| : 3.2197 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 | | -0.534505 | | 2 3 | 2 1 | 65 | | 0.351876 | | 3 2 | 1 1 | 33 | | 0.534505 | | 3 2 | 2 1 | 34 | | -0.351876 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013123 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026881 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017144 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023114 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035768 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019557 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014877 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013637 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015722 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013569 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027891 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036117 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.057126 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.028986 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049351 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033916 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023759 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012598 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015768 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013194 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032040 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020178 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015843 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018596 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023114 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033015 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018429 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014877 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012444 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013254 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019537 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018774 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016456 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.024742 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.011889 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034947 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019747 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012325 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024001 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027891 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034665 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.052299 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026419 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042476 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027512 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019126 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012568 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.012968 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.016970 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021750 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014892 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015954 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018114 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027971 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015817 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013070 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013254 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.019537 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.018774 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016456 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.024742 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.011889 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.034947 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027891 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036117 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.057126 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028986 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049351 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033916 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023759 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012598 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015768 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013194 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012968 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.016970 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021750 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.014892 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015954 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018114 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023114 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035768 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019557 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032040 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020178 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015843 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.019747 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012325 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024001 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026881 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018596 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014877 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012444 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013123 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015722 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013569 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027891 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034665 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.052299 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.026419 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042476 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027512 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019126 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012568 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023114 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033015 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018429 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027971 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015817 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013070 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017144 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014877 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.011864 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294659 8.018093 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.007974087863090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0244 % Double Excitation Contribution : 8.9756 % ||T1||/||T2|| : 3.1845 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 | | 0.531834 | | 2 3 | 2 1 | 65 | | -0.353260 | | 3 2 | 1 1 | 33 | | 0.531834 | | 3 2 | 2 1 | 34 | | -0.353260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.013076 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026760 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019044 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024423 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036778 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020038 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016833 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014544 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015660 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013514 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028795 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036707 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.057364 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029154 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049340 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033818 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023738 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012582 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015758 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013162 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032514 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020387 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016034 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018812 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023412 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033266 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018637 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015461 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012691 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013204 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019449 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018687 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016359 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.024632 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034774 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.019666 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012252 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023887 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027807 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034556 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.052064 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026313 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042246 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027315 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019021 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012493 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.013046 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.017060 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021858 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.014959 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016026 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018196 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028099 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015794 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013131 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013204 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019449 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018687 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.016359 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.024632 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034774 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028795 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036707 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.057364 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029154 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049340 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033818 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023738 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012582 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015758 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013162 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.013046 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.017060 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021858 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.014959 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016026 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018196 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024423 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036778 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020038 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032514 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020387 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016034 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.019666 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012252 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023887 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026760 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018812 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015461 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012691 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013076 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015660 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013514 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027807 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034556 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.052064 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026313 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042246 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027315 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019021 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012493 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023412 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033266 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018637 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028099 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015794 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013131 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019044 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016833 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190813 Printed all double excitations greater than 0.011984 ******************************************************************************* -------------------------- 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= 0.369975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2925775367 7.9614397614 2 0.2956924469 8.0462007801 3 0.3676841512 10.0051947070 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.010056039250898 @@ 4 2 -107.006941129031418 @@ 4 3 -106.934949424685442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8954 % Double Excitation Contribution (+/-): 0.7898 % / 2.3148 % ||T1||/||T2|| : 5.5866 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 | | 0.539821 | | 2 3 | 2 1 | 65 | | -0.366966 | | 3 2 | 1 1 | 33 | | 0.539822 | | 3 2 | 2 1 | 34 | | -0.366964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011658 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013661 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009149 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012225 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018937 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010270 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008394 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007768 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007967 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014502 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018691 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029410 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014913 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025206 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017241 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012088 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008005 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016864 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010643 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008315 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008117 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011139 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011295 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016739 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009379 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009574 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010209 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009152 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009777 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007638 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008460 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011785 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012789 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016056 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017949 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009040 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010118 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010469 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012238 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013408 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008123 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017213 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021273 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026502 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009936 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013341 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018544 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021517 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011868 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013905 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008023 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009653 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007051 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008102 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009071 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010055 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011543 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007066 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007871 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007161 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008402 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008122 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009516 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012091 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014436 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008209 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009574 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010209 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009152 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009777 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007638 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008460 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011785 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012789 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016056 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017949 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014502 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018691 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029410 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014913 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025206 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017241 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012088 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008005 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007052 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008102 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009072 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010055 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011543 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007066 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007871 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007161 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008402 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008123 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009516 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012225 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018937 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010270 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016864 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010644 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008315 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009040 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010118 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010469 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012238 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011658 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013661 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008123 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008117 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021273 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011295 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009936 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011868 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008023 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007967 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013408 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017213 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026502 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013341 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021517 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013905 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009653 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011139 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016740 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009379 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014436 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008209 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009149 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008394 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007768 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018544 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.007048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7791 % Double Excitation Contribution (+/-): 0.8258 % / 2.3951 % ||T1||/||T2|| : 5.4815 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 | | -0.550086 | | 2 3 | 2 1 | 65 | | 0.362531 | | 3 2 | 1 1 | 33 | | 0.550094 | | 3 2 | 2 1 | 34 | | -0.362536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011873 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013912 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009948 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012734 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019226 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010409 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008608 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007523 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008128 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015312 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019485 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030346 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015399 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025856 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017631 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012371 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008180 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016885 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010571 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008288 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008116 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011172 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011605 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016680 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009403 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007215 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009800 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010437 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009366 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009996 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007806 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008659 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012043 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013053 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016403 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018324 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009209 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010302 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010673 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012476 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013754 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008593 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017653 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022226 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027142 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010391 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013656 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019345 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021967 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012271 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014154 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008336 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009828 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008060 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009001 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009968 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011431 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007790 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008308 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008021 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009395 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012450 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014322 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008040 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007215 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009800 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010437 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009365 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009996 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007805 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008659 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.012043 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.013053 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016403 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018324 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015312 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019485 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030345 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015399 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025856 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017631 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012371 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008180 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008060 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009001 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009968 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011431 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007790 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008308 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008021 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009395 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012733 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019226 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010409 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016885 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010571 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008288 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009209 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010302 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010673 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012476 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011873 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013912 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008593 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008116 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022226 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011605 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010391 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012271 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008336 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008128 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013754 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017653 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027142 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013656 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021967 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014153 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009828 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011172 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016680 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009403 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014322 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008039 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009948 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008608 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007523 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019344 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.007179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5339 % Double Excitation Contribution (+/-): 1.0319 % / 2.4342 % ||T1||/||T2|| : 5.2774 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 | | 0.414410 | | 2 3 | 2 1 | 65 | | 0.517970 | | 3 2 | 1 1 | 33 | | 0.414591 | | 3 2 | 2 1 | 34 | | 0.518209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008790 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010319 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007601 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014145 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017353 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.027764 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014123 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009254 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008474 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008158 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011598 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015029 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023712 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011397 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019686 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014395 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009223 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023981 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.016277 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011623 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007763 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013727 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015710 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022151 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.024971 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012614 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007478 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007678 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007550 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007764 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007859 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008835 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009384 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013235 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014515 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008042 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009379 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010843 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025492 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014330 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020970 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021761 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013155 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010149 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015338 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.016788 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010386 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011996 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008958 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009682 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008286 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.009206 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007720 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011089 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012295 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015001 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016969 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008867 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010010 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010067 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011843 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011273 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013263 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017403 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020433 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011080 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013020 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007662 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009334 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007475 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007675 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007547 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007761 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007856 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008831 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009380 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013229 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014509 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011593 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015023 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023701 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011392 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019678 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014389 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009219 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008954 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.009678 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008282 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.009202 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007716 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.011084 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.012290 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014994 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016961 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008863 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010005 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010062 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011837 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011267 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013257 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017345 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.027751 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014116 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023970 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.016269 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011618 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007759 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008038 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009375 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008786 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010315 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.007598 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025480 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013720 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020960 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022141 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013149 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008154 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010382 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011075 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007658 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010838 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014323 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021752 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010144 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016781 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011991 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015703 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.024960 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012608 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020423 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013014 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009330 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014139 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009250 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008470 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015331 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.007447 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= 0.367684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292584 7.961615 2 0.295703 8.046495 3 0.367694 10.005467 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.934939411944640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8986 % Double Excitation Contribution (+/-): 0.7889 % / 2.3125 % ||T1||/||T2|| : 5.5896 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 | | 0.539822 | | 2 3 | 2 1 | 65 | | -0.366985 | | 3 2 | 1 1 | 33 | | 0.539827 | | 3 2 | 2 1 | 34 | | -0.366986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011655 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013658 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009142 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012216 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018926 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010263 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008391 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007767 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007965 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014486 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018673 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029390 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014904 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025197 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017238 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012086 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008005 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016860 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010642 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008314 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008109 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011129 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011286 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016729 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009373 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009563 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010199 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009143 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009768 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007630 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008452 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011775 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012780 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016046 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017938 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009036 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010114 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010465 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012234 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013392 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008114 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017196 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021250 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026480 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009927 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013332 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018533 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021508 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011864 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013901 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008020 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009651 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007047 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008098 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009067 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010051 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011539 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007064 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007868 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007159 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008399 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008121 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009515 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012086 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014431 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008207 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009563 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010199 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009143 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009768 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007630 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008452 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011775 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012779 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016045 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017938 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014486 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018673 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029390 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014904 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025197 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017237 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012086 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008005 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007047 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008098 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009067 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010051 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011539 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007064 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007868 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007159 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008399 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008121 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009515 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012216 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018926 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010263 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016860 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010642 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008314 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009036 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010114 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010465 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012234 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011655 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013658 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008114 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008109 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021250 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011286 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009927 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011864 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008020 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007965 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013392 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017196 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026480 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013332 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021508 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013901 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009651 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011129 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016729 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009373 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014431 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008207 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009142 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008391 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007767 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018533 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.007044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7825 % Double Excitation Contribution (+/-): 0.8248 % / 2.3927 % ||T1||/||T2|| : 5.4845 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 | | -0.550129 | | 2 3 | 2 1 | 65 | | 0.362507 | | 3 2 | 1 1 | 33 | | 0.550125 | | 3 2 | 2 1 | 34 | | -0.362503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011870 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013910 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009940 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012725 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019213 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010402 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008607 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007520 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008126 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015298 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019468 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030324 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015389 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025848 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017627 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012368 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008177 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016878 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010568 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008286 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008107 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011162 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011592 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016668 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009397 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007206 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009791 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010427 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009356 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009987 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007798 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008652 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012036 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013045 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016394 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018315 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009205 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010298 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010669 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012472 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013737 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008583 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017635 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022204 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027121 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010380 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013646 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019333 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021959 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012268 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014151 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008332 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009826 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008055 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008995 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009962 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011425 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007787 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008304 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008019 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009392 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012442 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014317 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008038 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007206 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009792 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010428 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009356 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009987 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007798 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008652 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.012036 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.013045 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016394 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018315 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015298 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019469 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030324 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015389 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025848 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017628 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012368 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008178 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008055 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008995 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009962 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011425 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007787 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008304 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008019 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009393 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012725 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019213 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010402 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016878 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010568 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008286 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009205 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010298 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010669 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012472 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011870 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013910 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008583 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008107 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022205 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011592 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010380 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012268 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008332 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008126 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013737 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017635 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027121 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013646 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021959 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014151 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009826 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011162 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016668 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009397 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014317 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008038 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009940 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008607 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007520 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019333 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.007175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5380 % Double Excitation Contribution (+/-): 1.0306 % / 2.4315 % ||T1||/||T2|| : 5.2806 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 | | 0.414442 | | 2 3 | 2 1 | 65 | | 0.517964 | | 3 2 | 1 1 | 33 | | 0.414622 | | 3 2 | 2 1 | 34 | | 0.518202 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008788 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010317 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007599 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014133 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017338 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.027743 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014112 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009251 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008472 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008154 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011585 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015016 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023692 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011387 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019679 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014392 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009222 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023971 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.016273 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011619 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007762 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013713 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015695 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022132 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.024953 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012605 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007470 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007670 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007543 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007757 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007852 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008828 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009378 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013226 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014507 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008039 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009375 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010828 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025463 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014314 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020952 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021741 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013145 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010140 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015332 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.016779 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010384 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011993 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008951 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009674 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008278 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.009198 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007713 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011082 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012287 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014992 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016960 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008864 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010006 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010063 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011838 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011269 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013260 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017393 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020425 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011076 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013017 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007659 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009332 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007467 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007667 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007539 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007753 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007849 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008824 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009374 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013220 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014500 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011580 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015010 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023682 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011383 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019671 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014386 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009218 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008947 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.009669 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008275 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.009194 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007709 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.011077 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.012281 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014985 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016952 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008859 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010001 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010058 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011833 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011264 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013254 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017329 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.027730 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014105 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023960 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.016265 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011614 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007758 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008035 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009371 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008784 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010312 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.007595 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025452 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013707 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020943 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022122 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013140 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008151 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010379 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011071 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007655 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010823 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014308 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021731 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010136 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016772 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011988 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015687 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.024942 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012599 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020415 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013011 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009327 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014127 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009247 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008469 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015326 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.007443 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= 0.295703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292658 7.963632 2 0.295808 8.049348 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= 0.295808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292659 7.963661 2 0.295809 8.049377 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.006824389911287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9967 % Double Excitation Contribution (+/-): 0.7616 % / 2.2417 % ||T1||/||T2|| : 5.6830 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 | | 0.540051 | | 2 3 | 2 1 | 65 | | -0.367125 | | 3 2 | 1 1 | 33 | | 0.540052 | | 3 2 | 2 1 | 34 | | -0.367124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011596 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013600 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008855 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011911 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018560 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010083 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008281 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007721 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007936 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014021 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018163 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028772 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014597 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024915 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017155 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012019 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007999 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016686 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010595 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008269 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007782 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010789 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010971 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016328 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009176 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009229 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009901 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008835 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009490 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007441 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008261 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011492 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012520 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015740 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017649 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008919 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010003 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010362 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012132 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012852 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007812 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016609 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020612 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025786 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009640 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012986 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018221 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021199 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011778 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013819 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007955 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009582 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007923 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008908 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009876 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011372 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.006982 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007792 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007096 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008337 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008080 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009474 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011901 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014244 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008164 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009229 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009901 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008835 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009490 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007441 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008261 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011492 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012520 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015740 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017649 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014021 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018163 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028772 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014597 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024915 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017155 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012019 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007999 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007923 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008908 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009876 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011372 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.006982 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007792 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007096 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008337 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008080 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009474 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011911 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018560 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010083 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016687 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010596 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008269 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008919 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010003 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010362 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012132 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011596 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013600 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007812 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007782 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020612 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010971 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009640 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011778 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007955 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007936 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012852 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016609 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025786 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012986 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021199 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013819 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009582 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010789 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016328 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009176 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014244 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008164 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008855 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008281 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007721 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018221 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.006932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution (+/-): 0.7959 % / 2.3214 % ||T1||/||T2|| : 5.5748 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 | | -0.550475 | | 2 3 | 2 1 | 65 | | 0.362551 | | 3 2 | 1 1 | 33 | | 0.550475 | | 3 2 | 2 1 | 34 | | -0.362551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011812 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013852 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009724 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012455 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018852 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010227 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008513 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007478 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008098 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014896 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018984 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029703 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015084 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025565 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017547 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012304 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008173 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016702 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010518 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008240 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007787 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010834 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011266 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016272 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009206 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009448 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010121 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009040 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009701 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007602 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008456 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011746 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012779 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016082 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018019 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009087 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010186 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010564 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012369 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013195 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008271 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017047 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021547 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026422 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010085 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013298 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019013 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021647 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012181 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014070 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008265 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009756 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007876 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008832 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009781 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011253 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007707 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008239 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007975 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009348 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012251 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014128 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007993 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009448 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.010121 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009040 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009701 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007602 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008456 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.011746 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.012779 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016082 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018019 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014896 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018984 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.029703 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015084 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025565 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017547 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012304 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008173 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007876 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008832 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009781 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011253 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007707 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008239 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007975 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009348 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012455 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018852 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010227 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016702 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010518 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008240 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009087 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010186 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010564 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012369 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011812 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013852 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008271 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007787 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021547 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011266 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010085 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012181 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008265 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008098 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013195 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017047 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026422 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013298 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021647 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014070 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009756 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010834 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016272 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009206 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014128 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007993 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009724 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008513 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007478 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019013 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.007062 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292655 7.963547 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.009978602990799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0001 % Double Excitation Contribution (+/-): 0.7607 % / 2.2392 % ||T1||/||T2|| : 5.6863 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 | | 0.540070 | | 2 3 | 2 1 | 65 | | -0.367121 | | 3 2 | 1 1 | 33 | | 0.540070 | | 3 2 | 2 1 | 34 | | -0.367121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011592 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013596 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008848 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011901 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018547 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010076 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008282 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007724 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007934 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014002 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018138 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028739 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014583 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024904 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017151 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012017 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007999 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016683 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010595 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008269 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007776 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010781 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010959 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016318 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009171 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009219 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009890 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008826 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009480 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007429 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.008249 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011482 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012509 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015728 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017635 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008914 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.009997 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010356 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012126 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012835 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007800 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016591 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020584 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025760 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009630 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012976 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018208 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021188 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011773 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013814 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007953 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009580 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007919 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008903 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009871 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011367 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.006980 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007790 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007094 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008335 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008080 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009474 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011894 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014241 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008164 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009219 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009890 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008826 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009480 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007429 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008249 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011482 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012509 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015728 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017635 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014002 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018138 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028739 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014583 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024904 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017151 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012017 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007999 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007919 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008903 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009871 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011367 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.006980 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007790 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007094 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008335 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008080 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009474 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011901 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018547 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010076 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016683 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010595 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008269 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008914 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009997 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010356 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012126 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011592 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013596 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007800 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007776 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020584 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010959 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009630 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011773 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007953 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007934 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012835 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016591 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025760 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012976 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021188 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013814 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009580 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010781 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016318 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009171 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014241 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008164 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008848 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008282 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007724 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018208 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.006928 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9888902805 Total MP2 energy: -107.2973067072 Total CC2 energy: -107.3017277426 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2136705 | 5.81427 | 46895.261 | 91.61 | | ^1A1 | 2 | 0.2622861 | 7.13717 | 57565.141 | 91.85 | | ^1A1 | 3 | 0.2668399 | 7.26108 | 58564.591 | 90.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2125682 | 5.78428 | 46653.335 | 96.71 | | ^3A1 | 2 | 0.2583593 | 7.03031 | 56703.314 | 97.18 | | ^3A1 | 3 | 0.2613595 | 7.11195 | 57361.786 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1996015 | 5.43143 | 43807.465 | 91.43 | | ^1B1 | 2 | 0.2771007 | 7.54029 | 60816.569 | 91.74 | | ^1B1 | 3 | 0.2797260 | 7.61173 | 61392.762 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1991708 | 5.41971 | 43712.929 | 96.84 | | ^3B1 | 2 | 0.2762540 | 7.51725 | 60630.739 | 96.85 | | ^3B1 | 3 | 0.2776817 | 7.55610 | 60944.093 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1996015 | 5.43143 | 43807.465 | 91.43 | | ^1B2 | 2 | 0.2771007 | 7.54029 | 60816.569 | 91.74 | | ^1B2 | 3 | 0.2797260 | 7.61173 | 61392.762 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1991708 | 5.41971 | 43712.929 | 96.84 | | ^3B2 | 2 | 0.2762540 | 7.51725 | 60630.739 | 96.85 | | ^3B2 | 3 | 0.2776817 | 7.55610 | 60944.093 | 96.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2622862 | 7.13717 | 57565.174 | 91.52 | | ^1A2 | 2 | 0.2635118 | 7.17052 | 57834.145 | 91.77 | | ^1A2 | 3 | 0.3286916 | 8.94415 | 72139.461 | 91.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2613580 | 7.11191 | 57361.449 | 97.03 | | ^3A2 | 2 | 0.2632934 | 7.16458 | 57786.222 | 96.90 | | ^3A2 | 3 | 0.3284295 | 8.93702 | 72081.934 | 96.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0880572090 2 ^1A1 -107.0394416588 3 ^1A1 -107.0348878273 1 ^3A1 -107.0891595067 2 ^3A1 -107.0433684314 3 ^3A1 -107.0403682118 1 ^1B1 -107.1021262434 2 ^1B1 -107.0246270638 3 ^1B1 -107.0220017335 1 ^3B1 -107.1025569797 2 ^3B1 -107.0254737660 3 ^3B1 -107.0240460213 1 ^1B2 -107.1021262434 2 ^1B2 -107.0246270638 3 ^1B2 -107.0220017335 1 ^3B2 -107.1025569797 2 ^3B2 -107.0254737660 3 ^3B2 -107.0240460213 1 ^1A2 -107.0394415090 2 ^1A2 -107.0382159860 3 ^1A2 -106.9730361705 1 ^3A2 -107.0403697470 2 ^3A2 -107.0384343389 3 ^3A2 -106.9732982829 Total SCF energy: -106.9888902805 Total RSTAR energy: -107.3017277426 Total CCSD energy: -107.2918004710 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2550435 | 6.94009 | 55975.580 | 95.25 | | ^1A1 | 2 | 0.2965530 | 8.06962 | 65085.855 | 95.13 | | ^1A1 | 3 | 0.3114216 | 8.47421 | 68349.136 | 94.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2518465 | 6.85309 | 55273.918 | 98.36 | | ^3A1 | 2 | 0.2885698 | 7.85238 | 63333.745 | 98.54 | | ^3A1 | 3 | 0.2936824 | 7.99150 | 64455.834 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2375669 | 6.46452 | 52139.909 | 95.05 | | ^1B1 | 2 | 0.3148065 | 8.56632 | 69092.031 | 95.27 | | ^1B1 | 3 | 0.3167765 | 8.61993 | 69524.396 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2351497 | 6.39875 | 51609.398 | 98.36 | | ^3B1 | 2 | 0.3123738 | 8.50012 | 68558.128 | 98.42 | | ^3B1 | 3 | 0.3131115 | 8.52020 | 68720.024 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2375669 | 6.46452 | 52139.909 | 95.05 | | ^1B2 | 2 | 0.3148065 | 8.56632 | 69092.031 | 95.27 | | ^1B2 | 3 | 0.3167765 | 8.61993 | 69524.396 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2351497 | 6.39875 | 51609.398 | 98.36 | | ^3B2 | 2 | 0.3123738 | 8.50012 | 68558.128 | 98.42 | | ^3B2 | 3 | 0.3131115 | 8.52020 | 68720.024 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2965530 | 8.06962 | 65085.851 | 94.99 | | ^1A2 | 2 | 0.2978089 | 8.10379 | 65361.500 | 95.22 | | ^1A2 | 3 | 0.3706585 | 10.08613 | 81350.138 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2936808 | 7.99146 | 64455.492 | 98.45 | | ^3A2 | 2 | 0.2974380 | 8.09370 | 65280.090 | 98.38 | | ^3A2 | 3 | 0.3699748 | 10.06753 | 81200.075 | 98.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0367569594 2 ^1A1 -106.9952474927 3 ^1A1 -106.9803788904 1 ^3A1 -107.0399539676 2 ^3A1 -107.0032306948 3 ^3A1 -106.9981180786 1 ^1B1 -107.0542335655 2 ^1B1 -106.9769940114 3 ^1B1 -106.9750240095 1 ^3B1 -107.0566507485 2 ^3B1 -106.9794266529 3 ^3B1 -106.9786889990 1 ^1B2 -107.0542335655 2 ^1B2 -106.9769940114 3 ^1B2 -106.9750240095 1 ^3B2 -107.0566507485 2 ^3B2 -106.9794266529 3 ^3B2 -106.9786889990 1 ^1A2 -106.9952475091 2 ^1A2 -106.9939915598 3 ^1A2 -106.9211419656 1 ^3A2 -106.9981196366 2 ^3A2 -106.9943624947 3 ^3A2 -106.9218257027 Total SCF energy: -106.9888902805 Total RSTAR energy: -107.2918004710 Total CC3 energy: -107.3026335759 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2502090 | 6.80853 | 54914.517 | 90.67 | | ^1A1 | 2 | 0.2946575 | 8.01804 | 64669.842 | 91.34 | | ^1A1 | 3 | 0.3058229 | 8.32187 | 67120.378 | 89.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2480273 | 6.74917 | 54435.702 | 96.40 | | ^3A1 | 2 | 0.2884561 | 7.84929 | 63308.802 | 97.16 | | ^3A1 | 3 | 0.2926456 | 7.96329 | 64228.290 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2341537 | 6.37165 | 51390.792 | 90.72 | | ^1B1 | 2 | 0.3116346 | 8.48001 | 68395.878 | 91.07 | | ^1B1 | 3 | 0.3146594 | 8.56232 | 69059.750 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2326219 | 6.32996 | 51054.611 | 96.65 | | ^3B1 | 2 | 0.3100116 | 8.43585 | 68039.683 | 96.72 | | ^3B1 | 3 | 0.3115911 | 8.47882 | 68386.338 | 96.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2341537 | 6.37165 | 51390.792 | 90.72 | | ^1B2 | 2 | 0.3116346 | 8.48001 | 68395.878 | 91.07 | | ^1B2 | 3 | 0.3146594 | 8.56232 | 69059.750 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2326219 | 6.32996 | 51054.611 | 96.65 | | ^3B2 | 2 | 0.3100116 | 8.43585 | 68039.683 | 96.72 | | ^3B2 | 3 | 0.3115911 | 8.47882 | 68386.338 | 96.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2946595 | 8.01809 | 64670.282 | 91.02 | | ^1A2 | 2 | 0.2959754 | 8.05390 | 64959.089 | 91.20 | | ^1A2 | 3 | 0.3681614 | 10.01818 | 80802.086 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2926550 | 7.96355 | 64230.342 | 97.00 | | ^3A2 | 2 | 0.2958092 | 8.04938 | 64922.611 | 96.88 | | ^3A2 | 3 | 0.3676942 | 10.00547 | 80699.540 | 96.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0524246218 2 ^1A1 -107.0079760930 3 ^1A1 -106.9968106299 1 ^3A1 -107.0546062659 2 ^3A1 -107.0141774446 3 ^3A1 -107.0099879509 1 ^1B1 -107.0684798984 2 ^1B1 -106.9909990237 3 ^1B1 -106.9879741981 1 ^3B1 -107.0700116488 2 ^3B1 -106.9926219660 3 ^3B1 -106.9910424903 1 ^1B2 -107.0684798984 2 ^1B2 -106.9909990237 3 ^1B2 -106.9879741981 1 ^3B2 -107.0700116488 2 ^3B2 -106.9926219660 3 ^3B2 -106.9910424903 1 ^1A2 -107.0079740879 2 ^1A2 -107.0066581866 3 ^1A2 -106.9344721805 1 ^3A2 -107.0099786030 2 ^3A2 -107.0068243899 3 ^3A2 -106.9349394119 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24495.374 6162.491 Date and time (Linux) : Wed Jan 22 23:47:45 2020 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 48 minutes 22 seconds Total wall time used in DALTON: 1 hour 42 minutes 45 seconds Date and time (Linux) : Wed Jan 22 23:47:45 2020 Host name : nazare072.cluster