************************************************************************ *************** 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 22:05:48 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.500 ******************************************************************* *********** 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 0.94393912 Isotope 1 3 : 0.00000000 0.00000000 -2.55606088 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 -2.5560608760 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.576459 0.000000 1.000000 0.000000 IC 17.576459 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28753.17 MHz ( 0.959103 cm-1) @ Nuclear repulsion energy : 7.714285714286 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 0.82726949 2.10270917 7.01388281 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 4.09 seconds Total CPU time used in HERMIT: 4.37 seconds Total wall time used in HERMIT: 1.10 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 -26.382997 -2.483467 -1.598781 -0.729630 -0.183903 -0.110422 Huckel EWMO eigenvalues for symmetry : 2 -0.734036 -0.125964 Huckel EWMO eigenvalues for symmetry : 3 -0.734036 -0.125964 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:05:49 2020 Host name : nazare074.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -106.865714705 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975075 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.944412604 9.94D-01 -7.87D-02 4 1 1 0 Virial theorem: -V/T = 2.017951 @ MULPOP Li 0.64; F -0.64; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.972973608 8.20D-02 -2.86D-02 4 1 1 0 Virial theorem: -V/T = 2.002598 @ MULPOP Li 0.65; F -0.65; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.973565384 2.22D-02 -5.92D-04 4 1 1 0 Virial theorem: -V/T = 2.001354 @ MULPOP Li 0.64; F -0.64; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.973619078 4.26D-03 -5.37D-05 4 1 1 0 Virial theorem: -V/T = 2.001554 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 6 -106.973623009 1.05D-03 -3.93D-06 4 1 1 0 Virial theorem: -V/T = 2.001541 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 7 -106.973623212 2.35D-04 -2.03D-07 4 1 1 0 Virial theorem: -V/T = 2.001539 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 8 -106.973623220 6.47D-05 -8.49D-09 4 1 1 0 Virial theorem: -V/T = 2.001542 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 9 -106.973623221 8.67D-06 -8.86D-10 4 1 1 0 Virial theorem: -V/T = 2.001541 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 10 -106.973623221 1.17D-06 -1.80D-11 4 1 1 0 Virial theorem: -V/T = 2.001541 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 11 -106.973623221 3.69D-07 -3.41D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.973623220915 3.69D-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 -26.09157895 -2.47634710 -1.34502332 -0.46206203 -0.01610850 0.04521663 0.05464599 0.12907761 0.16122117 0.17417349 0.22884630 0.32734153 0.40529924 0.44483337 0.48465109 0.50011334 0.62340930 0.66036759 0.79933710 0.83121420 0.97697862 1.07958223 1.21556884 1.22203531 2 B1 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450 0.45178330 0.47664929 0.57960458 0.64648212 0.90985128 0.98864155 1.22914973 1.32629901 1.34081875 1.43183453 1.44324520 1.96580731 2.42054591 2.65539159 4.27851113 4.73804182 3 B2 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450 0.45178330 0.47664929 0.57960458 0.64648212 0.90985128 0.98864155 1.22914973 1.32629901 1.34081875 1.43183453 1.44324520 1.96580731 2.42054591 2.65539159 4.27851113 4.73804182 4 A2 0.16122117 0.44483337 0.50011334 0.97697862 1.21556884 1.22203531 1.33445646 1.94830827 2.02423601 4.82184404 5.65107094 12.16249981 12.16506384 15.21456483 15.49794010 31.69430025 E(LUMO) : -0.01610850 au (symmetry 1) - E(HOMO) : -0.44654759 au (symmetry 2) ------------------------------------------ gap : 0.43043909 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.475 0.898 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.973623220915 @ Nuclear repulsion: 7.714285714286 @ Electronic energy: -114.687908935200 @ Final gradient norm: 0.000000368972 Date and time (Linux) : Wed Jan 22 22:05:50 2020 Host name : nazare074.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 1.0038 -0.0158 0.0070 -0.0036 0.0409 0.0394 2 Li :s 0.0000 0.0107 0.0239 -0.1024 -0.1354 -0.0730 0.0520 3 Li :s 0.0001 0.0238 0.0253 -0.3458 -6.5338 26.4706 24.1129 4 Li :s 0.0000 -0.0012 0.0293 0.3479 11.4366 -47.4931 -42.7273 5 Li :s -0.0000 0.0001 -0.0013 -0.0099 -1.8975 4.8236 4.6804 6 Li :pz 0.0000 -0.0217 0.0103 -0.0443 0.0281 0.0312 0.0124 7 Li :pz 0.0002 0.0417 0.0276 -0.0917 0.1113 -0.1959 0.2495 8 Li :pz -0.0000 0.0031 0.0055 0.0174 0.1128 1.0959 -0.5031 9 Li :pz 0.0000 -0.0007 -0.0007 0.0056 0.3588 -1.1099 0.9596 10 Li :dxx 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071 11 Li :dyy 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071 12 Li :dzz -0.0000 -0.0014 0.0033 -0.0057 -0.0099 -0.0011 -0.1633 13 Li :dxx -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144 14 Li :dyy -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144 15 Li :dzz 0.0002 -0.0070 0.0053 -0.0257 0.0377 -0.0079 0.7825 16 Li :dxx -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939 17 Li :dyy -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939 18 Li :dzz -0.0000 -0.0000 -0.0005 -0.0214 -1.3130 5.2540 4.4319 19 Li :fxxz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104 20 Li :fyyz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104 22 Li :fxxz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159 23 Li :fyyz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159 24 Li :fzzz 0.0000 -0.0036 0.0008 0.0068 0.0051 -0.0418 0.0310 25 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108 26 Li :g500 0.0000 0.0005 0.0004 -0.0034 0.0117 -0.0345 0.0216 27 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379 28 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108 29 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379 30 Li :g500 -0.0000 0.0004 0.0004 0.0016 -0.0056 0.0064 -0.0458 31 F :s 1.0018 -0.0001 -0.0082 0.0001 0.0001 0.0005 -0.0002 32 F :s 0.0068 0.0077 0.9406 0.0560 0.0204 0.0297 -0.0393 34 F :s -0.0025 -0.0011 -0.0139 -0.0007 0.0059 -0.0378 0.0330 35 F :s -0.0034 0.0018 -0.0082 0.0243 -0.0139 0.2355 -0.2023 36 F :pz -0.0021 -0.0054 -0.0156 0.9090 -0.0366 -0.0312 -0.0069 37 F :pz 0.0011 0.0016 0.0028 -0.0002 0.0047 -0.0180 0.0151 38 F :pz 0.0011 -0.0053 -0.0131 -0.0386 -0.0196 0.0819 -0.0681 39 F :pz 0.0006 0.0002 0.0104 0.0587 0.0101 -0.1100 0.0912 46 F :dxx 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095 47 F :dyy 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095 48 F :dzz 0.0002 0.0010 0.0079 -0.0034 0.0016 -0.0123 0.0085 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0418 -0.0000 0.0802 0.0051 0.0387 0.0067 0.0000 2 Li :s -0.0431 -0.0000 0.3334 -0.0471 0.0418 0.2856 0.0000 3 Li :s -27.2529 0.0000 58.7232 11.9968 43.2316 -57.5718 -0.0000 4 Li :s 47.6576 -0.0000-100.7888 -19.9508 -74.2210 101.2979 0.0000 5 Li :s -3.7093 0.0000 6.5847 1.4146 3.8930 -4.8188 -0.0000 6 Li :pz 0.0311 0.0000 -0.0361 -0.0114 0.0985 -0.0056 -0.0000 7 Li :pz -0.2655 -0.0000 -0.8385 1.6854 1.2973 1.3122 0.0000 8 Li :pz 1.5820 -0.0000 1.4028 -2.2193 -1.7091 -1.1191 0.0000 9 Li :pz -0.9304 0.0000 -0.5847 0.7126 0.5483 0.3110 -0.0000 10 Li :dxx 0.1492 -0.3908 -0.0568 0.2512 -0.1476 -0.3382 0.8420 11 Li :dyy 0.1492 0.3908 -0.0568 0.2512 -0.1476 -0.3382 -0.8420 12 Li :dzz -0.1830 0.0000 -0.0846 -0.5475 0.4948 0.0905 -0.0000 13 Li :dxx -0.6856 1.7505 0.3397 -1.1960 0.7818 1.4141 -3.9085 14 Li :dyy -0.6856 -1.7505 0.3397 -1.1960 0.7818 1.4141 3.9085 15 Li :dzz 0.7909 -0.0000 0.4141 3.0902 -2.2641 -0.0555 0.0000 16 Li :dxx -5.0998 -0.8905 11.7345 2.7131 8.8153 -12.9243 0.8452 17 Li :dyy -5.0998 0.8905 11.7345 2.7131 8.8153 -12.9243 -0.8452 18 Li :dzz -5.9867 0.0000 11.5847 1.1770 9.6087 -12.4345 -0.0000 19 Li :fxxz 0.0287 -0.0164 0.0333 -0.0304 -0.0512 -0.0246 -0.0725 20 Li :fyyz 0.0287 0.0164 0.0333 -0.0304 -0.0512 -0.0246 0.0725 21 Li :fzzz 0.0208 -0.0000 0.0239 0.0280 -0.0343 0.0077 0.0000 22 Li :fxxz -0.0763 0.0509 -0.0736 -0.0855 0.1220 -0.1018 0.2835 23 Li :fyyz -0.0763 -0.0509 -0.0736 -0.0855 0.1220 -0.1018 -0.2835 24 Li :fzzz -0.0478 0.0000 -0.0957 0.2611 0.1572 0.3206 -0.0000 25 Li :g500 0.0414 -0.1335 -0.0018 0.0896 -0.0439 -0.1247 0.2939 26 Li :g500 0.0827 0.0000 -0.0035 0.1792 -0.0879 -0.2495 -0.0000 27 Li :g500 -0.0285 -0.1328 -0.0120 -0.1224 0.1348 -0.1237 0.2896 28 Li :g500 0.0414 0.1335 -0.0018 0.0896 -0.0439 -0.1247 -0.2939 29 Li :g500 -0.0285 0.1328 -0.0120 -0.1224 0.1348 -0.1237 -0.2896 30 Li :g500 -0.0706 0.0000 -0.0154 -0.1631 0.1909 0.0489 -0.0000 31 F :s 0.0020 -0.0000 0.0013 -0.0016 -0.0054 -0.0107 0.0000 32 F :s -0.0476 -0.0000 -0.0088 0.1334 -0.1248 -0.0839 0.0000 33 F :s -0.0211 -0.0000 -0.0189 0.0626 0.0529 0.1387 -0.0000 34 F :s 0.0194 0.0000 -0.0549 0.4247 0.0309 0.3812 -0.0000 35 F :s -0.0013 0.0000 0.3608 -2.3197 -0.5926 -2.7124 -0.0000 36 F :pz 0.0828 -0.0000 0.0669 0.0362 0.1592 0.0695 -0.0000 37 F :pz 0.0220 0.0000 -0.0239 0.1079 -0.0261 0.0391 0.0000 38 F :pz -0.1040 -0.0000 0.1037 -0.5086 0.1181 -0.1852 0.0000 39 F :pz 0.0938 -0.0000 -0.1343 1.1367 0.1007 0.9058 0.0000 43 F :dxx -0.0012 -0.0003 -0.0014 0.0058 0.0038 0.0108 -0.0000 44 F :dyy -0.0012 0.0003 -0.0014 0.0058 0.0038 0.0108 0.0000 46 F :dxx -0.0084 -0.0025 -0.0212 0.1259 0.0463 0.1727 -0.0036 47 F :dyy -0.0084 0.0025 -0.0212 0.1259 0.0463 0.1727 0.0036 48 F :dzz -0.0147 -0.0000 -0.0262 0.0861 0.0472 0.1488 0.0000 52 F :fxxz 0.0092 -0.0001 -0.0099 0.0499 -0.0085 0.0198 0.0005 53 F :fyyz 0.0092 0.0001 -0.0099 0.0499 -0.0085 0.0198 -0.0005 54 F :fzzz 0.0110 0.0000 -0.0101 0.0526 -0.0120 0.0191 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000 2 Li :px -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000 3 Li :px -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000 4 Li :px 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000 5 Li :dxz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 0.0000 6 Li :dxz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 -0.0000 7 Li :dxz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000 8 Li :fxxx 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802 9 Li :fxyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406 10 Li :fxzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 0.0000 11 Li :fxxx 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619 12 Li :fxyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856 13 Li :fxzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 0.0000 14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075 15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224 16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 0.0000 17 F :px -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000 18 F :px 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000 19 F :px 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 -0.0000 20 F :px -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000 23 F :dxz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000 27 F :fxxx -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001 28 F :fxyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002 29 F :fxzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000 Orbital 8 9 10 11 1 Li :px 0.1205 -0.3214 0.0088 -0.0537 2 Li :px 0.2702 0.2829 -0.3720 -0.1270 3 Li :px 0.5820 -2.3145 -0.1947 -0.0516 4 Li :px -0.1648 0.6274 0.0505 0.0084 5 Li :dxz -1.1926 -0.1628 -0.1942 -3.1137 6 Li :dxz 5.5161 1.1266 0.2781 11.6765 7 Li :dxz -0.7333 -0.1394 -0.6417 -1.3558 8 Li :fxxx 0.0984 -0.1499 0.0207 -0.0166 9 Li :fxyy 0.0984 -0.1499 0.0207 -0.0166 10 Li :fxzz -0.2148 -0.2450 -0.1040 0.1508 11 Li :fxxx -0.3125 0.4139 0.0685 0.0379 12 Li :fxyy -0.3125 0.4139 0.0685 0.0379 13 Li :fxzz 0.7554 0.7447 -0.5175 0.0659 14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854 17 F :px -0.2593 -0.0895 -0.4197 0.1193 18 F :px -0.0935 -0.0339 0.9557 -0.1976 19 F :px 0.3803 0.1310 -4.3416 0.8819 20 F :px -0.7818 -0.3288 3.0943 -0.6161 23 F :dxz -0.0159 -0.0022 -0.0429 -0.0051 24 F :fxxx -0.0005 0.0001 0.0189 -0.0032 25 F :fxyy -0.0005 0.0001 0.0189 -0.0032 26 F :fxzz -0.0023 -0.0012 0.0171 -0.0037 27 F :fxxx -0.0388 -0.0135 0.4411 -0.0878 28 F :fxyy -0.0388 -0.0135 0.4411 -0.0878 29 F :fxzz -0.0304 -0.0090 0.4492 -0.0890 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000 2 Li :py -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000 3 Li :py -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000 4 Li :py 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000 5 Li :dyz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 -0.0000 6 Li :dyz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 0.0000 7 Li :dyz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000 8 Li :fxxy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406 9 Li :fyyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802 10 Li :fyzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 -0.0000 11 Li :fxxy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856 12 Li :fyyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619 13 Li :fyzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 -0.0000 14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224 15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075 16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 -0.0000 17 F :py -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000 18 F :py 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000 19 F :py 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 0.0000 20 F :py -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000 23 F :dyz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000 27 F :fxxy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002 28 F :fyyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001 29 F :fyzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000 Orbital 8 9 10 11 1 Li :py 0.1205 -0.3214 0.0088 -0.0537 2 Li :py 0.2702 0.2829 -0.3720 -0.1270 3 Li :py 0.5820 -2.3145 -0.1947 -0.0516 4 Li :py -0.1648 0.6274 0.0505 0.0084 5 Li :dyz -1.1926 -0.1628 -0.1942 -3.1137 6 Li :dyz 5.5161 1.1266 0.2781 11.6765 7 Li :dyz -0.7333 -0.1394 -0.6417 -1.3558 8 Li :fxxy 0.0984 -0.1499 0.0207 -0.0166 9 Li :fyyy 0.0984 -0.1499 0.0207 -0.0166 10 Li :fyzz -0.2148 -0.2450 -0.1040 0.1508 11 Li :fxxy -0.3125 0.4139 0.0685 0.0379 12 Li :fyyy -0.3125 0.4139 0.0685 0.0379 13 Li :fyzz 0.7554 0.7447 -0.5175 0.0659 14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854 17 F :py -0.2593 -0.0895 -0.4197 0.1193 18 F :py -0.0935 -0.0339 0.9557 -0.1976 19 F :py 0.3803 0.1310 -4.3416 0.8819 20 F :py -0.7818 -0.3288 3.0943 -0.6161 23 F :dyz -0.0159 -0.0022 -0.0429 -0.0051 24 F :fxxy -0.0005 0.0001 0.0189 -0.0032 25 F :fyyy -0.0005 0.0001 0.0189 -0.0032 26 F :fyzz -0.0023 -0.0012 0.0171 -0.0037 27 F :fxxy -0.0388 -0.0135 0.4411 -0.0878 28 F :fyyy -0.0388 -0.0135 0.4411 -0.0878 29 F :fyzz -0.0304 -0.0090 0.4492 -0.0890 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7816 1.6840 -0.7561 3.1056 0.0768 -0.0000 -0.2666 2 Li :dxy -3.5011 -7.8169 3.5902 -11.5378 -0.2999 0.0000 0.9669 3 Li :dxy 1.7810 1.6904 -0.6999 1.4562 0.0345 -0.0000 -0.1014 4 Li :fxyz 0.0328 -0.1450 -0.3627 -0.1559 0.3360 -0.0000 -1.5420 5 Li :fxyz -0.1017 0.5670 1.1453 0.0855 -0.2427 0.0000 1.0165 6 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 -0.2887 -0.0766 7 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 0.2887 -0.0766 8 Li :g500 0.2655 0.5793 -0.2941 1.0783 -0.5905 -0.0000 -0.1888 10 F :dxy 0.0007 -0.0000 0.0033 0.0001 -0.0075 -0.0000 -0.0116 11 F :dxy 0.0050 -0.0072 -0.0046 0.0033 -0.0885 -0.0000 -0.1221 13 F :fxyz 0.0003 0.0010 -0.0032 0.0010 -0.0203 -0.0000 -0.0012 Orbital 8 9 10 1 Li :dxy -0.8369 -0.0732 0.1032 2 Li :dxy 9.9182 1.1796 -0.4440 3 Li :dxy -0.9602 -0.1117 0.0386 4 Li :fxyz 0.0365 -0.2384 0.1843 5 Li :fxyz 0.0028 -0.0887 -0.0875 6 Li :g500 -1.0986 -0.0968 0.0335 7 Li :g500 -1.0986 -0.0968 0.0335 8 Li :g500 -1.0532 -0.4704 0.1389 9 F :dxy -0.0011 0.0035 -0.0212 10 F :dxy -0.0142 0.1117 -0.0224 11 F :dxy -0.1410 1.1521 -0.0014 12 F :fxyz 0.0010 -0.0006 -0.0940 13 F :fxyz -0.0053 0.0097 1.0531 14 F :g500 0.0029 -0.0254 -0.0147 15 F :g500 0.0029 -0.0254 -0.0147 16 F :g500 0.0032 -0.0250 -0.0154 Total CPU time used in SIRIUS : 2.57 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 22:05:50 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0916 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4763 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 : -107.2848310906917817 Iter. 1: Coupled cluster CC2 energy : -107.2846062798973037 Iter. 2: Coupled cluster CC2 energy : -107.2883945144738078 Iter. 3: Coupled cluster CC2 energy : -107.2899396691523464 Iter. 4: Coupled cluster CC2 energy : -107.2899103773060290 Iter. 5: Coupled cluster CC2 energy : -107.2898857970664608 Iter. 6: Coupled cluster CC2 energy : -107.2899475440851660 Iter. 7: Coupled cluster CC2 energy : -107.2899599584055608 Iter. 8: Coupled cluster CC2 energy : -107.2899556791933549 Iter. 9: Coupled cluster CC2 energy : -107.2899553157121773 Iter. 10: Coupled cluster CC2 energy : -107.2899548018710050 Iter. 11: Coupled cluster CC2 energy : -107.2899545161781703 Iter. 12: Coupled cluster CC2 energy : -107.2899545825084715 Iter. 13: Coupled cluster CC2 energy : -107.2899545970198574 Iter. 14: Coupled cluster CC2 energy : -107.2899545588235810 Iter. 15: Coupled cluster CC2 energy : -107.2899545546820974 CC2 energy converged to within 0.10D-07 is -107.289954554682 Final 2-norm of the CC vector function: 3.12930972D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9736232209 Total MP2 energy: -107.2848310907 Total CC2 energy: -107.2899545547 +--------------------------------------------+ ! 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.113 Start vector guessed from diagonal ... selected element no.144 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1890892575 5.1453804364 2 0.2329681026 6.3393845477 3 0.2358513266 6.4178410653 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.100865297158862 @@ 1 2 -107.056986452110536 @@ 1 3 -107.054103228055922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9190 % Double Excitation Contribution : 9.0810 % ||T1||/||T2|| : 3.1642 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 | | 0.854350 | | 1 1 | 2 2 | 58 | | 0.368573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.063029 | | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.066957 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.083364 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.083364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1222 % Double Excitation Contribution : 8.8778 % ||T1||/||T2|| : 3.2037 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 | | 0.574648 | | 2 2 | 2 1 | 114 | | 0.312895 | | 3 3 | 1 1 | 144 | | -0.574648 | | 3 3 | 2 1 | 145 | | -0.312895 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072060 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9458 % Double Excitation Contribution : 10.0542 % ||T1||/||T2|| : 2.9910 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 | | 0.586393 | | 2 2 | 2 1 | 114 | | 0.297505 | | 3 3 | 1 1 | 144 | | 0.586393 | | 3 3 | 2 1 | 145 | | 0.297505 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072359 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.064587 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.072359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.189680 Printed all double excitations greater than 0.063417 -------------------------- 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.113 Start vector guessed from diagonal ... selected element no.144 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877456817 5.1088198799 2 0.2301189942 6.2618563654 3 0.2325247183 6.3273194474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.102208872932152 @@ 1 2 -107.059835560474255 @@ 1 3 -107.057429836403458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5744 % Double Excitation Contribution (+/-): 1.2230 % / 2.2026 % ||T1||/||T2|| : 5.3096 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 | | 0.870053 | | 1 1 | 2 2 | 58 | | 0.384285 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039132 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042304 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039132 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8321 % Double Excitation Contribution (+/-): 1.2845 % / 1.8834 % ||T1||/||T2|| : 5.5287 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 | | 0.579395 | | 2 2 | 2 1 | 114 | | 0.327460 | | 3 3 | 1 1 | 144 | | 0.579395 | | 3 3 | 2 1 | 145 | | 0.327460 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007464 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008807 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.010049 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008515 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.012521 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007603 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007925 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.013995 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014688 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.007240 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007857 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010068 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010783 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017113 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017976 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009619 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.010147 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.018496 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019676 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009702 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010301 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.011278 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.012019 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007131 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007505 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013898 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.015107 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007420 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008066 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.013853 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.014770 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007835 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008268 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007334 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007540 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007464 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008807 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.010049 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008515 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.012521 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007603 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007925 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.013995 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014688 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.007240 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007857 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010068 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010783 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017113 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.017976 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009619 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010147 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018496 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019676 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009702 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010301 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011278 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012019 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007131 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007505 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.013898 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.015107 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007420 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008066 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.013853 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.014770 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007835 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008268 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007334 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007540 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009495 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029669 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007715 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022872 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023101 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007133 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.007364 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013369 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012523 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011791 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028874 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.022317 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008246 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028819 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.025768 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008989 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018350 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019907 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.018225 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.020159 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.022317 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008246 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.016397 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016047 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011586 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010078 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010856 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008925 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010209 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028819 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025768 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016047 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.011586 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010186 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008989 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018350 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019907 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010078 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010856 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.018225 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.020159 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008925 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010209 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009495 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.029669 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007715 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022872 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.023101 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007133 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.007364 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013369 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012523 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.007119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6969 % Double Excitation Contribution (+/-): 1.0175 % / 2.2856 % ||T1||/||T2|| : 5.4106 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 | | -0.588763 | | 2 2 | 2 1 | 114 | | -0.322822 | | 3 3 | 1 1 | 144 | | 0.588763 | | 3 3 | 2 1 | 145 | | 0.322822 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007687 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.008951 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.010276 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.009997 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011332 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007864 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.013948 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.015292 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008105 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.010199 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.011060 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.017226 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.018539 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.009288 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010293 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.018762 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.020168 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009501 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.010305 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011433 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012298 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007517 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.014149 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.015424 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007320 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008011 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014107 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015059 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007741 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008199 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.007483 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007665 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007687 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008951 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.010276 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009997 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011332 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007864 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.013948 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.015292 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.008105 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010199 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011060 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017226 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018539 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009288 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010293 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018762 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.020168 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009501 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010305 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011433 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012298 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007517 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.014149 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.015424 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007320 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008011 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014107 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015059 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007741 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008199 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007483 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007665 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009955 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030686 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.007965 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023409 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023568 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.007481 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013574 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012511 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011686 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.032075 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008067 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024636 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024897 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.031752 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.009916 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.019093 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020139 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.019166 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.020027 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008067 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024636 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.017941 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011012 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.017238 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007475 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010266 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.010725 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.009387 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009552 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.024897 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.031752 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011012 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.017238 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010510 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009916 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007475 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019093 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020139 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010266 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010725 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.019166 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.020027 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009387 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009552 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009955 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.030686 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007965 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023409 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.023568 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.007481 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013574 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012511 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.007270 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1717586184 4.6737897568 2 0.2505276249 6.8172034562 3 0.2531095875 6.8874622337 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.118195936277701 @@ 2 2 -107.039426929786799 @@ 2 3 -107.036844967145683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6809 % Double Excitation Contribution : 9.3191 % ||T1||/||T2|| : 3.1194 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 | | 0.851445 | | 1 2 | 2 1 | 64 | | 0.365632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.097015 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.067647 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.065789 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.084032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190453 Printed all double excitations greater than 0.061054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0940 % Double Excitation Contribution : 8.9060 % ||T1||/||T2|| : 3.1982 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 | | 0.804777 | | 2 1 | 2 2 | 33 | | 0.453029 | | 2 1 | 3 2 | 34 | | 0.194921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.081036 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079255 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0828 % Double Excitation Contribution : 8.9172 % ||T1||/||T2|| : 3.1960 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 | | 0.206250 | | 1 2 | 2 1 | 64 | | -0.192619 | | 1 2 | 3 1 | 65 | | 0.821454 | | 1 2 | 4 1 | 66 | | 0.285386 | | 1 2 | 7 1 | 69 | | -0.251259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.067435 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.081005 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.095182 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.064019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059723 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1714032921 4.6641208350 2 0.2498451057 6.7986311645 3 0.2511290931 6.8335702385 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.118551262627150 @@ 2 2 -107.040109448971847 @@ 2 3 -107.038825461585617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5148 % Double Excitation Contribution (+/-): 1.1282 % / 2.3569 % ||T1||/||T2|| : 5.2624 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 | | 0.873214 | | 1 2 | 2 1 | 64 | | 0.379021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048724 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039469 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.043035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6868 % Double Excitation Contribution (+/-): 1.0940 % / 2.2192 % ||T1||/||T2|| : 5.4021 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 | | -0.330717 | | 2 1 | 1 2 | 32 | | 0.748963 | | 2 1 | 2 2 | 33 | | 0.429365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036828 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6376 % Double Excitation Contribution (+/-): 1.0997 % / 2.2627 % ||T1||/||T2|| : 5.3611 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 | | 0.205054 | | 1 2 | 3 1 | 65 | | 0.759783 | | 1 2 | 4 1 | 66 | | 0.277233 | | 1 2 | 7 1 | 69 | | -0.258438 | | 2 1 | 1 2 | 32 | | 0.337821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.037308 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.041586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036674 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1717586184 4.6737897568 2 0.2505276249 6.8172034562 3 0.2531095875 6.8874622337 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.118195936277687 @@ 3 2 -107.039426929786799 @@ 3 3 -107.036844967145669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6809 % Double Excitation Contribution : 9.3191 % ||T1||/||T2|| : 3.1194 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 | | 0.851445 | | 1 3 | 2 1 | 80 | | 0.365632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.084032 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.097015 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.067647 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.065789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190453 Printed all double excitations greater than 0.061054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0940 % Double Excitation Contribution : 8.9060 % ||T1||/||T2|| : 3.1982 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 | | 0.804777 | | 3 1 | 2 2 | 33 | | 0.453029 | | 3 1 | 3 2 | 34 | | 0.194921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079255 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.081036 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0828 % Double Excitation Contribution : 8.9172 % ||T1||/||T2|| : 3.1960 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 | | 0.206250 | | 1 3 | 2 1 | 80 | | -0.192619 | | 1 3 | 3 1 | 81 | | 0.821454 | | 1 3 | 4 1 | 82 | | 0.285386 | | 1 3 | 7 1 | 85 | | -0.251259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.067435 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.081005 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.095182 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.064019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1714032921 4.6641208350 2 0.2498451057 6.7986311645 3 0.2511290931 6.8335702385 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.118551262627136 @@ 3 2 -107.040109448971847 @@ 3 3 -107.038825461585589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5148 % Double Excitation Contribution (+/-): 1.1282 % / 2.3569 % ||T1||/||T2|| : 5.2624 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 | | 0.873214 | | 1 3 | 2 1 | 80 | | 0.379021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.043035 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048724 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6868 % Double Excitation Contribution (+/-): 1.0940 % / 2.2192 % ||T1||/||T2|| : 5.4021 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 | | -0.330717 | | 3 1 | 1 2 | 32 | | 0.748963 | | 3 1 | 2 2 | 33 | | 0.429365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036804 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6376 % Double Excitation Contribution (+/-): 1.0997 % / 2.2627 % ||T1||/||T2|| : 5.3611 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 | | 0.205054 | | 1 3 | 3 1 | 81 | | 0.759783 | | 1 3 | 4 1 | 82 | | 0.277233 | | 1 3 | 7 1 | 85 | | -0.258438 | | 3 1 | 1 2 | 32 | | 0.337821 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.037308 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.041586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036674 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2329682183 6.3393876956 2 0.2341835363 6.3724581814 3 0.2999935781 8.1632405146 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.056986336427570 @@ 4 2 -107.055771018399270 @@ 4 3 -106.989960976568582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7605 % Double Excitation Contribution : 9.2395 % ||T1||/||T2|| : 3.1342 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 | | 0.573515 | | 2 3 | 2 1 | 65 | | 0.312282 | | 3 2 | 1 1 | 33 | | 0.573499 | | 3 2 | 2 1 | 34 | | 0.312273 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.065852 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.190537 Printed all double excitations greater than 0.060793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0226 % Double Excitation Contribution : 8.9774 % ||T1||/||T2|| : 3.1842 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 | | 0.576734 | | 2 3 | 2 1 | 65 | | 0.310183 | | 3 2 | 1 1 | 33 | | -0.576552 | | 3 2 | 2 1 | 34 | | -0.310084 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.065424 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4352 % Double Excitation Contribution : 9.5648 % ||T1||/||T2|| : 3.0749 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 | | -0.332514 | | 2 3 | 2 1 | 65 | | 0.559256 | | 3 2 | 1 1 | 33 | | -0.332839 | | 3 2 | 2 1 | 34 | | 0.559777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.063905 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.063854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325235214 6.3272868800 2 0.2340217388 6.3680554474 3 0.2999901695 8.1631477606 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.057431033232902 @@ 4 2 -107.055932815902764 @@ 4 3 -106.989964385214620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6968 % Double Excitation Contribution (+/-): 1.0175 % / 2.2856 % ||T1||/||T2|| : 5.4105 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 | | 0.588747 | | 2 3 | 2 1 | 65 | | 0.322868 | | 3 2 | 1 1 | 33 | | 0.588748 | | 3 2 | 2 1 | 34 | | 0.322869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007687 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014106 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015058 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007482 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007664 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007763 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009330 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016320 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008950 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.010275 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016994 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018291 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.033129 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009508 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.023143 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.023246 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.007314 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012286 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011398 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008615 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011017 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014499 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009997 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011332 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007863 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013946 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015290 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010198 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011059 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017227 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.018540 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018764 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.020170 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.011434 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012299 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.014150 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.015424 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015078 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008063 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016295 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024896 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029306 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008373 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019094 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020409 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.019166 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.020349 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.008107 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.009290 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010295 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009502 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010307 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007518 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007321 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008012 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007743 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008201 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010267 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010954 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009390 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009844 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009996 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011331 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007863 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.013947 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015290 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010198 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011060 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017227 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018540 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018765 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020170 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016993 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018291 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033129 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009508 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023144 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023246 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.007314 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008106 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009290 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010296 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009503 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010307 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007519 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007322 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008013 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007743 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008201 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009330 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016320 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012287 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011398 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.011434 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012299 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.014150 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.015424 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014106 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015058 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007482 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007663 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008063 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024897 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011017 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.019167 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009390 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007687 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008950 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.010274 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015077 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016295 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029306 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008373 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020409 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.020349 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008615 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014499 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010954 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009845 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007763 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019094 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.007270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5692 % Double Excitation Contribution (+/-): 1.0443 % / 2.3865 % ||T1||/||T2|| : 5.3055 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 | | 0.593936 | | 2 3 | 2 1 | 65 | | 0.319189 | | 3 2 | 1 1 | 33 | | -0.593854 | | 3 2 | 2 1 | 34 | | -0.319148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007768 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014250 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015213 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007558 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007742 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010062 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010439 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016668 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.009041 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.010380 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.019469 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019627 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033966 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.009840 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023460 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023512 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012257 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011308 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009035 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011260 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014582 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010125 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011468 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007952 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.014120 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.015466 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010320 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011183 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.017423 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.018739 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018974 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020389 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011548 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012422 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.014302 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.015590 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015594 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008375 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016780 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.025660 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029820 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008518 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019580 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020537 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.019475 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.020504 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008048 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009232 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010216 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009429 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010217 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007459 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007941 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007673 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008125 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010495 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010772 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009363 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009689 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010125 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011468 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007953 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014122 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015468 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010321 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011185 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017426 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018743 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018977 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020393 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.019470 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019629 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033971 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009842 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023464 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023515 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008049 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009233 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010217 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009430 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010218 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007460 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007942 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007674 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008126 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010440 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016670 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012258 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011310 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.011550 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012424 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.014304 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.015592 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014252 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015215 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007558 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007743 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008375 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.025664 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011261 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.019478 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009364 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007769 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.009042 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.010381 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015595 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016782 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029825 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008519 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020541 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.020507 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009036 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014584 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010773 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009691 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010063 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019583 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.007409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2709 % Double Excitation Contribution (+/-): 1.2257 % / 2.5034 % ||T1||/||T2|| : 5.0809 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 | | -0.346599 | | 2 3 | 2 1 | 65 | | 0.574758 | | 3 2 | 1 1 | 33 | | -0.346313 | | 3 2 | 2 1 | 34 | | 0.574283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008446 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009091 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.008749 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.010072 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.018535 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017310 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.032459 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009303 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.011271 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012931 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022004 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014279 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.015260 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.022713 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.022627 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.016631 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015388 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.025263 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028679 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008346 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.009080 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009489 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010517 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010983 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012030 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012892 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008948 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009740 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009869 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024051 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.011305 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018942 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019393 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011598 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012490 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012511 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.013517 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009914 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011083 | | 2 1 3 1 | 3 6 1 2 | 66 62 | (-) 23756 | 0.007757 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.013654 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.014988 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009679 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010943 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.016756 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.018335 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.018374 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019813 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.011476 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.012410 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.013962 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.015282 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.013980 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.014909 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.018515 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020089 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.018449 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.019809 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009087 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.009496 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010528 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010994 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012041 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012904 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011280 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012937 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022022 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014292 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.015271 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009922 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011093 | | 4 2 1 2 | 8 8 1 1 | 8 120 | (-) 29150 | 0.007762 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.013664 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.014999 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009687 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010951 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.016773 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.018352 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.018392 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019833 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.011487 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.012422 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.013974 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.015296 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.013990 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.014920 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017323 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.032485 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009312 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.022736 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.022646 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008954 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009746 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008451 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009097 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.008755 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.010079 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024068 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.016644 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018958 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.025283 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012520 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.018464 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009876 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.011312 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019410 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012501 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013526 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015399 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028702 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008354 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020109 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.019825 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.018548 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011610 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.018532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.007724 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 : -107.2899545546820974 Iter. 1: Coupled cluster CCSD energy : -107.2726276673311787 Iter. 2: Coupled cluster CCSD energy : -107.2764454603559727 Iter. 3: Coupled cluster CCSD energy : -107.2788348011157495 Iter. 4: Coupled cluster CCSD energy : -107.2785787604326799 Iter. 5: Coupled cluster CCSD energy : -107.2784538488651975 Iter. 6: Coupled cluster CCSD energy : -107.2784304397626300 Iter. 7: Coupled cluster CCSD energy : -107.2784187089573749 Iter. 8: Coupled cluster CCSD energy : -107.2784101747977559 Iter. 9: Coupled cluster CCSD energy : -107.2784111060389023 Iter. 10: Coupled cluster CCSD energy : -107.2784111885375751 Iter. 11: Coupled cluster CCSD energy : -107.2784114241968041 Iter. 12: Coupled cluster CCSD energy : -107.2784114799315489 Iter. 13: Coupled cluster CCSD energy : -107.2784114246820053 Iter. 14: Coupled cluster CCSD energy : -107.2784113810465527 Iter. 15: Coupled cluster CCSD energy : -107.2784113761111229 CCSD energy converged to within 0.10D-07 is -107.278411376111 Final 2-norm of the CC vector function: 2.29838958D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9736232209 Total RSTAR energy: -107.2899545547 Total CCSD energy: -107.2784113761 +--------------------------------------------+ ! 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 0.2312346534 6.2922149975 2 0.2716752606 7.3926598964 3 0.2848135192 7.7501700979 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.047176722669661 @@ 1 2 -107.006736115514940 @@ 1 3 -106.993597856956114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0253 % Double Excitation Contribution : 4.9747 % ||T1||/||T2|| : 4.3706 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 | | 0.847351 | | 1 1 | 2 2 | 58 | | 0.398424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.045030 | | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.051681 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.045630 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.047199 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.047199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9901 % Double Excitation Contribution : 5.0099 % ||T1||/||T2|| : 4.3544 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 | | 0.552687 | | 2 2 | 2 1 | 114 | | 0.347321 | | 3 3 | 1 1 | 144 | | -0.552687 | | 3 3 | 2 1 | 145 | | -0.347321 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.045373 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.045373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8642 % Double Excitation Contribution : 5.1358 % ||T1||/||T2|| : 4.2978 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 | | 0.590735 | | 2 2 | 2 1 | 114 | | 0.314934 | | 3 3 | 1 1 | 144 | | 0.590735 | | 3 3 | 2 1 | 145 | | 0.314934 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012198 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009279 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.016966 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.011696 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.012290 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.015472 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012137 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.022493 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.012133 | | 2 1 2 1 | 1 9 1 2 | 113 65 | 6393 | 0.009086 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.026820 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013529 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.017027 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.010164 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.009977 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022678 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011535 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023416 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012695 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012909 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.009985 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012198 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009279 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.016966 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.011696 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.012290 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.015472 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.012137 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.022493 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.012133 | | 3 1 3 1 | 1 9 1 2 | 144 65 | 10361 | 0.009086 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.026820 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013529 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.017027 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.010164 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009977 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.022678 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011535 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.023416 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012695 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012909 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009985 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.018296 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.030613 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.045130 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.014719 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.037491 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.011302 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.040291 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.011096 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011749 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.012492 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014147 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.014310 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011578 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.025795 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.010495 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.020409 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.019911 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029713 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.024625 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035595 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.011569 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.028717 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.030671 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.009213 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010580 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.011218 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.024625 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.018613 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.019918 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.015462 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.014703 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.035595 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.019918 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.010683 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.011569 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.028717 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.015462 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.030671 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.014703 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.009213 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010580 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.011218 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.018296 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.030613 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.045130 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.014719 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.037491 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.011302 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.040291 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.011096 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.011749 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.012492 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014147 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.014310 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011578 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.025795 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.010495 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.020409 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.019911 | | 2 2 1 1 | 17 1 2 1 | 48 1 | 16354 | 0.009245 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.012099 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012099 | | 3 3 1 1 | 17 1 2 1 | 48 1 | 25399 | 0.009245 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012099 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.012099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.009065 -------------------------- 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 0.2265087084 6.1636154908 2 0.2649944723 7.2108663980 3 0.2693307644 7.3288629096 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.051902667723681 @@ 1 2 -107.013416903859280 @@ 1 3 -107.009080611713017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.4681 % / 1.1811 % ||T1||/||T2|| : 7.7225 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 | | 0.838304 | | 1 1 | 2 2 | 58 | | 0.411652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005893 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.008163 | | 1 1 1 1 | 21 1 2 1 | 77 1 | (-) 2927 | 0.005556 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.005955 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005573 | | 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.006047 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008705 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006282 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.012230 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005978 | | 1 1 1 1 | 1 21 2 1 | 57 21 | (-) 1617 | -0.007939 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.007820 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007840 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.013075 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.009472 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.005324 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.020929 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.008459 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024741 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.016534 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008468 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020503 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.022530 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.013216 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.007076 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.005958 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.010327 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | 0.011924 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.008620 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.009936 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.011272 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.006574 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006629 | | 2 1 2 1 | 23 1 1 1 | 135 1 | (-) 9046 | -0.005397 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009384 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010376 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.010719 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.012065 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.020329 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.023520 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006673 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007541 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.017595 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021103 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.006606 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.017534 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.021410 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.005585 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.005794 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.005734 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006948 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005634 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006202 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006839 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.009090 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.005214 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.005965 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009697 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011386 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.008728 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.010520 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.008146 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.010105 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006629 | | 3 1 3 1 | 23 1 1 1 | 166 1 | (-) 13696 | -0.005397 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009384 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010376 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.010719 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.012065 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.020329 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.023520 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006673 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007541 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.017595 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021103 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.006606 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.017534 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.021410 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.005585 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.005794 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.005734 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006948 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005634 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006202 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006839 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.009090 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.005214 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.005965 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009697 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011386 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.008728 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.010520 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.008146 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.010105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.005137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4399 % Double Excitation Contribution (+/-): 0.5359 % / 1.0242 % ||T1||/||T2|| : 7.9434 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 | | 0.537180 | | 2 2 | 2 1 | 114 | | 0.356119 | | 2 2 | 3 1 | 115 | | 0.227214 | | 3 3 | 1 1 | 144 | | 0.537180 | | 3 3 | 2 1 | 145 | | 0.356119 | | 3 3 | 3 1 | 146 | | 0.227214 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005458 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005686 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007704 | | 2 1 2 1 | 2 13 1 1 | 114 13 | (-) 6454 | 0.005005 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.005329 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.006074 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006851 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007655 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.005310 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.005019 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005906 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.009620 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.010792 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006884 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007660 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010879 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012598 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007163 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008283 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006993 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008097 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005554 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006186 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008719 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010506 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005707 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006857 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009109 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010887 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006423 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007524 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.005031 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005928 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005458 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005686 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007704 | | 3 1 3 1 | 2 13 1 1 | 145 13 | (-) 10453 | 0.005005 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005329 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.006074 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006851 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007655 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.005310 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.005019 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005906 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009620 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.010792 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006884 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007660 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010879 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012598 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007163 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008283 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006993 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008097 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005554 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006186 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008719 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010506 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005707 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006857 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009109 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010887 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006423 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007524 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.005031 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005928 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015654 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016229 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005108 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018162 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005323 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.005706 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006351 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.006542 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008606 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010488 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011248 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005212 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006901 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011953 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.010685 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.015468 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012501 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.005068 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011678 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.012565 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011863 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013869 | | 3 2 3 2 | 18 1 1 1 | 161 113 | (-) 12993 | 0.005152 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010685 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.009348 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011196 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006836 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008254 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008132 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007276 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008422 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015468 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012501 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011196 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006836 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010483 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005750 | | 3 2 3 2 | 9 3 1 1 | 152 115 | (-) 11591 | 0.005108 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.005068 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011678 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.012565 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008254 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008132 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005750 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011863 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013869 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.007276 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008422 | | 3 2 3 2 | 3 9 1 1 | 146 121 | (-) 10706 | -0.005108 | | 3 2 3 2 | 1 18 1 1 | 144 130 | (-) 10426 | -0.005152 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015654 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016229 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005108 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018162 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005323 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.005706 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006351 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.006542 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008606 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.010488 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011248 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005212 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006901 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005542 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005542 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005542 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.004996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3704 % Double Excitation Contribution (+/-): 0.4003 % / 1.2293 % ||T1||/||T2|| : 7.7695 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 | | -0.553865 | | 2 2 | 2 1 | 114 | | -0.355623 | | 2 2 | 3 1 | 115 | | -0.207251 | | 3 3 | 1 1 | 144 | | 0.553865 | | 3 3 | 2 1 | 145 | | 0.355623 | | 3 3 | 3 1 | 146 | | 0.207251 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005804 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.005738 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008080 | | 2 1 2 1 | 2 13 1 1 | 114 13 | (-) 6454 | -0.005150 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.005543 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.006769 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008059 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.005502 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.005121 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.006056 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009567 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011330 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.006492 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.007901 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010983 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.013127 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006895 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008419 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007041 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008437 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005351 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006309 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008877 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010896 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005569 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006915 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009262 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011283 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006262 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007590 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.005130 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.006121 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005804 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005738 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008080 | | 3 1 3 1 | 2 13 1 1 | 145 13 | (-) 10453 | 0.005150 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005543 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006769 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.008059 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.005502 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.005121 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006056 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009567 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.011330 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006492 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007901 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010983 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013127 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006895 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008419 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007041 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008437 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005351 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006309 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008877 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010896 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005569 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006915 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009262 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011283 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006262 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007590 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.005130 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.006121 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.016555 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016919 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005334 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018840 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005511 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.005907 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006573 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.006745 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008933 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010665 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011333 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006429 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.014115 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.012536 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011461 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018309 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.006020 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011103 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.014292 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011934 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014758 | | 3 2 3 2 | 18 1 1 1 | 161 113 | (-) 12993 | -0.005285 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.012536 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.010754 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.006137 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012881 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.005233 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.007100 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009730 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006906 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008865 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.011461 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.018309 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.006137 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012881 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.011451 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006325 | | 3 2 3 2 | 9 3 1 1 | 152 115 | (-) 11591 | -0.005343 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006020 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005233 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011103 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.014292 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.007100 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009730 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006325 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011934 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014758 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.006906 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008865 | | 3 2 3 2 | 3 9 1 1 | 146 121 | (-) 10706 | -0.005343 | | 3 2 3 2 | 1 18 1 1 | 144 130 | (-) 10426 | -0.005285 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016555 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016919 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005334 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018840 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005511 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.005907 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006573 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.006745 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008933 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.010665 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011333 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006429 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005720 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005669 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005669 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.005106 ******************************************************************************* -------------------------- 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 0.2137921639 5.8175807122 2 0.2887596543 7.8575498964 3 0.2934100086 7.9840924759 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.064619212238185 @@ 2 2 -106.989651721852937 @@ 2 3 -106.985001367479342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9132 % Double Excitation Contribution : 5.0868 % ||T1||/||T2|| : 4.3196 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 | | 0.844717 | | 1 2 | 2 1 | 64 | | 0.395481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.060238 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.054307 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.057108 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.047836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.194847 Printed all double excitations greater than 0.045108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0273 % Double Excitation Contribution : 4.9727 % ||T1||/||T2|| : 4.3715 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 | | 0.772267 | | 2 1 | 2 2 | 33 | | 0.502895 | | 2 1 | 3 2 | 34 | | 0.261862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.045003 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.046588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0333 % Double Excitation Contribution : 4.9667 % ||T1||/||T2|| : 4.3743 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 | | 0.261268 | | 1 2 | 3 1 | 65 | | 0.806372 | | 1 2 | 4 1 | 66 | | 0.305321 | | 1 2 | 7 1 | 69 | | -0.308357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.057780 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.045392 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.058097 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.050776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.194970 Printed all double excitations greater than 0.044572 ******************************************************************************* -------------------------- 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 0.2115218994 5.7558036740 2 0.2863686395 7.7924870760 3 0.2894933879 7.8775158044 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.066889476690676 @@ 2 2 -106.992042736579251 @@ 2 3 -106.988917988210076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3041 % Double Excitation Contribution (+/-): 0.4388 % / 1.2571 % ||T1||/||T2|| : 7.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.844797 | | 1 2 | 2 1 | 64 | | 0.406249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029453 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.026893 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3712 % Double Excitation Contribution (+/-): 0.4154 % / 1.2134 % ||T1||/||T2|| : 7.7714 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 | | 0.745507 | | 2 1 | 2 2 | 33 | | 0.502153 | | 2 1 | 3 2 | 34 | | 0.271315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005839 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005384 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007862 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005541 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007296 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010896 | | 2 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | -0.007109 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005252 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.006876 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008509 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010121 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.015611 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.020882 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.006100 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.014969 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018550 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006189 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.016138 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.019459 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005915 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005273 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005670 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005990 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007914 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008233 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009453 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.009272 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010663 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.018097 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.021055 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.005433 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.006233 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015334 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018471 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006083 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.015989 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.019394 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005859 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005181 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005673 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005917 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007898 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006723 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.013025 | | 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005742 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014930 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010409 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.012186 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013702 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007995 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005271 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006967 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009157 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013689 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010224 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012809 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009897 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.012158 | | 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.006309 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007749 | | 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.006209 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006890 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.006447 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.005172 | | 1 1 2 1 | 25 1 1 1 | 87 1 | (-) 87 | -0.005368 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006983 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007734 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.005968 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.012723 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.009930 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.018575 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007645 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.022339 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013884 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008153 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018293 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019682 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.011594 | | 1 1 2 1 | 19 42 1 1 | 81 42 | (-) 5575 | -0.005255 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007331 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005388 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005522 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006400 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006534 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007535 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011946 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014023 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010619 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.012746 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.009835 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.012180 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | -0.005370 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.006654 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006584 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (+) 5863 | 0.005687 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.006546 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005852 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.006466 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.005110 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.008570 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005980 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007372 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005321 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006576 | | 4 1 3 1 | 14 44 1 1 | 132 44 | (+) 5894 | 0.005222 | | 4 1 3 1 | 14 44 1 1 | 132 44 | (-) 5894 | -0.006455 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006318 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.005642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.005105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3510 % Double Excitation Contribution (+/-): 0.4233 % / 1.2257 % ||T1||/||T2|| : 7.7229 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 | | 0.287198 | | 1 2 | 3 1 | 65 | | 0.765323 | | 1 2 | 4 1 | 66 | | 0.312484 | | 1 2 | 7 1 | 69 | | -0.333190 | | 2 1 | 1 2 | 32 | | 0.201438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.026975 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.026266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025682 ******************************************************************************* -------------------------- 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 0.2137921639 5.8175807122 2 0.2887596543 7.8575498964 3 0.2934100086 7.9840924759 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.064619212238227 @@ 3 2 -106.989651721852923 @@ 3 3 -106.985001367479384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9132 % Double Excitation Contribution : 5.0868 % ||T1||/||T2|| : 4.3196 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 | | 0.844717 | | 1 3 | 2 1 | 80 | | 0.395481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.047836 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.060238 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.054307 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.057108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.194847 Printed all double excitations greater than 0.045108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0273 % Double Excitation Contribution : 4.9727 % ||T1||/||T2|| : 4.3715 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 | | 0.772267 | | 3 1 | 2 2 | 33 | | 0.502895 | | 3 1 | 3 2 | 34 | | 0.261862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.045003 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.046588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0333 % Double Excitation Contribution : 4.9667 % ||T1||/||T2|| : 4.3743 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 | | 0.261268 | | 1 3 | 3 1 | 81 | | 0.806372 | | 1 3 | 4 1 | 82 | | 0.305321 | | 1 3 | 7 1 | 85 | | -0.308357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.057780 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.045392 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.058097 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.050776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.194970 Printed all double excitations greater than 0.044572 ******************************************************************************* -------------------------- 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 0.2115218994 5.7558036739 2 0.2863686395 7.7924870760 3 0.2894933879 7.8775158044 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.066889476690704 @@ 3 2 -106.992042736579251 @@ 3 3 -106.988917988210119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3041 % Double Excitation Contribution (+/-): 0.4388 % / 1.2571 % ||T1||/||T2|| : 7.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.844797 | | 1 3 | 2 1 | 80 | | 0.406249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029453 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.026893 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3712 % Double Excitation Contribution (+/-): 0.4154 % / 1.2134 % ||T1||/||T2|| : 7.7714 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 | | 0.745507 | | 3 1 | 2 2 | 33 | | 0.502153 | | 3 1 | 3 2 | 34 | | 0.271315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005852 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005384 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007862 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005541 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007296 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010896 | | 3 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | -0.007109 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005252 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.006876 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009453 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010663 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.021055 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.006233 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018471 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006083 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.019394 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005859 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005673 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007898 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008509 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010121 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.015611 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.020882 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.006100 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.014969 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018550 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006189 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.016138 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.019459 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005915 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005273 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005670 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005990 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007914 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006723 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.013025 | | 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005742 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014930 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010409 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.012186 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013702 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007995 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006400 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007535 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014023 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012746 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.012180 | | 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.006309 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007749 | | 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.006209 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006890 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.006447 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006983 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005370 | | 1 1 3 1 | 9 1 1 1 | 87 1 | (-) 87 | -0.005368 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005839 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007734 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.005968 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.012723 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.009930 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.018575 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007645 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.022339 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013884 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008153 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018293 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019682 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.011594 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.006466 | | 1 1 3 1 | 3 42 1 1 | 81 42 | (-) 5575 | -0.005255 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007331 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.005110 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.008570 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.005271 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.006967 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009157 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013689 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010224 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.012809 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009897 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.012158 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | -0.005388 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007372 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006576 | | 1 1 3 1 | 23 44 1 1 | 101 44 | (-) 5863 | -0.006455 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.006654 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006584 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (+) 5894 | 0.005687 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.006546 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.005172 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006318 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.005642 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015334 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.015989 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005181 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005917 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005522 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006534 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011946 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010619 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.009835 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008233 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.009272 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.018097 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.005433 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005980 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005321 | | 2 2 3 1 | 21 18 1 2 | 84 49 | (+) 27912 | -0.005222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.005105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3510 % Double Excitation Contribution (+/-): 0.4233 % / 1.2257 % ||T1||/||T2|| : 7.7229 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 | | 0.287198 | | 1 3 | 3 1 | 81 | | 0.765323 | | 1 3 | 4 1 | 82 | | 0.312484 | | 1 3 | 7 1 | 85 | | -0.333190 | | 3 1 | 1 2 | 32 | | 0.201438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.026975 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.026266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025682 ******************************************************************************* -------------------------- 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 0.2716752562 7.3926597761 2 0.2728611381 7.4249292652 3 0.3468607381 9.4385608121 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.006736119934956 @@ 4 2 -107.005550237996388 @@ 4 3 -106.931550637998683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8567 % Double Excitation Contribution : 5.1433 % ||T1||/||T2|| : 4.2945 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 | | 0.552304 | | 2 3 | 2 1 | 65 | | 0.347055 | | 3 2 | 1 1 | 33 | | 0.552304 | | 3 2 | 2 1 | 34 | | 0.347055 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011406 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011361 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011361 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011406 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011584 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022405 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012160 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.009277 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.010033 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012399 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013689 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024944 | | 4 1 1 1 | 13 9 1 2 | 13 65 | 23985 | -0.009205 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014512 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012165 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.012169 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016105 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.011043 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018464 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.020347 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039603 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.012040 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035102 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.010667 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.037889 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.010424 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011064 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011771 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013129 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.013342 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022463 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.022521 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011165 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012148 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020708 | | 3 1 2 1 | 12 9 1 2 | 44 65 | 24016 | -0.009318 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012723 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010277 | | 3 1 2 1 | 20 9 1 2 | 52 65 | 24024 | 0.009432 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.009667 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015928 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011989 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.022435 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.026054 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.016718 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009268 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021653 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016037 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.017311 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.032557 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.009934 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.027869 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029276 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009869 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.010620 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.010519 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015206 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016264 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012191 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013391 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014697 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018206 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017040 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.009667 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015928 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011989 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022435 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.026054 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018464 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020347 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039603 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.012040 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035102 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.010667 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.037889 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.010424 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011064 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011771 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013129 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.013342 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.010519 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015206 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016264 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012191 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013391 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014697 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.013689 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024944 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022463 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.022521 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016718 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009268 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021653 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022405 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012160 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.009277 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.010033 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011165 | | 3 2 2 2 | 17 10 1 1 | 49 122 | 29379 | -0.009318 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012723 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010277 | | 3 2 2 2 | 25 10 1 1 | 57 122 | 29387 | 0.009432 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011584 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016105 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.011043 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016037 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017311 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032557 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.009934 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027869 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029276 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009869 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010620 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012148 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020708 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018206 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017040 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012399 | | 2 2 3 2 | 17 10 1 1 | 80 122 | 29410 | -0.009205 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014512 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012165 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.012169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.009072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0586 % Double Excitation Contribution : 4.9414 % ||T1||/||T2|| : 4.3860 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 | | 0.554573 | | 2 3 | 2 1 | 65 | | 0.346179 | | 3 2 | 1 1 | 33 | | -0.554573 | | 3 2 | 2 1 | 34 | | -0.346179 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011472 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011472 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011472 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011472 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011603 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022507 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012211 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.009317 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009989 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009252 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.011773 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023741 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.011965 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011296 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | -0.011729 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.016154 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.011084 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.015869 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.018759 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.038784 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.011611 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034918 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.010669 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.037909 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.010374 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011051 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011750 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013144 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.013336 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022056 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022307 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010868 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.011773 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020352 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.011965 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.009992 | | 3 1 2 1 | 20 9 1 2 | 52 65 | 24024 | -0.009454 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.009691 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.015990 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012037 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022527 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.009067 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026172 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016792 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009314 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021758 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.015869 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.017144 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032437 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.009886 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027924 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.029426 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009038 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009929 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.010692 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.010491 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.015180 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.016238 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012183 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013377 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014680 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.018079 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017030 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.009691 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015990 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012037 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022527 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.009067 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.026172 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015869 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.018759 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038784 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.011611 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.034918 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.010669 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.037909 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.010374 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011051 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011750 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013144 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.013336 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.010491 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015180 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016238 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012183 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013377 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014680 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.011773 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023741 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022056 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.022307 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016792 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009314 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021758 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022507 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012211 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.009317 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009989 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010868 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011965 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.009992 | | 3 2 2 2 | 25 10 1 1 | 57 122 | 29387 | 0.009454 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011603 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016154 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.011084 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015869 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017144 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032438 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.009886 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027924 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029426 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009038 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009929 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010692 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.011773 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020352 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018079 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017030 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009252 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011965 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011296 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.011729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.194996 Printed all double excitations greater than 0.008892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0451 % Double Excitation Contribution : 4.9549 % ||T1||/||T2|| : 4.3797 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 | | -0.390566 | | 2 3 | 2 1 | 65 | | 0.535851 | | 3 2 | 1 1 | 33 | | -0.390718 | | 3 2 | 2 1 | 34 | | 0.536061 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.011046 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.011036 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.011032 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.011042 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015318 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.011224 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015663 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.010800 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015330 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020419 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.037872 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.012094 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011677 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011118 | | 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | -0.010347 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009584 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011521 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.012950 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.011877 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.027697 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.024255 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.028305 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.010114 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009452 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.034064 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.010171 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.036634 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.010273 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010832 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011527 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012747 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.013047 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012274 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.017651 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030831 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.010181 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.009202 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.010633 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014615 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018612 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.010040 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015705 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011104 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.008905 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.022372 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.018701 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.022254 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.009381 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.015500 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011664 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.021963 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.008974 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.025385 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016656 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.021249 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022084 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011968 | | 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.009044 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027014 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.028195 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009583 | | 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | 0.010407 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.010629 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014610 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018605 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.012946 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.011872 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027686 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.024246 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028294 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.010110 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009448 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.009377 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.015494 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011660 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.021954 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.008971 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.025375 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016650 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.021241 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022075 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020412 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037857 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.012089 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.034051 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.010167 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.036620 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.010269 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010827 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011523 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012742 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.013042 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.010036 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015699 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015312 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.011219 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015657 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011963 | | 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.009041 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012269 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009580 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.009199 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011516 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.011100 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.022363 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.018693 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.022246 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.010796 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.017644 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030819 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.010177 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027004 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.028184 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009580 | | 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | 0.010403 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015323 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011672 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011114 | | 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | -0.010343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.008904 ******************************************************************************* -------------------------- 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 0.2693305105 7.3288560005 2 0.2725707734 7.4170280402 3 0.3464599878 9.4276558424 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.009080865616411 @@ 4 2 -107.005840602682852 @@ 4 3 -106.931951388273916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3703 % Double Excitation Contribution (+/-): 0.4002 % / 1.2294 % ||T1||/||T2|| : 7.7693 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 | | 0.553880 | | 2 3 | 2 1 | 65 | | 0.355599 | | 2 3 | 3 1 | 66 | | 0.207208 | | 3 2 | 1 1 | 33 | | 0.553877 | | 3 2 | 2 1 | 34 | | 0.355598 | | 3 2 | 3 1 | 35 | | 0.207208 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005669 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005721 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005721 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005669 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005805 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009262 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011284 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.005130 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006121 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.005149 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.005884 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012060 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006389 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006219 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.006655 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005738 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008081 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.005543 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007829 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.009264 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019254 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.005765 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017437 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.005312 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018965 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.005189 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005538 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005891 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006579 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.006706 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011303 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011508 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006137 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009755 | | 3 1 2 1 | 20 9 1 2 | 52 65 | (-) 24024 | -0.005113 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006769 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008060 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.005121 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006056 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.009568 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.011330 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.010984 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013127 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007041 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008438 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008877 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010897 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006283 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007543 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011461 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015609 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011103 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013779 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011933 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014635 | | 2 1 3 1 | 26 5 1 2 | 89 61 | (-) 23685 | -0.005327 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.005502 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.006492 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007901 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006894 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008418 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005351 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006309 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005568 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006914 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006262 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007590 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007098 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009092 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.006904 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008690 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006769 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008060 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.005121 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006056 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009568 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011330 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010984 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013127 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007829 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.009264 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019254 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.005765 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017437 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.005312 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018965 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.005189 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005538 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005892 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006579 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006706 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005502 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006492 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007901 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006894 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008418 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005351 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006309 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005568 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006914 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006262 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007590 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.005884 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012060 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011303 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011508 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007041 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008438 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008877 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010897 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009262 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011284 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005130 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006121 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.005149 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011461 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006137 | | 3 2 2 2 | 25 10 1 1 | 57 122 | (-) 29387 | -0.005113 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011933 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006904 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005805 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005738 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008081 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005544 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006283 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007543 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015609 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013779 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014636 | | 2 2 3 2 | 31 6 1 1 | 94 118 | (-) 29048 | -0.005327 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009755 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009092 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008690 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006389 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006219 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.006655 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011103 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.005106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3085 % Double Excitation Contribution (+/-): 0.4101 % / 1.2813 % ||T1||/||T2|| : 7.6237 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 | | 0.563411 | | 2 3 | 2 1 | 65 | | 0.351900 | | 3 2 | 1 1 | 33 | | -0.563415 | | 3 2 | 2 1 | 34 | | -0.351902 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005790 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005790 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005790 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005790 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005914 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009381 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011439 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006206 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006163 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.006783 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012511 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007096 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006109 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | 0.006259 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005837 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008215 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.005631 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009319 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010272 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.020094 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.006101 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017881 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.005423 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.019344 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.005313 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005651 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006011 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006706 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.006830 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011347 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011433 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006312 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009794 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.006868 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008176 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.006142 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009699 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011483 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011137 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013315 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007118 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008543 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009002 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011058 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.006503 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007793 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011986 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016000 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011563 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014012 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012306 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014842 | | 2 1 3 1 | 26 5 1 2 | 89 61 | (-) 23685 | 0.005379 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.005432 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.006403 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.007789 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.006785 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.008290 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.005264 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.006216 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005479 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006812 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006158 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007472 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007313 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009018 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006947 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008535 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006868 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008176 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006142 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009699 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011483 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.011136 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013315 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009319 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010272 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020093 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.006101 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017881 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.005423 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.019344 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.005313 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005651 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006011 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006705 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006830 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005432 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006403 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007789 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006785 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008290 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005264 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006216 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005479 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006812 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006158 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007472 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006783 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012510 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011347 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011433 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007118 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008543 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009002 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011058 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009381 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011439 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006206 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011986 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006312 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012305 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006947 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005914 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005837 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008215 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005631 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006503 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007792 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.016000 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014011 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014842 | | 2 2 3 2 | 31 6 1 1 | 94 118 | (-) 29048 | -0.005379 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009794 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009018 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008535 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006163 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007096 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006109 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.006259 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011562 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.005202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2872 % Double Excitation Contribution (+/-): 0.4505 % / 1.2623 % ||T1||/||T2|| : 7.5753 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 | | -0.407031 | | 2 3 | 2 1 | 65 | | 0.535804 | | 3 2 | 1 1 | 33 | | -0.407503 | | 3 2 | 2 1 | 34 | | 0.536467 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005505 | | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005533 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005526 | | 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005498 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006506 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007976 | | 4 1 1 1 | 15 6 1 2 | 15 62 | (-) 23705 | -0.005625 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.005543 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007842 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.005408 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008809 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008593 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018742 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.005475 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005740 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.005493 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006006 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005759 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.007602 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014604 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.012781 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014738 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005269 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016883 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.018325 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005397 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005738 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006367 | | 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.006531 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007623 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006819 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012167 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015206 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.005530 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006620 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007601 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008250 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009677 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.005238 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006731 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008170 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010804 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.006388 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010909 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011857 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008529 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.009910 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009741 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.011577 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.006550 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007803 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.005890 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.009169 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011056 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010597 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012746 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.006939 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008368 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008645 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010660 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009074 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011080 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.006004 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010735 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013347 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011525 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014123 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.005524 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006612 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007592 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008240 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009666 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005752 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.007594 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014588 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.012766 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014721 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005263 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.006541 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007793 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.005883 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009157 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011042 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010583 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012730 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.006930 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008358 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008634 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010647 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009062 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011066 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008580 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018718 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.005467 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016862 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.018302 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005391 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005732 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006360 | | 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.006524 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006723 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008160 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006498 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007967 | | 3 2 2 2 | 19 7 1 1 | 51 119 | (-) 29099 | -0.005618 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.005536 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007832 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005997 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010790 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007614 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010896 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012151 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009729 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011510 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005999 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.006381 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011843 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.009899 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011563 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.005402 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006810 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015187 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013330 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014105 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008800 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005734 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.005488 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.008519 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.005235 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 : -107.2784113761111229 Iter. 1: Coupled cluster CC3 energy : -107.2904256942456698 Iter. 2: Coupled cluster CC3 energy : -107.2896417469059287 Iter. 3: Coupled cluster CC3 energy : -107.2897759813306777 Iter. 4: Coupled cluster CC3 energy : -107.2898878325199803 Iter. 5: Coupled cluster CC3 energy : -107.2899087196854850 Iter. 6: Coupled cluster CC3 energy : -107.2898953454047302 Iter. 7: Coupled cluster CC3 energy : -107.2898955487347763 Iter. 8: Coupled cluster CC3 energy : -107.2898973340938085 Iter. 9: Coupled cluster CC3 energy : -107.2898969519578856 Iter. 10: Coupled cluster CC3 energy : -107.2898970861941734 Iter. 11: Coupled cluster CC3 energy : -107.2898971447406780 Iter. 12: Coupled cluster CC3 energy : -107.2898971012473339 Iter. 13: Coupled cluster CC3 energy : -107.2898970972851771 CC3 energy converged to within 0.10D-07 is -107.289897097285 Final 2-norm of the CC vector function: 3.32283657D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9736232209 Total RSTAR energy: -107.2784113761 Total CC3 energy: -107.2898970973 +--------------------------------------------+ ! 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= 0.284814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254235084 6.1340856968 2 0.2681376584 7.2963968441 3 0.2768061058 7.5322772971 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.064473588893520 @@ 1 2 -107.021759438877993 @@ 1 3 -107.013090991465091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5635 % Double Excitation Contribution : 10.4365 % ||T1||/||T2|| : 2.9295 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 | | 0.824748 | | 1 1 | 2 2 | 58 | | 0.389012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.068439 | | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.072200 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.090472 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.090472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.189276 Printed all double excitations greater than 0.064611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3757 % Double Excitation Contribution : 9.6243 % ||T1||/||T2|| : 3.0644 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 | | 0.538168 | | 2 2 | 2 1 | 114 | | 0.341871 | | 3 3 | 1 1 | 144 | | -0.538168 | | 3 3 | 2 1 | 145 | | -0.341871 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072765 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.190132 Printed all double excitations greater than 0.062046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5669 % Double Excitation Contribution : 11.4331 % ||T1||/||T2|| : 2.7833 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 | | 0.562361 | | 2 2 | 2 1 | 114 | | 0.319274 | | 3 3 | 1 1 | 144 | | 0.562361 | | 3 3 | 2 1 | 145 | | 0.319274 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.074473 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.067641 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.067641 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.074473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.188220 Printed all double excitations greater than 0.067626 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= 0.276806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225465 6.135203 2 0.268164 7.297104 3 0.276864 7.533847 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.013033301470415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6103 % Double Excitation Contribution : 10.3897 % ||T1||/||T2|| : 2.9368 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 | | 0.824962 | | 1 1 | 2 2 | 58 | | 0.389105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.068290 | | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.072082 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.090145 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.090145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.189325 Printed all double excitations greater than 0.064466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4093 % Double Excitation Contribution : 9.5907 % ||T1||/||T2|| : 3.0703 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 | | 0.538281 | | 2 2 | 2 1 | 114 | | 0.341932 | | 3 3 | 1 1 | 144 | | -0.538281 | | 3 3 | 2 1 | 145 | | -0.341932 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072586 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6218 % Double Excitation Contribution : 11.3782 % ||T1||/||T2|| : 2.7908 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 | | 0.562544 | | 2 2 | 2 1 | 114 | | 0.319357 | | 3 3 | 1 1 | 144 | | 0.562544 | | 3 3 | 2 1 | 145 | | 0.319357 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.074261 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.074261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.188278 Printed all double excitations greater than 0.067463 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= 0.268164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225512 6.136489 2 0.268191 7.297845 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.021706203196914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6597 % Double Excitation Contribution : 10.3403 % ||T1||/||T2|| : 2.9446 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 | | 0.825194 | | 1 1 | 2 2 | 58 | | 0.389202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.068133 | | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.071962 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.089796 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.089796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.189378 Printed all double excitations greater than 0.064313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4452 % Double Excitation Contribution : 9.5548 % ||T1||/||T2|| : 3.0767 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 | | 0.538398 | | 2 2 | 2 1 | 114 | | 0.341992 | | 3 3 | 1 1 | 144 | | -0.538398 | | 3 3 | 2 1 | 145 | | -0.341992 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072394 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225736 6.142601 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225736 6.142594 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 -107.064160907061520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8905 % Double Excitation Contribution : 10.1095 % ||T1||/||T2|| : 2.9819 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 | | 0.826060 | | 1 1 | 2 2 | 58 | | 0.389686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.067383 | | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.071386 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.088129 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.088129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.189621 Printed all double excitations greater than 0.063591 -------------------------- 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= 0.269331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2225234037 6.0551698339 2 0.2632890872 7.1644605099 3 0.2667347113 7.2582207104 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.067373693580819 @@ 1 2 -107.026608010091010 @@ 1 3 -107.023162386018697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1674 % Double Excitation Contribution (+/-): 1.3566 % / 2.4760 % ||T1||/||T2|| : 5.0092 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 | | 0.836494 | | 1 1 | 2 2 | 58 | | 0.407690 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.042529 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.045316 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.042529 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.045316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6894 % Double Excitation Contribution (+/-): 1.4085 % / 1.9021 % ||T1||/||T2|| : 5.4043 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 | | 0.537077 | | 2 2 | 2 1 | 114 | | 0.355688 | | 2 2 | 3 1 | 115 | | 0.215891 | | 3 3 | 1 1 | 144 | | 0.537077 | | 3 3 | 2 1 | 145 | | 0.355688 | | 3 3 | 3 1 | 146 | | 0.215891 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009016 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008117 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.013241 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009627 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007849 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008774 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.014336 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014737 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009227 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009721 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010329 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.011194 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007311 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017175 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.018023 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.011765 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.012284 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007402 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017418 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019112 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.011094 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012187 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010358 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011441 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008030 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008560 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011742 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013685 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007508 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008727 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011325 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013156 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007957 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009042 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009016 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008117 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.013241 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009627 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007849 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008774 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014336 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014737 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009227 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009721 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010329 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011194 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007311 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017175 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018023 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011765 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012284 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007402 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017418 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019112 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.011094 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012187 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010358 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011441 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008030 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008560 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011742 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013685 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007508 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008727 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011325 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013156 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007957 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009042 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007316 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026281 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022557 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021978 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014292 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014427 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013504 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007762 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028882 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024598 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.030827 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023667 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010715 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018526 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019022 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015242 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017593 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024598 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020163 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021359 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012747 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008834 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012677 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012140 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.009075 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010569 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.030827 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023667 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021359 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012747 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016601 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007398 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010715 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008834 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018526 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019022 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012677 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012140 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007398 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015242 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017593 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009075 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010569 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007316 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026281 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022557 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021978 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014292 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014427 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013504 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.007278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5464 % Double Excitation Contribution (+/-): 0.9346 % / 2.5190 % ||T1||/||T2|| : 5.2872 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 | | -0.549900 | | 2 2 | 2 1 | 114 | | -0.354431 | | 2 2 | 3 1 | 115 | | -0.198131 | | 3 3 | 1 1 | 144 | | 0.549900 | | 3 3 | 2 1 | 145 | | 0.354431 | | 3 3 | 3 1 | 146 | | 0.198131 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007458 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.009412 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010666 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011204 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.007929 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.008332 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.014387 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.015413 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008881 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.010040 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.010652 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.011431 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.017219 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.018815 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.011336 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.012652 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | 0.007649 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017641 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.019810 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010829 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.012392 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010420 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011884 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007801 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008747 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011929 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.014124 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008810 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011451 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013590 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007765 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009150 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007458 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009412 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010666 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011204 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.007929 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008332 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014387 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.015413 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008881 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.010040 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010652 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011431 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017219 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018815 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011336 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012652 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007649 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017641 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019810 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010829 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012392 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010420 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011884 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007801 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008747 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011929 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.014124 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008810 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011451 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013590 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007765 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009150 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007774 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027545 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023390 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022677 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014767 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014672 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013618 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.030899 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026285 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023193 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.033602 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.011670 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017698 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021281 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.015556 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.018299 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026285 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.021284 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.012250 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022795 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009347 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011173 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014150 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008960 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.010755 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.023193 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.033602 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012250 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022795 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.017050 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007785 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011670 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009347 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017698 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021281 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011173 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014150 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007785 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015556 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.018299 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008960 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010755 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007774 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027545 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023390 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.022677 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014767 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014672 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.007434 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= 0.266735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222538 6.055569 2 0.263296 7.164637 3 0.266750 7.258641 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.023146946767653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1735 % Double Excitation Contribution (+/-): 1.3541 % / 2.4724 % ||T1||/||T2|| : 5.0134 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 | | 0.836530 | | 1 1 | 2 2 | 58 | | 0.407686 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.042481 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.045267 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.042481 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.045267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039123 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 : 96.6937 % Double Excitation Contribution (+/-): 1.4062 % / 1.9001 % ||T1||/||T2|| : 5.4079 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 | | 0.537104 | | 2 2 | 2 1 | 114 | | 0.355680 | | 2 2 | 3 1 | 115 | | 0.215892 | | 3 3 | 1 1 | 144 | | 0.537104 | | 3 3 | 2 1 | 145 | | 0.355680 | | 3 3 | 3 1 | 146 | | 0.215892 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009014 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008104 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.013224 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009616 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007844 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008765 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.014319 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014720 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009218 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009712 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010319 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.011184 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007304 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017161 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.018009 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.011757 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.012275 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007397 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017407 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019101 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.011087 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012179 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010353 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011435 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008026 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008555 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011738 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013680 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007504 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008723 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011323 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013153 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007954 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009039 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009014 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008104 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.013224 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009616 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007844 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008765 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014319 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014720 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009218 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009712 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010319 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011184 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007304 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017161 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018009 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011757 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012275 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007397 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017407 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019101 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.011087 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012179 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010353 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011435 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008026 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008555 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011738 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013680 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007504 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008723 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011323 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013153 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007954 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009039 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007307 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026257 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022546 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021973 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014277 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014419 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013500 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007762 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028843 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024566 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.030797 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023643 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010703 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018513 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019013 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015235 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017588 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024566 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020139 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021339 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012734 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008824 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012668 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012133 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.009070 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010566 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.030797 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023643 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021339 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012734 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016591 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007394 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010703 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008824 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018513 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019013 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012668 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012133 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007394 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015235 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017588 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009070 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010566 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007307 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026257 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022546 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021973 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014277 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014419 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013500 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.007273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5510 % Double Excitation Contribution (+/-): 0.9332 % / 2.5158 % ||T1||/||T2|| : 5.2909 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 | | -0.549939 | | 2 2 | 2 1 | 114 | | -0.354414 | | 2 2 | 3 1 | 115 | | -0.198116 | | 3 3 | 1 1 | 144 | | 0.549939 | | 3 3 | 2 1 | 145 | | 0.354414 | | 3 3 | 3 1 | 146 | | 0.198116 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007456 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.009412 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010650 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011188 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.007919 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.008322 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.014370 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.015397 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008871 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.010031 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.010639 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.011418 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.017205 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.018802 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.011327 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.012644 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | 0.007643 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017628 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.019798 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010821 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.012383 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010415 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011879 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007796 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008743 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011926 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.014119 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008807 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011449 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013587 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007763 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009147 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007456 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009412 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010650 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011188 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.007919 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008322 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014370 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.015397 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008871 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.010031 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010639 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011418 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017205 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018802 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011327 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012644 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007643 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017628 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019798 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010821 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012383 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010415 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011879 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007796 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008743 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011926 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.014119 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008807 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011449 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013587 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007763 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009147 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007764 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027522 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023378 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022670 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014753 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014663 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013612 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.030856 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026253 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023164 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.033571 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.011659 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017686 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021273 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.015552 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.018298 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026253 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.021261 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.012235 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022775 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009340 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011164 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014145 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008956 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.010754 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.023164 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.033571 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012235 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022775 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.017040 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007786 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011659 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009340 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017686 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021273 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011164 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014145 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007786 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015552 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.018298 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008956 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010754 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007764 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027522 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023378 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.022670 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014753 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014663 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.007429 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= 0.263296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222555 6.056038 2 0.263305 7.164898 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.026591920210066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1822 % Double Excitation Contribution (+/-): 1.3503 % / 2.4675 % ||T1||/||T2|| : 5.0193 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 | | 0.836565 | | 1 1 | 2 2 | 58 | | 0.407692 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.042405 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.045194 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.042405 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.045194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6998 % Double Excitation Contribution (+/-): 1.4028 % / 1.8974 % ||T1||/||T2|| : 5.4130 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 | | 0.537134 | | 2 2 | 2 1 | 114 | | 0.355670 | | 2 2 | 3 1 | 115 | | 0.215899 | | 3 3 | 1 1 | 144 | | 0.537134 | | 3 3 | 2 1 | 145 | | 0.355670 | | 3 3 | 3 1 | 146 | | 0.215899 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009012 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008083 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.013197 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009600 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007836 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008749 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.014294 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014698 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009203 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009698 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010302 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.011168 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007295 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017139 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017989 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.011743 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.012262 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007389 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017391 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019085 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.011077 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012170 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010346 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011428 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008021 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008550 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011732 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013675 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007501 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008719 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011320 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013150 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007952 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009037 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009012 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008083 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.013197 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009600 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007836 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008749 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014294 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014698 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009203 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009698 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010302 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011168 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007295 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017139 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.017989 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011743 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012262 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007389 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017391 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019085 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.011077 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012170 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010346 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011428 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008021 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008550 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011732 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013675 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007501 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008719 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011320 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013150 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007952 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009037 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007298 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026225 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022533 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021967 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014261 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014410 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013496 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007760 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028780 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024517 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.030748 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023608 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010686 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018497 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.018998 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015230 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017582 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024517 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020103 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021308 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012716 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008812 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012657 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012123 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.009067 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010561 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.030748 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023608 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021308 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012716 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016575 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007390 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010686 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008812 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018497 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.018998 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012657 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012123 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007390 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015230 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017582 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009067 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010561 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007298 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026225 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022533 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021967 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014261 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014410 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013496 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.007267 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222696 6.059870 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222698 6.059917 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.067199251897875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2769 % Double Excitation Contribution (+/-): 1.3071 % / 2.4160 % ||T1||/||T2|| : 5.0852 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 | | 0.836717 | | 1 1 | 2 2 | 58 | | 0.407894 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041541 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044395 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041541 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038591 ******************************************************************************* -------------------------- 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= 0.293410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084153478 5.6712701035 2 0.2849506096 7.7539005195 3 0.2900005484 7.8913163443 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.081481749511852 @@ 2 2 -107.004946487655459 @@ 2 3 -106.999896548860875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3768 % Double Excitation Contribution : 10.6232 % ||T1||/||T2|| : 2.9006 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 | | 0.820389 | | 1 2 | 2 1 | 64 | | 0.385879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.101140 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075015 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.067253 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.091889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.189079 Printed all double excitations greater than 0.065187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2845 % Double Excitation Contribution : 9.7155 % ||T1||/||T2|| : 3.0484 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 | | 0.752339 | | 2 1 | 2 2 | 33 | | 0.494948 | | 2 1 | 3 2 | 34 | | 0.249680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.080919 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079859 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1668 % Double Excitation Contribution : 9.8332 % ||T1||/||T2|| : 3.0281 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 | | 0.242735 | | 1 2 | 3 1 | 65 | | 0.786520 | | 1 2 | 4 1 | 66 | | 0.309965 | | 1 2 | 7 1 | 69 | | -0.298018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.068020 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.083693 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.094381 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.068549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062716 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= 0.290001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208432 5.671732 2 0.284961 7.754193 3 0.290010 7.891569 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.999887254102745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3964 % Double Excitation Contribution : 10.6036 % ||T1||/||T2|| : 2.9036 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 | | 0.820476 | | 1 2 | 2 1 | 64 | | 0.385922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.101016 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.074965 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.067239 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.091748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.189099 Printed all double excitations greater than 0.065126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3004 % Double Excitation Contribution : 9.6996 % ||T1||/||T2|| : 3.0512 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 | | 0.752419 | | 2 1 | 2 2 | 33 | | 0.494968 | | 2 1 | 3 2 | 34 | | 0.249694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.080806 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079746 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190053 Printed all double excitations greater than 0.062288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1830 % Double Excitation Contribution : 9.8170 % ||T1||/||T2|| : 3.0309 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 | | 0.242823 | | 1 2 | 3 1 | 65 | | 0.786574 | | 1 2 | 4 1 | 66 | | 0.309964 | | 1 2 | 7 1 | 69 | | -0.298059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.068004 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.083573 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.094274 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.068509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.189929 Printed all double excitations greater than 0.062664 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= 0.284961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208457 5.672412 2 0.284979 7.754665 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.004918395075421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4248 % Double Excitation Contribution : 10.5752 % ||T1||/||T2|| : 2.9079 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 | | 0.820619 | | 1 2 | 2 1 | 64 | | 0.385971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.100836 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.074898 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.067220 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.091541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.189129 Printed all double excitations greater than 0.065039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3226 % Double Excitation Contribution : 9.6774 % ||T1||/||T2|| : 3.0551 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 | | 0.752529 | | 2 1 | 2 2 | 33 | | 0.495009 | | 2 1 | 3 2 | 34 | | 0.249719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.080652 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079588 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062217 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208813 5.682090 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208812 5.682075 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.081084684331373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8225 % Double Excitation Contribution : 10.1775 % ||T1||/||T2|| : 2.9708 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 | | 0.822302 | | 1 2 | 2 1 | 64 | | 0.386763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098273 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.073909 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.066912 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.088579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.189549 Printed all double excitations greater than 0.063804 ******************************************************************************* -------------------------- 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= 0.289493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071153052 5.6358941452 2 0.2835067646 7.7146114982 3 0.2868514993 7.8056263584 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.082781792096696 @@ 2 2 -107.006390332665163 @@ 2 3 -107.003045597993292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0608 % Double Excitation Contribution (+/-): 1.1871 % / 2.7520 % ||T1||/||T2|| : 4.9382 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 | | 0.840219 | | 1 2 | 2 1 | 64 | | 0.402434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.051005 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.043500 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.046941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4837 % Double Excitation Contribution (+/-): 1.0490 % / 2.4673 % ||T1||/||T2|| : 5.2382 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 | | 0.750466 | | 2 1 | 2 2 | 33 | | 0.504901 | | 2 1 | 3 2 | 34 | | 0.262858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039419 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3854 % Double Excitation Contribution (+/-): 1.1025 % / 2.5121 % ||T1||/||T2|| : 5.1639 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 | | 0.268635 | | 1 2 | 3 1 | 65 | | 0.768973 | | 1 2 | 4 1 | 66 | | 0.323246 | | 1 2 | 7 1 | 69 | | -0.326937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.040950 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.044371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038024 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= 0.286851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207135 5.636429 2 0.283520 7.714965 3 0.286863 7.805952 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.003033612863547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0673 % Double Excitation Contribution (+/-): 1.1850 % / 2.7477 % ||T1||/||T2|| : 4.9424 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 | | 0.840237 | | 1 2 | 2 1 | 64 | | 0.402458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.050953 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.043446 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.046886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4886 % Double Excitation Contribution (+/-): 1.0473 % / 2.4641 % ||T1||/||T2|| : 5.2420 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 | | 0.750489 | | 2 1 | 2 2 | 33 | | 0.504907 | | 2 1 | 3 2 | 34 | | 0.262842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039376 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution (+/-): 1.1007 % / 2.5086 % ||T1||/||T2|| : 5.1678 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 | | 0.268702 | | 1 2 | 3 1 | 65 | | 0.769018 | | 1 2 | 4 1 | 66 | | 0.323252 | | 1 2 | 7 1 | 69 | | -0.326937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.040907 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.044328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037996 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= 0.283520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207151 5.636873 2 0.283531 7.715259 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.006366552767247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0757 % Double Excitation Contribution (+/-): 1.1820 % / 2.7423 % ||T1||/||T2|| : 4.9480 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 | | 0.840286 | | 1 2 | 2 1 | 64 | | 0.402467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.050884 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.043368 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.046812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4952 % Double Excitation Contribution (+/-): 1.0450 % / 2.4598 % ||T1||/||T2|| : 5.2471 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 | | 0.750519 | | 2 1 | 2 2 | 33 | | 0.504926 | | 2 1 | 3 2 | 34 | | 0.262842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039320 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037442 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207449 5.644986 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207453 5.645085 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.082444027293008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2507 % Double Excitation Contribution (+/-): 1.1200 % / 2.6293 % ||T1||/||T2|| : 5.0667 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 | | 0.840726 | | 1 2 | 2 1 | 64 | | 0.402796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049497 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.041696 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038726 ******************************************************************************* -------------------------- 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= 0.293410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084153478 5.6712701035 2 0.2849506096 7.7539005195 3 0.2900005484 7.8913163443 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.081481749511866 @@ 3 2 -107.004946487655459 @@ 3 3 -106.999896548860889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3768 % Double Excitation Contribution : 10.6232 % ||T1||/||T2|| : 2.9006 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 | | 0.820389 | | 1 3 | 2 1 | 80 | | 0.385879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.091889 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.101140 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075015 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.067253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.189079 Printed all double excitations greater than 0.065187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2845 % Double Excitation Contribution : 9.7155 % ||T1||/||T2|| : 3.0484 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 | | 0.752339 | | 3 1 | 2 2 | 33 | | 0.494948 | | 3 1 | 3 2 | 34 | | 0.249680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079859 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.080919 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1668 % Double Excitation Contribution : 9.8332 % ||T1||/||T2|| : 3.0281 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 | | 0.242735 | | 1 3 | 3 1 | 81 | | 0.786520 | | 1 3 | 4 1 | 82 | | 0.309965 | | 1 3 | 7 1 | 85 | | -0.298018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.068020 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.083693 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.094381 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.068549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062716 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= 0.290001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208432 5.671732 2 0.284961 7.754193 3 0.290010 7.891569 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.999887254102774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3964 % Double Excitation Contribution : 10.6036 % ||T1||/||T2|| : 2.9036 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 | | 0.820476 | | 1 3 | 2 1 | 80 | | 0.385922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.091748 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.101016 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.074965 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.067239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.189099 Printed all double excitations greater than 0.065126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3004 % Double Excitation Contribution : 9.6996 % ||T1||/||T2|| : 3.0512 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 | | 0.752419 | | 3 1 | 2 2 | 33 | | 0.494968 | | 3 1 | 3 2 | 34 | | 0.249694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079746 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.080806 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190053 Printed all double excitations greater than 0.062288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1830 % Double Excitation Contribution : 9.8170 % ||T1||/||T2|| : 3.0309 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 | | 0.242823 | | 1 3 | 3 1 | 81 | | 0.786574 | | 1 3 | 4 1 | 82 | | 0.309964 | | 1 3 | 7 1 | 85 | | -0.298059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.068004 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.083573 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.094274 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.068509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.189929 Printed all double excitations greater than 0.062664 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= 0.284961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208457 5.672412 2 0.284979 7.754665 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.004918395075421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4248 % Double Excitation Contribution : 10.5752 % ||T1||/||T2|| : 2.9079 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 | | 0.820619 | | 1 3 | 2 1 | 80 | | 0.385971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.091541 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.100836 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.074898 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.067220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.189129 Printed all double excitations greater than 0.065039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3226 % Double Excitation Contribution : 9.6774 % ||T1||/||T2|| : 3.0551 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 | | 0.752529 | | 3 1 | 2 2 | 33 | | 0.495009 | | 3 1 | 3 2 | 34 | | 0.249719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079588 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.080652 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062217 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208813 5.682090 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208812 5.682075 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.081084684331387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8225 % Double Excitation Contribution : 10.1775 % ||T1||/||T2|| : 2.9708 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 | | 0.822302 | | 1 3 | 2 1 | 80 | | 0.386763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.088579 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098273 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.073909 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.066912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.189549 Printed all double excitations greater than 0.063804 ******************************************************************************* -------------------------- 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= 0.289493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071153052 5.6358941452 2 0.2835067646 7.7146114982 3 0.2868514993 7.8056263584 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.082781792096711 @@ 3 2 -107.006390332665163 @@ 3 3 -107.003045597993321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0608 % Double Excitation Contribution (+/-): 1.1871 % / 2.7520 % ||T1||/||T2|| : 4.9382 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 | | 0.840219 | | 1 3 | 2 1 | 80 | | 0.402434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.046941 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.051005 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.043500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4837 % Double Excitation Contribution (+/-): 1.0490 % / 2.4673 % ||T1||/||T2|| : 5.2382 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 | | 0.750466 | | 3 1 | 2 2 | 33 | | 0.504901 | | 3 1 | 3 2 | 34 | | 0.262858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039681 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3854 % Double Excitation Contribution (+/-): 1.1025 % / 2.5121 % ||T1||/||T2|| : 5.1639 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 | | 0.268635 | | 1 3 | 3 1 | 81 | | 0.768973 | | 1 3 | 4 1 | 82 | | 0.323246 | | 1 3 | 7 1 | 85 | | -0.326937 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.040950 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.044371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038024 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= 0.286851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207135 5.636429 2 0.283520 7.714965 3 0.286863 7.805952 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.003033612863575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0673 % Double Excitation Contribution (+/-): 1.1850 % / 2.7477 % ||T1||/||T2|| : 4.9424 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 | | 0.840237 | | 1 3 | 2 1 | 80 | | 0.402458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.046886 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.050953 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.043446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4886 % Double Excitation Contribution (+/-): 1.0473 % / 2.4641 % ||T1||/||T2|| : 5.2420 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 | | 0.750489 | | 3 1 | 2 2 | 33 | | 0.504907 | | 3 1 | 3 2 | 34 | | 0.262842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039639 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution (+/-): 1.1007 % / 2.5086 % ||T1||/||T2|| : 5.1678 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 | | 0.268702 | | 1 3 | 3 1 | 81 | | 0.769018 | | 1 3 | 4 1 | 82 | | 0.323252 | | 1 3 | 7 1 | 85 | | -0.326937 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.040907 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.044328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037996 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= 0.283520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207151 5.636873 2 0.283531 7.715259 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.006366552767247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0757 % Double Excitation Contribution (+/-): 1.1820 % / 2.7423 % ||T1||/||T2|| : 4.9480 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 | | 0.840286 | | 1 3 | 2 1 | 80 | | 0.402467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.046812 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.050884 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.043368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4952 % Double Excitation Contribution (+/-): 1.0450 % / 2.4598 % ||T1||/||T2|| : 5.2471 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 | | 0.750519 | | 3 1 | 2 2 | 33 | | 0.504926 | | 3 1 | 3 2 | 34 | | 0.262842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039582 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037442 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207449 5.644986 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207453 5.645085 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.082444027293022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2507 % Double Excitation Contribution (+/-): 1.1200 % / 2.6293 % ||T1||/||T2|| : 5.0667 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 | | 0.840726 | | 1 3 | 2 1 | 80 | | 0.402796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045258 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049497 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.041696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038726 ******************************************************************************* -------------------------- 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= 0.346861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679189877 7.2904465118 2 0.2691908377 7.3250553101 3 0.3426792814 9.3247775860 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.021978109572160 @@ 4 2 -107.020706259599095 @@ 4 3 -106.947217815919714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7350 % Double Excitation Contribution : 10.2650 % ||T1||/||T2|| : 2.9567 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 | | 0.536269 | | 2 3 | 2 1 | 65 | | 0.340756 | | 3 2 | 1 1 | 33 | | 0.536269 | | 3 2 | 2 1 | 34 | | 0.340756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.065096 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9033 Printed all single excitations greater than 0.189457 Printed all double excitations greater than 0.064078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8810 % Double Excitation Contribution : 10.1190 % ||T1||/||T2|| : 2.9803 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 | | 0.538736 | | 2 3 | 2 1 | 65 | | 0.339626 | | 3 2 | 1 1 | 33 | | -0.538736 | | 3 2 | 2 1 | 34 | | -0.339625 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.064903 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7391 % Double Excitation Contribution : 10.2609 % ||T1||/||T2|| : 2.9573 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 | | -0.379501 | | 2 3 | 2 1 | 65 | | 0.519966 | | 3 2 | 1 1 | 33 | | -0.379646 | | 3 2 | 2 1 | 34 | | 0.520166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018137 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.014209 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.017910 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.030870 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035155 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.061888 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019785 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018773 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014960 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016925 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013278 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024327 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025397 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047373 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.013399 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033743 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.033742 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046132 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.042918 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.028906 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.033979 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.056445 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018427 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013203 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016537 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.021794 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016705 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025429 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028853 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014255 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020521 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023913 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023320 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043590 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028655 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.027947 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.021584 | | 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.016022 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.029672 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.021935 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.036265 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014867 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.037881 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.023176 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.027052 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026142 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039745 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.034606 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016530 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.021786 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016698 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025419 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028842 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024318 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025387 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047354 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013394 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.033730 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033730 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.021576 | | 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.016016 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.029661 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.021927 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.036251 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014861 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.037867 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.023167 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.027041 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026132 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035142 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.061864 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019777 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046114 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.042901 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014249 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020514 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018130 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.014204 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.017903 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.028895 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016918 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013198 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013273 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023904 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023311 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043573 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028644 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027936 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.033966 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.056423 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018420 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039730 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.034592 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.030858 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018766 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.189461 Printed all double excitations greater than 0.012813 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= 0.342679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267935 7.290891 2 0.269206 7.325465 3 0.342695 9.325199 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.947202339498858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7560 % Double Excitation Contribution : 10.2440 % ||T1||/||T2|| : 2.9600 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 | | 0.536336 | | 2 3 | 2 1 | 65 | | 0.340799 | | 3 2 | 1 1 | 33 | | 0.536336 | | 3 2 | 2 1 | 34 | | 0.340799 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.065002 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.189479 Printed all double excitations greater than 0.064012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9025 % Double Excitation Contribution : 10.0975 % ||T1||/||T2|| : 2.9839 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 | | 0.538821 | | 2 3 | 2 1 | 65 | | 0.339644 | | 3 2 | 1 1 | 33 | | -0.538821 | | 3 2 | 2 1 | 34 | | -0.339644 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.064810 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.189634 Printed all double excitations greater than 0.063553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7621 % Double Excitation Contribution : 10.2379 % ||T1||/||T2|| : 2.9610 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 | | -0.379551 | | 2 3 | 2 1 | 65 | | 0.520028 | | 3 2 | 1 1 | 33 | | -0.379696 | | 3 2 | 2 1 | 34 | | 0.520228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018133 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.014204 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.017909 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.030802 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035098 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.061801 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019758 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018748 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014951 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016902 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013276 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024275 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025334 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047297 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.013372 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033717 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.033733 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046098 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.042908 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.028832 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.033913 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.056349 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018396 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013194 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016481 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.021745 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016668 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025390 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028822 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014243 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020510 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023852 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023251 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043504 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028627 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.027936 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.021531 | | 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.015986 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.029619 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.021896 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.036219 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014848 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.037844 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.023161 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.027040 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026136 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039709 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.034597 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016475 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.021737 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016662 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025380 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028811 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024266 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025324 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047279 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013367 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.033704 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033720 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.021523 | | 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.015980 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.029608 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.021887 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.036205 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014842 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.037829 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.023152 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.027029 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026125 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035085 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.061777 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019751 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046081 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.042892 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014237 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020503 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018126 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.014198 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.017902 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.028821 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016896 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013189 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013270 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023842 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023242 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043487 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028616 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027925 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.033900 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.056327 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018389 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039694 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.034584 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.030790 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018741 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.189486 Printed all double excitations greater than 0.012799 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= 0.269206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268191 7.297857 2 0.269450 7.332118 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= 0.269450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268189 7.297785 2 0.269450 7.332110 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 -107.020447012791465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0981 % Double Excitation Contribution : 9.9019 % ||T1||/||T2|| : 3.0165 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 | | 0.537367 | | 2 3 | 2 1 | 65 | | 0.341316 | | 3 2 | 1 1 | 33 | | 0.537367 | | 3 2 | 2 1 | 34 | | 0.341316 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063476 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9048 Printed all single excitations greater than 0.189840 Printed all double excitations greater than 0.062935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2548 % Double Excitation Contribution : 9.7452 % ||T1||/||T2|| : 3.0433 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 | | 0.539864 | | 2 3 | 2 1 | 65 | | 0.340162 | | 3 2 | 1 1 | 33 | | -0.539864 | | 3 2 | 2 1 | 34 | | -0.340162 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.063236 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062435 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268190 7.297833 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 -107.021706673430700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0981 % Double Excitation Contribution : 9.9019 % ||T1||/||T2|| : 3.0165 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 | | 0.537367 | | 2 3 | 2 1 | 65 | | 0.341316 | | 3 2 | 1 1 | 33 | | 0.537367 | | 3 2 | 2 1 | 34 | | 0.341316 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063476 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9048 Printed all single excitations greater than 0.189840 Printed all double excitations greater than 0.062935 ******************************************************************************* -------------------------- 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= 0.346460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665237610 7.2524804612 2 0.2690882667 7.3222642107 3 0.3424575423 9.3187437587 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.023373336300821 @@ 4 2 -107.020808830615408 @@ 4 3 -106.947439555002560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3947 % Double Excitation Contribution (+/-): 0.9807 % / 2.6245 % ||T1||/||T2|| : 5.1708 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 | | 0.549747 | | 2 3 | 2 1 | 65 | | 0.354050 | | 2 3 | 3 1 | 66 | | 0.197438 | | 3 2 | 1 1 | 33 | | 0.549749 | | 3 2 | 2 1 | 34 | | 0.354048 | | 3 2 | 3 1 | 35 | | 0.197438 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011528 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013669 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010117 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011438 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020343 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009444 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007620 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009456 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016697 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018337 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.033018 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010307 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024432 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022822 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015667 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013724 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009236 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010620 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012694 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.018255 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007881 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.011345 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011790 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008387 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008730 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.015031 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015988 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.011102 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011843 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017757 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.019310 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007852 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018049 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.020201 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010599 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012058 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012069 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014265 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015691 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017139 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024122 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.030039 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009385 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018091 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020996 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015708 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018451 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.009237 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010354 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011639 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012925 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011043 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012595 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007910 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008852 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008878 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007809 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009194 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011386 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013571 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009034 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010787 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011345 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011790 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008387 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008730 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.015031 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015988 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011102 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011843 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017757 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019310 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007852 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018049 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020201 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016697 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018337 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033018 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010307 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024432 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022822 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009237 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010354 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011639 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012925 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011043 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012595 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007910 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008852 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008878 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007809 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009194 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011438 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020343 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015667 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013724 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010599 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012058 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012069 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014265 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011528 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013669 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009236 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024122 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012694 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007881 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015708 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009034 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009456 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015691 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017139 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.030039 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009385 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020996 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018451 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010620 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018255 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013571 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010787 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010117 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009444 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007620 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018091 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.007595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2877 % Double Excitation Contribution (+/-): 1.0163 % / 2.6960 % ||T1||/||T2|| : 5.0929 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 | | 0.557504 | | 2 3 | 2 1 | 65 | | 0.351098 | | 3 2 | 1 1 | 33 | | -0.557503 | | 3 2 | 2 1 | 34 | | -0.351098 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011682 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013853 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010735 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011826 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020615 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009707 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009599 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.017382 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018960 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033854 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010592 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024932 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023220 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015714 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013679 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.009249 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010660 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.013005 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018240 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.011571 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.012016 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008551 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008890 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.015308 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.016268 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.011304 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.012047 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.018054 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.019617 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007970 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018341 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020518 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010744 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012226 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012251 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014478 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015994 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017474 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.025009 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.030594 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009562 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018757 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021336 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.016175 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.018694 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.009228 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.010329 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011608 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012867 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010984 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012518 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007861 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008794 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008810 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007741 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009112 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011717 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013523 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009141 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010644 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011571 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.012016 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008551 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008890 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.015308 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.016268 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011304 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.012047 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.018054 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019617 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007970 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018341 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020518 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.017382 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018960 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033854 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010592 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024932 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023220 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009228 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010329 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011608 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012867 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010984 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012518 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007861 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008794 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008810 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007741 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009112 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011826 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020615 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015714 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013679 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010744 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012226 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012251 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014478 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011682 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013853 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009249 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.025009 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.013005 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.016175 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009141 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009599 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015994 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017474 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.030594 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009562 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021336 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018694 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010660 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018240 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013523 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010644 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010735 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009707 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018757 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.007707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0292 % Double Excitation Contribution (+/-): 1.2466 % / 2.7243 % ||T1||/||T2|| : 4.9177 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 | | -0.398834 | | 2 3 | 2 1 | 65 | | 0.531764 | | 3 2 | 1 1 | 33 | | -0.399289 | | 3 2 | 2 1 | 34 | | 0.532393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007978 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009543 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009161 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016220 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017219 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.031511 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009814 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009535 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008574 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012590 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013850 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025023 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017843 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017725 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023475 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.021960 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015799 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015876 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.025254 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028645 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008913 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008793 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008673 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.011109 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.011456 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008502 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008758 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012496 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013370 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013763 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015167 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009216 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010787 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011957 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.027042 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013394 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022925 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023129 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010242 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014097 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015239 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012682 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014683 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.010605 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011096 | | 2 1 3 1 | 3 6 1 2 | 66 62 | (-) 23756 | 0.008295 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.014171 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.015224 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.010266 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.011290 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.016828 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.018609 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.017187 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019396 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.010371 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.011869 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011670 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013847 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011268 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013383 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017199 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020145 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.015056 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.017707 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008783 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008663 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011097 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011443 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008492 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008748 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012482 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013355 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013747 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015150 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012575 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013835 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024995 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017822 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017705 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.010592 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011083 | | 4 2 1 2 | 8 8 1 1 | 8 120 | (-) 29150 | 0.008286 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.014154 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.015206 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.010254 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.011277 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.016808 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.018587 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.017167 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019373 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.010358 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.011855 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011656 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013830 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011254 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013367 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017198 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.031473 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009802 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023447 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.021934 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009205 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010774 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009532 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009150 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.027010 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015780 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022899 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.025223 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010230 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008564 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012667 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.015038 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011943 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013379 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023103 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015221 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014666 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015857 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028611 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008902 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020121 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.017686 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016201 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009524 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014081 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.007971 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= 0.342458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266546 7.253084 2 0.269113 7.322940 3 0.342486 9.319528 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.947410717888872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4028 % Double Excitation Contribution (+/-): 0.9783 % / 2.6189 % ||T1||/||T2|| : 5.1768 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 | | 0.549759 | | 2 3 | 2 1 | 65 | | 0.354098 | | 2 3 | 3 1 | 66 | | 0.197419 | | 3 2 | 1 1 | 33 | | 0.549761 | | 3 2 | 2 1 | 34 | | 0.354097 | | 3 2 | 3 1 | 35 | | 0.197419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011522 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013663 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010099 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011420 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020318 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009437 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007617 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009452 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016659 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018300 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032970 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010292 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024413 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022812 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015659 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013720 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009218 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010600 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012673 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.018230 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007875 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.011317 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011761 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008368 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008711 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.014999 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015959 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.011081 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011821 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017728 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.019284 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007841 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018026 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.020178 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010588 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012048 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012060 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014256 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015653 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017103 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024071 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029987 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009371 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018070 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020977 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015698 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018441 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.009223 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010339 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011626 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012913 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011034 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012585 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007905 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008846 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008874 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007807 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009191 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011375 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013561 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009030 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010782 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011316 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011761 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008368 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008711 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014999 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015959 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011081 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011821 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017728 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019283 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007841 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018026 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020178 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016659 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018300 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032970 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010292 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024413 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022812 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009223 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010339 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011626 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012913 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011034 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012585 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007905 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008846 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008874 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007807 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009191 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011420 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020318 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015659 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013720 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010588 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012048 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012060 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014256 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011522 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013663 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009218 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024071 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012673 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007875 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015698 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009030 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009452 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015653 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017103 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029987 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009371 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020977 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018441 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010600 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018230 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013561 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010782 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010099 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009437 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007617 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018070 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.007586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2959 % Double Excitation Contribution (+/-): 1.0138 % / 2.6903 % ||T1||/||T2|| : 5.0987 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 | | 0.557541 | | 2 3 | 2 1 | 65 | | 0.351109 | | 3 2 | 1 1 | 33 | | -0.557542 | | 3 2 | 2 1 | 34 | | -0.351109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011676 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013847 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010717 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011808 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020590 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009701 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009595 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.017346 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018925 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033804 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010577 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024913 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023210 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015703 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013674 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.009229 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010641 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012982 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018214 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.011542 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011986 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008531 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008871 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.015279 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.016239 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.011283 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.012027 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.018029 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.019592 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007961 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018320 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020497 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010734 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012215 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012243 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014469 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015955 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017437 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024961 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.030544 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009547 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018736 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021317 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.016165 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.018685 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.009213 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.010314 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011594 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012853 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010974 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012507 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007855 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008788 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008805 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007738 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009109 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011705 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013513 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009136 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010640 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011542 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011986 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008531 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008871 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.015279 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.016239 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011283 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.012027 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.018029 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019592 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007961 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018320 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020497 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.017346 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018925 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033804 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010577 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024913 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023210 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009213 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010314 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011594 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012853 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010974 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012507 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007855 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008788 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008805 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007738 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009109 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011808 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020590 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015703 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013674 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010734 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012215 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012243 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014469 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011676 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013847 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009229 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024961 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012982 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.016165 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009136 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009595 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015955 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017437 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.030544 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009547 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021317 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018685 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010641 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018214 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013513 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010640 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010717 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009701 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018736 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.007698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0390 % Double Excitation Contribution (+/-): 1.2431 % / 2.7178 % ||T1||/||T2|| : 4.9241 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 | | -0.398893 | | 2 3 | 2 1 | 65 | | 0.531773 | | 3 2 | 1 1 | 33 | | -0.399347 | | 3 2 | 2 1 | 34 | | 0.532401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007975 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009539 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009156 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016188 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017186 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.031464 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009799 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009524 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008562 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012559 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013823 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024979 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017829 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017718 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023456 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.021949 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015766 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015843 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.025208 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028598 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008899 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008768 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008649 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.011086 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.011433 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008485 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008741 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012478 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013351 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013746 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015151 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009209 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010780 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011924 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026978 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013364 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022884 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023086 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010224 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014085 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015223 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012676 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014675 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.010580 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011071 | | 2 1 3 1 | 3 6 1 2 | 66 62 | (-) 23756 | 0.008279 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.014146 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.015198 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.010247 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.011272 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.016806 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.018584 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.017169 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019377 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.010361 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.011859 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011661 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013837 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011262 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013377 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017181 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020127 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.015046 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.017697 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008758 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008639 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011073 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011420 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008475 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008731 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012464 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013336 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013731 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015134 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012545 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013808 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024951 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017809 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017698 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.010568 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011058 | | 4 2 1 2 | 8 8 1 1 | 8 120 | (-) 29150 | 0.008269 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.014129 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.015180 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.010235 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.011258 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.016786 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.018562 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.017148 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019354 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.010349 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.011845 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011647 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013820 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011249 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013361 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017165 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.031426 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009787 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023429 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.021923 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009198 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010767 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007966 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009528 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009145 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026947 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015747 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022858 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.025178 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010212 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008552 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012661 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.015029 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011910 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013349 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023059 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015206 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014658 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015824 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028565 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008888 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020104 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.017676 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016169 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009513 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014069 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.007961 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= 0.269113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266737 7.258292 2 0.269344 7.329231 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= 0.269344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266740 7.258364 2 0.269347 7.329303 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.020550149111429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5466 % Double Excitation Contribution (+/-): 0.9345 % / 2.5189 % ||T1||/||T2|| : 5.2874 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 | | 0.550061 | | 2 3 | 2 1 | 65 | | 0.354251 | | 2 3 | 3 1 | 66 | | 0.198037 | | 3 2 | 1 1 | 33 | | 0.550061 | | 3 2 | 2 1 | 34 | | 0.354251 | | 3 2 | 3 1 | 35 | | 0.198037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007460 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011454 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013594 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009719 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011066 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019837 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009303 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007577 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009416 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016007 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017676 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032121 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010014 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024078 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022682 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015462 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013648 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008782 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010206 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012243 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017702 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007737 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010668 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011206 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007930 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008335 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.014388 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015417 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010654 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011433 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017222 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.018821 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007651 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017645 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019815 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010422 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.011887 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011933 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014128 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014896 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016389 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023201 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029040 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009059 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017704 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020608 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015562 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018307 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008873 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010035 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011327 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012646 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010822 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012384 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007796 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008743 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008805 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007761 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009145 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011165 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013345 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008955 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010710 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010668 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011206 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007930 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008335 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014388 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015417 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010654 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011433 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017222 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018821 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007651 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017645 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019815 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016007 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017676 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032120 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010014 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024078 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022682 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008873 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010035 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011327 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012646 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010822 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012384 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007796 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008743 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008805 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007761 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009145 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011066 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019837 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015462 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013648 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010422 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011887 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011933 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014128 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011454 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013594 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008782 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023201 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012243 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007737 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015562 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008955 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007460 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009416 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014896 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016389 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029040 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009059 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020608 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018307 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010206 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017702 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013345 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010710 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009719 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009303 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007577 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017704 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.007433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4419 % Double Excitation Contribution (+/-): 0.9680 % / 2.5901 % ||T1||/||T2|| : 5.2062 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 | | 0.557896 | | 2 3 | 2 1 | 65 | | 0.351293 | | 3 2 | 1 1 | 33 | | -0.557896 | | 3 2 | 2 1 | 34 | | -0.351293 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007588 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011607 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013777 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010422 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011498 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020124 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009586 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009558 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016775 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018339 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.032958 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010304 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024574 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023079 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015508 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013602 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008804 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010260 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012549 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017696 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010874 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011416 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008082 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008484 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.014652 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.015682 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010844 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011629 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.017510 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.019118 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007765 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017930 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020126 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010564 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012051 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012113 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014339 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015196 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016720 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024070 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029589 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009229 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018360 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020941 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.016026 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.018550 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008858 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.010005 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011291 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012583 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010759 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012304 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007743 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008683 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008736 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007690 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009062 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011492 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013297 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009059 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010569 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010874 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011416 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008082 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008484 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014652 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015682 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010844 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011629 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017510 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019118 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007765 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017930 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020126 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016775 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018339 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032958 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010304 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024574 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023079 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008858 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010005 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011291 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012583 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010759 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012304 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007743 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008683 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008736 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007690 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009062 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011498 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020124 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015508 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013602 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010564 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012051 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012113 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014339 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011607 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013777 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008804 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024070 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012549 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.016026 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009059 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007588 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009558 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015196 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016720 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029589 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009229 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020941 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018550 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010260 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017696 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013297 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010569 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010422 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009586 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018360 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.007545 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266748 7.258571 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.023149516790141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5506 % Double Excitation Contribution (+/-): 0.9333 % / 2.5161 % ||T1||/||T2|| : 5.2906 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 | | 0.550072 | | 2 3 | 2 1 | 65 | | 0.354268 | | 2 3 | 3 1 | 66 | | 0.198035 | | 3 2 | 1 1 | 33 | | 0.550072 | | 3 2 | 2 1 | 34 | | 0.354267 | | 3 2 | 3 1 | 35 | | 0.198036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007458 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011452 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013590 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009708 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011056 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019822 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009298 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007576 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009415 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015990 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017659 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032096 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010004 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024064 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022677 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015455 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013645 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008771 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010196 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012230 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017689 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007735 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010653 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011191 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007920 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008324 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.014374 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015402 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010643 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011422 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017210 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.018808 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007645 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017634 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019804 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010417 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.011882 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011929 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014123 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014877 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016370 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023175 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029016 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009050 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017691 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020598 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015557 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018304 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008866 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010026 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011321 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012638 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010816 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012377 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007793 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008740 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008803 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007759 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009143 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011158 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013340 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008951 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010708 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010653 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011191 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007920 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008324 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014374 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015402 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010643 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011422 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017209 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018808 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007645 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017634 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019804 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015990 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017659 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032096 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010004 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024064 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022677 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008866 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010026 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011321 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012638 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010816 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012378 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007793 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008740 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008803 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007759 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009143 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011056 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019822 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015455 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013645 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010417 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011882 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011929 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014123 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011452 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013590 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008771 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023175 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012230 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007735 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015557 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008951 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007458 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009415 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014877 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016370 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029016 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009050 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020598 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018304 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010196 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017689 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013340 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010708 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009708 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009298 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007576 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017691 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.007429 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9736232209 Total MP2 energy: -107.2848310907 Total CC2 energy: -107.2899545547 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1890893 | 5.14538 | 41500.295 | 90.92 | | ^1A1 | 2 | 0.2329681 | 6.33938 | 51130.588 | 91.12 | | ^1A1 | 3 | 0.2358513 | 6.41784 | 51763.382 | 89.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1877457 | 5.10882 | 41205.414 | 96.57 | | ^3A1 | 2 | 0.2301190 | 6.26186 | 50505.281 | 96.83 | | ^3A1 | 3 | 0.2325247 | 6.32732 | 51033.276 | 96.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1717586 | 4.67379 | 37696.659 | 90.68 | | ^1B1 | 2 | 0.2505276 | 6.81720 | 54984.458 | 91.09 | | ^1B1 | 3 | 0.2531096 | 6.88746 | 55551.133 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1714033 | 4.66412 | 37618.674 | 96.51 | | ^3B1 | 2 | 0.2498451 | 6.79863 | 54834.662 | 96.69 | | ^3B1 | 3 | 0.2511291 | 6.83357 | 55116.465 | 96.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1717586 | 4.67379 | 37696.659 | 90.68 | | ^1B2 | 2 | 0.2505276 | 6.81720 | 54984.458 | 91.09 | | ^1B2 | 3 | 0.2531096 | 6.88746 | 55551.133 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1714033 | 4.66412 | 37618.674 | 96.51 | | ^3B2 | 2 | 0.2498451 | 6.79863 | 54834.662 | 96.69 | | ^3B2 | 3 | 0.2511291 | 6.83357 | 55116.465 | 96.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2329682 | 6.33939 | 51130.613 | 90.76 | | ^1A2 | 2 | 0.2341835 | 6.37246 | 51397.345 | 91.02 | | ^1A2 | 3 | 0.2999936 | 8.16324 | 65840.979 | 90.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2325235 | 6.32729 | 51033.014 | 96.70 | | ^3A2 | 2 | 0.2340217 | 6.36806 | 51361.834 | 96.57 | | ^3A2 | 3 | 0.2999902 | 8.16315 | 65840.231 | 96.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1008652972 2 ^1A1 -107.0569864521 3 ^1A1 -107.0541032281 1 ^3A1 -107.1022088729 2 ^3A1 -107.0598355605 3 ^3A1 -107.0574298364 1 ^1B1 -107.1181959363 2 ^1B1 -107.0394269298 3 ^1B1 -107.0368449671 1 ^3B1 -107.1185512626 2 ^3B1 -107.0401094490 3 ^3B1 -107.0388254616 1 ^1B2 -107.1181959363 2 ^1B2 -107.0394269298 3 ^1B2 -107.0368449671 1 ^3B2 -107.1185512626 2 ^3B2 -107.0401094490 3 ^3B2 -107.0388254616 1 ^1A2 -107.0569863364 2 ^1A2 -107.0557710184 3 ^1A2 -106.9899609766 1 ^3A2 -107.0574310332 2 ^3A2 -107.0559328159 3 ^3A2 -106.9899643852 Total SCF energy: -106.9736232209 Total RSTAR energy: -107.2899545547 Total CCSD energy: -107.2784113761 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2312347 | 6.29221 | 50750.140 | 95.03 | | ^1A1 | 2 | 0.2716753 | 7.39266 | 59625.827 | 94.99 | | ^1A1 | 3 | 0.2848135 | 7.75017 | 62509.342 | 94.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2265087 | 6.16362 | 49712.915 | 98.35 | | ^3A1 | 2 | 0.2649945 | 7.21087 | 58159.564 | 98.44 | | ^3A1 | 3 | 0.2693308 | 7.32886 | 59111.270 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2137922 | 5.81758 | 46921.956 | 94.91 | | ^1B1 | 2 | 0.2887597 | 7.85755 | 63375.418 | 95.03 | | ^1B1 | 3 | 0.2934100 | 7.98409 | 64396.053 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2115219 | 5.75580 | 46423.690 | 98.30 | | ^3B1 | 2 | 0.2863686 | 7.79249 | 62850.651 | 98.37 | | ^3B1 | 3 | 0.2894934 | 7.87752 | 63536.454 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2137922 | 5.81758 | 46921.956 | 94.91 | | ^1B2 | 2 | 0.2887597 | 7.85755 | 63375.418 | 95.03 | | ^1B2 | 3 | 0.2934100 | 7.98409 | 64396.053 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2115219 | 5.75580 | 46423.690 | 98.30 | | ^3B2 | 2 | 0.2863686 | 7.79249 | 62850.651 | 98.37 | | ^3B2 | 3 | 0.2894934 | 7.87752 | 63536.454 | 98.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2716753 | 7.39266 | 59625.826 | 94.86 | | ^1A2 | 2 | 0.2728611 | 7.42493 | 59886.097 | 95.06 | | ^1A2 | 3 | 0.3468607 | 9.43856 | 76127.132 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2693305 | 7.32886 | 59111.214 | 98.37 | | ^3A2 | 2 | 0.2725708 | 7.41703 | 59822.369 | 98.31 | | ^3A2 | 3 | 0.3464600 | 9.42766 | 76039.177 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0471767227 2 ^1A1 -107.0067361155 3 ^1A1 -106.9935978570 1 ^3A1 -107.0519026677 2 ^3A1 -107.0134169039 3 ^3A1 -107.0090806117 1 ^1B1 -107.0646192122 2 ^1B1 -106.9896517219 3 ^1B1 -106.9850013675 1 ^3B1 -107.0668894767 2 ^3B1 -106.9920427366 3 ^3B1 -106.9889179882 1 ^1B2 -107.0646192122 2 ^1B2 -106.9896517219 3 ^1B2 -106.9850013675 1 ^3B2 -107.0668894767 2 ^3B2 -106.9920427366 3 ^3B2 -106.9889179882 1 ^1A2 -107.0067361199 2 ^1A2 -107.0055502380 3 ^1A2 -106.9315506380 1 ^3A2 -107.0090808656 2 ^3A2 -107.0058406027 3 ^3A2 -106.9319513883 Total SCF energy: -106.9736232209 Total RSTAR energy: -107.2784113761 Total CC3 energy: -107.2898970973 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2257362 | 6.14259 | 49543.367 | 89.89 | | ^1A1 | 2 | 0.2681909 | 7.29785 | 58861.097 | 90.45 | | ^1A1 | 3 | 0.2768638 | 7.53385 | 60764.579 | 88.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2226978 | 6.05992 | 48876.527 | 96.28 | | ^3A1 | 2 | 0.2633052 | 7.16490 | 57788.806 | 96.70 | | ^3A1 | 3 | 0.2667502 | 7.25864 | 58544.890 | 96.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2088124 | 5.68207 | 45829.027 | 89.82 | | ^1B1 | 2 | 0.2849787 | 7.75466 | 62545.595 | 90.32 | | ^1B1 | 3 | 0.2900098 | 7.89157 | 63649.803 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2074531 | 5.64509 | 45530.686 | 96.25 | | ^3B1 | 2 | 0.2835305 | 7.71526 | 62227.761 | 96.50 | | ^3B1 | 3 | 0.2868635 | 7.80595 | 62959.257 | 96.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2088124 | 5.68207 | 45829.027 | 89.82 | | ^1B2 | 2 | 0.2849787 | 7.75466 | 62545.595 | 90.32 | | ^1B2 | 3 | 0.2900098 | 7.89157 | 63649.803 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2074531 | 5.64509 | 45530.686 | 96.25 | | ^3B2 | 2 | 0.2835305 | 7.71526 | 62227.761 | 96.50 | | ^3B2 | 3 | 0.2868635 | 7.80595 | 62959.257 | 96.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2681904 | 7.29783 | 58860.994 | 90.10 | | ^1A2 | 2 | 0.2694501 | 7.33211 | 59137.457 | 90.25 | | ^1A2 | 3 | 0.3426948 | 9.32520 | 75212.805 | 89.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2667476 | 7.25857 | 58544.326 | 96.55 | | ^3A2 | 2 | 0.2693469 | 7.32930 | 59114.822 | 96.44 | | ^3A2 | 3 | 0.3424864 | 9.31953 | 75167.071 | 96.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0641609071 2 ^1A1 -107.0217062032 3 ^1A1 -107.0130333015 1 ^3A1 -107.0671992519 2 ^3A1 -107.0265919202 3 ^3A1 -107.0231469468 1 ^1B1 -107.0810846843 2 ^1B1 -107.0049183951 3 ^1B1 -106.9998872541 1 ^3B1 -107.0824440273 2 ^3B1 -107.0063665528 3 ^3B1 -107.0030336129 1 ^1B2 -107.0810846843 2 ^1B2 -107.0049183951 3 ^1B2 -106.9998872541 1 ^3B2 -107.0824440273 2 ^3B2 -107.0063665528 3 ^3B2 -107.0030336129 1 ^1A2 -107.0217066734 2 ^1A2 -107.0204470128 3 ^1A2 -106.9472023395 1 ^3A2 -107.0231495168 2 ^3A2 -107.0205501491 3 ^3A2 -106.9474107179 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25913.141 6536.558 Date and time (Linux) : Wed Jan 22 23:54:47 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 12 minutes 0 seconds Total wall time used in DALTON: 1 hour 48 minutes 59 seconds Date and time (Linux) : Wed Jan 22 23:54:47 2020 Host name : nazare074.cluster