************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:40:54 2020 Host name : nazare082.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 0.59333316 Isotope 1 3 : 0.00000000 0.00000000 -1.60666684 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6066668363 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.944495 0.000000 1.000000 0.000000 IC 6.944495 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72774.05 MHz ( 2.427481 cm-1) @ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634 Time used in DERHAM is 0.12 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 4.59 seconds Total CPU time used in HERMIT: 4.91 seconds Total wall time used in HERMIT: 1.25 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 -26.383339 -2.600237 -1.544705 -0.675760 -0.180168 -0.104991 Huckel EWMO eigenvalues for symmetry : 2 -0.740306 -0.119694 Huckel EWMO eigenvalues for symmetry : 3 -0.740306 -0.119694 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:40:55 2020 Host name : nazare082.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 1.23 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -106.744228910 2.03D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.967692 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.866559071 7.59D-01 -1.22D-01 4 1 1 0 Virial theorem: -V/T = 2.002620 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.887221439 1.77D-01 -2.07D-02 4 1 1 0 Virial theorem: -V/T = 1.989758 @ MULPOP Li 0.57; F -0.57; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.889623986 3.53D-02 -2.40D-03 4 1 1 0 Virial theorem: -V/T = 1.992076 @ MULPOP Li 0.54; F -0.54; ----------------------------------------------------------------------------- @ 5 -106.889885885 8.35D-03 -2.62D-04 4 1 1 0 Virial theorem: -V/T = 1.991986 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 6 -106.889902789 1.79D-03 -1.69D-05 4 1 1 0 Virial theorem: -V/T = 1.992003 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 7 -106.889903526 3.01D-04 -7.37D-07 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 8 -106.889903537 3.69D-05 -1.18D-08 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 9 -106.889903538 6.22D-06 -2.13D-10 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 10 -106.889903538 1.32D-06 -5.29D-12 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 11 -106.889903538 3.62D-07 -1.99D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.889903537597 3.62D-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 -26.12522453 -2.39843936 -1.41358833 -0.53303719 0.00271857 0.04743330 0.06274919 0.13729061 0.17261832 0.18953465 0.21820456 0.35019740 0.43790691 0.44541057 0.46887752 0.50906913 0.60573942 0.73892828 0.85416389 0.94986162 1.00857384 1.06209204 1.21405241 1.26125371 2 B1 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173 0.46343958 0.49793397 0.57924864 0.68789786 0.95144903 1.11523436 1.25931681 1.36958181 1.37396323 1.47642883 1.58086913 1.95779538 2.57448609 3.19187949 4.37123713 4.79231397 3 B2 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173 0.46343958 0.49793397 0.57924864 0.68789786 0.95144903 1.11523436 1.25931681 1.36958181 1.37396323 1.47642883 1.58086913 1.95779538 2.57448609 3.19187949 4.37123713 4.79231397 4 A2 0.17261832 0.46887752 0.50906913 1.00857384 1.21405241 1.26125371 1.33473301 1.99937433 2.38334832 4.84636723 5.93943566 12.07424638 12.08493594 15.22936038 15.55189779 31.88227775 E(LUMO) : 0.00271857 au (symmetry 1) - E(HOMO) : -0.53184538 au (symmetry 2) ------------------------------------------ gap : 0.53456395 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.624 1.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.889903537597 @ Nuclear repulsion: 12.272727272727 @ Electronic energy: -119.162630810325 @ Final gradient norm: 0.000000362342 Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0001 0.9845 0.1419 -0.0472 -0.0050 -0.0385 0.0453 2 Li :s 0.0002 0.0257 -0.1214 0.2252 -0.0998 -0.0799 -0.0574 3 Li :s 0.0005 0.0223 -0.0813 0.0570 -11.2732 -13.1894 36.3857 4 Li :s 0.0009 -0.0666 0.0271 -0.0372 19.7917 26.3026 -63.2349 5 Li :s -0.0000 0.0026 -0.0013 0.0020 -2.8448 -2.9521 6.1620 6 Li :pz -0.0000 -0.0087 -0.0722 0.1487 0.0206 -0.0084 0.0282 7 Li :pz 0.0008 -0.0794 0.0950 -0.0503 -0.1588 2.0077 1.0187 8 Li :pz 0.0000 -0.0016 0.0001 -0.0245 -0.0512 1.0483 1.0448 9 Li :pz 0.0000 0.0002 0.0000 0.0020 0.4852 -1.3641 -0.7124 10 Li :dxx 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847 11 Li :dyy 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847 12 Li :dzz 0.0000 -0.0081 -0.0109 0.0166 -0.0358 0.3998 0.1155 13 Li :dxx -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480 14 Li :dyy -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480 15 Li :dzz -0.0000 0.0005 0.0158 0.0089 0.0288 -0.9477 -0.0033 16 Li :dxx -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114 17 Li :dyy -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114 18 Li :dzz -0.0001 0.0097 -0.0054 -0.0129 -2.1945 -2.8101 6.8983 19 Li :fxxz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554 20 Li :fyyz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554 21 Li :fzzz -0.0000 0.0031 -0.0138 0.0133 -0.0041 0.0087 0.0176 22 Li :fxxz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253 23 Li :fyyz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253 24 Li :fzzz -0.0000 0.0063 -0.0084 0.0031 0.0332 -0.2433 -0.1392 25 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135 26 Li :g500 0.0000 0.0007 -0.0001 -0.0012 0.0147 -0.0110 -0.0269 27 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016 28 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135 29 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016 30 Li :g500 0.0000 -0.0004 -0.0020 -0.0003 -0.0101 0.0855 0.0264 31 F :s 1.0018 -0.0022 0.0080 0.0018 -0.0008 0.0010 0.0019 32 F :s 0.0077 0.1148 -0.9388 -0.0301 0.0207 0.0387 0.0350 33 F :s 0.0003 -0.0036 0.0019 -0.0230 0.0111 -0.0162 -0.0233 34 F :s -0.0025 0.0002 -0.0002 0.0095 0.0186 0.0045 -0.0221 35 F :s -0.0047 0.0331 0.0270 -0.0389 0.1074 -1.5303 -0.6960 36 F :pz -0.0006 -0.0671 0.0411 -0.9710 0.0093 0.0365 0.0120 37 F :pz 0.0002 0.0023 -0.0038 -0.0086 0.0112 -0.0990 -0.0494 38 F :pz 0.0001 -0.0077 0.0118 0.0796 -0.0499 0.4211 0.2096 39 F :pz 0.0004 -0.0000 -0.0057 -0.0386 -0.0296 0.3937 0.2056 46 F :dxx 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221 47 F :dyy 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221 48 F :dzz 0.0003 0.0042 -0.0108 -0.0036 0.0125 -0.0345 -0.0276 52 F :fxxz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187 53 F :fyyz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187 54 F :fzzz 0.0000 -0.0004 0.0010 -0.0110 0.0042 -0.0363 -0.0181 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0524 -0.0000 0.0556 -0.0298 -0.1049 -0.0385 -0.2533 2 Li :s -0.0891 -0.0000 0.2545 0.0545 -0.0693 0.1356 -0.5247 3 Li :s -24.6512 -0.0000 61.6134 10.1757 -40.5890 -46.8022 40.2873 4 Li :s 50.4954 -0.0000-102.3923 -14.1513 87.6164 82.2011 -44.8721 5 Li :s -3.6306 -0.0000 6.5900 0.7933 -4.2974 -3.8604 2.2715 6 Li :pz -0.0059 -0.0000 -0.0537 -0.0160 -0.0736 -0.0308 0.0343 7 Li :pz 4.9945 -0.0000 1.9600 2.4228 11.5325 -0.1097 16.6971 8 Li :pz 2.1973 -0.0000 0.7685 2.5076 2.4100 -1.0872 1.6695 9 Li :pz -0.9963 0.0000 -0.2753 -0.8648 -0.6437 0.3040 -0.3962 10 Li :dxx 0.1067 0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599 11 Li :dyy 0.1067 -0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599 12 Li :dzz 0.4903 -0.0000 0.0713 1.0437 1.1546 0.1537 2.6102 13 Li :dxx -1.3848 -1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482 14 Li :dyy -1.3848 1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482 15 Li :dzz -0.3860 0.0000 0.6287 -2.9894 -0.7523 -1.3581 -5.7889 16 Li :dxx -5.5680 0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714 17 Li :dyy -5.5680 -0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714 18 Li :dzz -6.4229 0.0000 11.4626 2.5429 -11.4921 -9.8345 5.6386 19 Li :fxxz -0.2485 0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557 20 Li :fyyz -0.2485 -0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557 21 Li :fzzz -0.0016 -0.0000 0.0187 0.0518 0.0199 -0.0089 0.1270 22 Li :fxxz -0.5629 -0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632 23 Li :fyyz -0.5629 0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632 24 Li :fzzz -0.5402 0.0000 -0.2439 -0.5550 -1.2470 0.4575 -1.2123 25 Li :g500 0.0479 0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269 26 Li :g500 0.0959 0.0000 0.0620 -0.1744 0.0704 -0.3056 0.0538 27 Li :g500 0.0746 0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834 28 Li :g500 0.0479 -0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269 29 Li :g500 0.0746 -0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834 30 Li :g500 0.0617 -0.0000 0.0028 0.2518 0.1602 0.1324 0.6906 31 F :s -0.0060 -0.0000 -0.0021 0.0158 -0.0126 -0.0203 -0.0338 32 F :s -0.0954 -0.0000 -0.0199 -0.0385 0.0902 -0.1463 -0.0932 33 F :s 0.0607 -0.0000 0.0275 -0.2307 0.1584 0.2746 0.4580 34 F :s 0.1942 0.0000 0.1062 -0.4727 0.5758 0.7048 1.5928 35 F :s -4.6520 0.0000 -2.1724 -0.3279 -11.0989 -3.1114 -19.3015 36 F :pz 0.0317 0.0000 0.0580 -0.0953 0.0239 0.0200 -0.0726 37 F :pz -0.2100 -0.0000 -0.0634 -0.2547 -0.4327 0.2014 -0.2679 38 F :pz 0.8710 0.0000 0.2625 1.1016 1.8057 -0.8260 1.1730 39 F :pz 1.0357 -0.0000 0.4939 0.3427 2.5208 0.0561 3.6625 40 F :dxx 0.0015 0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121 41 F :dyy 0.0015 -0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121 42 F :dzz 0.0026 -0.0000 0.0005 -0.0063 0.0072 0.0061 0.0137 43 F :dxx 0.0061 0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335 44 F :dyy 0.0061 -0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335 45 F :dzz 0.0012 -0.0000 0.0009 -0.0170 0.0053 0.0226 0.0356 46 F :dxx 0.0948 0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982 47 F :dyy 0.0948 -0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982 48 F :dzz 0.0138 0.0000 0.0185 -0.2803 0.0816 0.3597 0.5277 52 F :fxxz -0.0753 -0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048 53 F :fyyz -0.0753 0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048 54 F :fzzz -0.0726 -0.0000 -0.0206 -0.0974 -0.1516 0.0700 -0.0982 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000 2 Li :px -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000 3 Li :px -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000 4 Li :px 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000 5 Li :dxz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000 6 Li :dxz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000 7 Li :dxz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 -0.0000 8 Li :fxxx -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837 9 Li :fxyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510 10 Li :fxzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 0.0000 11 Li :fxxx -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641 12 Li :fxyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923 13 Li :fxzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 0.0000 14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063 15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190 16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 -0.0000 17 F :px -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000 18 F :px 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 -0.0000 19 F :px 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000 20 F :px -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000 23 F :dxz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 -0.0000 27 F :fxxx -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012 28 F :fxyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035 29 F :fxzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0526 -0.3268 0.0149 -0.1071 2 Li :px -1.4245 -0.9364 -4.1682 2.9086 3 Li :px 1.1041 -2.0361 0.2019 -0.1538 4 Li :px -0.2965 0.5493 -0.0479 0.0349 5 Li :dxz 1.8991 0.6997 -1.7618 -2.0100 6 Li :dxz -8.8826 -3.6274 3.1940 10.3371 7 Li :dxz 1.4003 0.4499 -0.7704 -0.9979 8 Li :fxxx 0.0000 -0.1588 0.1160 -0.2180 9 Li :fxyy 0.0000 -0.1588 0.1160 -0.2180 10 Li :fxzz 0.2382 -0.1954 -0.2875 0.6651 11 Li :fxxx 0.0239 0.5563 0.3193 -0.1270 12 Li :fxyy 0.0239 0.5563 0.3193 -0.1270 13 Li :fxzz -0.8838 0.1755 -0.6376 0.0610 14 Li :g500 0.6196 0.2633 -0.5229 -0.8367 15 Li :g500 0.6196 0.2633 -0.5229 -0.8367 16 Li :g500 0.6082 0.2232 -0.6516 -0.7830 17 F :px 0.2865 0.1803 -0.1469 0.3502 18 F :px 0.3846 0.0605 0.5502 -0.4037 19 F :px -1.6406 -0.2547 -2.4612 1.8775 20 F :px 1.8541 1.2131 5.6083 -3.7906 22 F :dxz 0.0009 0.0022 -0.0040 0.0294 23 F :dxz 0.0220 -0.0375 -0.1657 0.3116 26 F :fxzz 0.0053 0.0013 0.0105 -0.0064 27 F :fxxx 0.1633 0.0280 0.2487 -0.1902 28 F :fxyy 0.1633 0.0280 0.2487 -0.1902 29 F :fxzz 0.1645 0.0225 0.2455 -0.2076 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000 2 Li :py -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000 3 Li :py -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000 4 Li :py 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000 5 Li :dyz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000 6 Li :dyz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000 7 Li :dyz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 0.0000 8 Li :fxxy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510 9 Li :fyyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837 10 Li :fyzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 -0.0000 11 Li :fxxy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923 12 Li :fyyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641 13 Li :fyzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 -0.0000 14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190 15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063 16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 0.0000 17 F :py -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000 18 F :py 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 0.0000 19 F :py 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000 20 F :py -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000 23 F :dyz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 0.0000 27 F :fxxy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035 28 F :fyyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012 29 F :fyzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0526 -0.3268 0.0149 -0.1071 2 Li :py -1.4245 -0.9364 -4.1682 2.9086 3 Li :py 1.1041 -2.0361 0.2019 -0.1538 4 Li :py -0.2965 0.5493 -0.0479 0.0349 5 Li :dyz 1.8991 0.6997 -1.7618 -2.0100 6 Li :dyz -8.8826 -3.6274 3.1940 10.3371 7 Li :dyz 1.4003 0.4499 -0.7704 -0.9979 8 Li :fxxy 0.0000 -0.1588 0.1160 -0.2180 9 Li :fyyy 0.0000 -0.1588 0.1160 -0.2180 10 Li :fyzz 0.2382 -0.1954 -0.2875 0.6651 11 Li :fxxy 0.0239 0.5563 0.3193 -0.1270 12 Li :fyyy 0.0239 0.5563 0.3193 -0.1270 13 Li :fyzz -0.8838 0.1755 -0.6376 0.0610 14 Li :g500 0.6196 0.2633 -0.5229 -0.8367 15 Li :g500 0.6196 0.2633 -0.5229 -0.8367 16 Li :g500 0.6082 0.2232 -0.6516 -0.7830 17 F :py 0.2865 0.1803 -0.1469 0.3502 18 F :py 0.3846 0.0605 0.5502 -0.4037 19 F :py -1.6406 -0.2547 -2.4612 1.8775 20 F :py 1.8541 1.2131 5.6083 -3.7906 22 F :dyz 0.0009 0.0022 -0.0040 0.0294 23 F :dyz 0.0220 -0.0375 -0.1657 0.3116 26 F :fyzz 0.0053 0.0013 0.0105 -0.0064 27 F :fxxy 0.1633 0.0280 0.2487 -0.1902 28 F :fyyy 0.1633 0.0280 0.2487 -0.1902 29 F :fyzz 0.1645 0.0225 0.2455 -0.2076 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8311 -1.7000 0.8341 -3.0780 -0.0876 -0.0000 0.1262 2 Li :dxy -3.7314 7.8564 -3.8462 11.5034 0.5987 0.0000 -0.3289 3 Li :dxy 1.8325 -1.6440 0.7499 -1.4339 -0.0732 -0.0000 0.0350 4 Li :fxyz 0.0267 0.1831 0.4010 0.0776 0.2803 -0.0000 1.5910 5 Li :fxyz -0.0741 -0.6041 -1.1491 -0.0318 -0.0968 0.0000 -1.0321 6 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 -0.2887 0.0407 7 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 0.2887 0.0407 8 Li :g500 0.2851 -0.5773 0.3277 -1.1103 0.6503 -0.0000 -0.0387 9 F :dxy 0.0005 0.0011 -0.0004 -0.0032 0.0133 -0.0000 0.0087 10 F :dxy 0.0003 -0.0010 -0.0111 -0.0043 -0.0144 -0.0000 0.0058 11 F :dxy 0.0001 -0.0092 -0.0645 -0.0080 -0.2192 0.0000 -0.0006 13 F :fxyz -0.0000 0.0081 0.0156 0.0073 0.0358 -0.0000 0.0279 Orbital 8 9 10 1 Li :dxy -0.8480 -0.4988 0.1781 2 Li :dxy 9.8792 -0.0465 0.8144 3 Li :dxy -0.9516 0.0159 -0.0672 4 Li :fxyz -0.1099 -1.0101 0.3429 5 Li :fxyz 0.0330 0.2759 -0.2231 6 Li :g500 -1.0865 0.0664 -0.1063 7 Li :g500 -1.0865 0.0664 -0.1063 8 Li :g500 -1.1360 -0.4288 -0.0786 9 F :dxy 0.0014 -0.0042 -0.0397 10 F :dxy 0.0173 0.1668 -0.0225 11 F :dxy 0.1371 1.6173 -0.0413 12 F :fxyz -0.0025 0.0012 -0.0917 13 F :fxyz 0.0013 0.0044 1.0616 14 F :g500 -0.0025 -0.0332 -0.0263 15 F :g500 -0.0025 -0.0332 -0.0263 16 F :g500 -0.0029 -0.0319 -0.0291 Total CPU time used in SIRIUS : 2.73 seconds Total wall time used in SIRIUS : 1.04 seconds Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.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 -26.1252 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.3984 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 : -107.1876858640859069 Iter. 1: Coupled cluster CC2 energy : -107.1875856580476665 Iter. 2: Coupled cluster CC2 energy : -107.1901208087567312 Iter. 3: Coupled cluster CC2 energy : -107.1908559078766388 Iter. 4: Coupled cluster CC2 energy : -107.1907371169905048 Iter. 5: Coupled cluster CC2 energy : -107.1907284313545858 Iter. 6: Coupled cluster CC2 energy : -107.1907437432506356 Iter. 7: Coupled cluster CC2 energy : -107.1907454486243552 Iter. 8: Coupled cluster CC2 energy : -107.1907443104840922 Iter. 9: Coupled cluster CC2 energy : -107.1907443429644502 Iter. 10: Coupled cluster CC2 energy : -107.1907443259068629 Iter. 11: Coupled cluster CC2 energy : -107.1907443177673827 CC2 energy converged to within 0.10D-07 is -107.190744317767 Final 2-norm of the CC vector function: 4.00286453D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8899035376 Total MP2 energy: -107.1876858641 Total CC2 energy: -107.1907443178 +--------------------------------------------+ ! 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 0.2470910592 6.7236897468 2 0.3260154000 8.8713303070 3 0.3457571807 9.4085314872 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.943653258565675 @@ 1 2 -106.864728917795361 @@ 1 3 -106.844987137075520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7649 % Double Excitation Contribution : 7.2351 % ||T1||/||T2|| : 3.5807 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 | | 0.775157 | | 1 1 | 3 2 | 59 | | 0.480460 | | 1 1 | 6 2 | 62 | | -0.193188 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.055680 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.054726 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.055680 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.054726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6149 % Double Excitation Contribution : 7.3851 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.842577 | | 1 1 | 4 2 | 60 | | 0.337429 | | 1 1 | 7 2 | 63 | | 0.197356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063383 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056964 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.056821 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.054815 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.063450 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.056821 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.054815 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.063450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2641 % Double Excitation Contribution : 6.7359 % ||T1||/||T2|| : 3.7210 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 | | 0.576783 | | 2 2 | 2 1 | 114 | | -0.324752 | | 3 3 | 1 1 | 144 | | -0.576783 | | 3 3 | 2 1 | 145 | | 0.324752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.052184 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.052184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051907 -------------------------- 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 0.2463506617 6.7035425063 2 0.3237657917 8.8101153525 3 0.3396470875 9.2422673948 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944393656053606 @@ 1 2 -106.866978526048456 @@ 1 3 -106.851097230227879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1336 % Double Excitation Contribution (+/-): 1.0320 % / 1.8344 % ||T1||/||T2|| : 5.8213 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 | | 0.787906 | | 1 1 | 3 2 | 59 | | 0.491244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007292 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009468 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.006971 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.007357 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.006953 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009689 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.006829 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011742 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007188 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.010727 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007311 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007030 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009138 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024295 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.011101 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025368 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020409 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.011747 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.015085 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007406 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006893 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.008231 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.007971 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.011307 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013442 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.014854 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012263 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009570 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012098 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014138 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021143 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024697 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.022248 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.024521 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024880 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028325 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025225 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.027780 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014401 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.015800 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.006907 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.006916 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016290 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017436 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009890 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010580 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.010386 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011808 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.007441 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007166 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007054 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007964 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008126 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.011889 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014801 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012301 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013778 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015020 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017786 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014435 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016029 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009542 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010540 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009903 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010589 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007237 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007451 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012098 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014138 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021143 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024697 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.022248 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.024521 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024880 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028325 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025225 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.027780 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014401 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.015800 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.006907 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.006916 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016290 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017436 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009890 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010580 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.010386 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011808 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.007441 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007166 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007054 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007964 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008126 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.011889 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014801 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012301 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013778 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015020 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017786 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014435 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016029 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009542 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010540 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009903 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010589 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007237 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.197113 Printed all double excitations greater than 0.006772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0956 % Double Excitation Contribution (+/-): 1.0717 % / 1.8327 % ||T1||/||T2|| : 5.7819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.844233 | | 1 1 | 4 2 | 60 | | 0.351262 | | 1 1 | 7 2 | 63 | | 0.232145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007703 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.010077 | | 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | -0.007591 | | 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | 0.007670 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | 0.007511 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010325 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.007741 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.012467 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.011706 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.007983 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007275 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009228 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.027188 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.013907 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.028338 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.022344 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.015174 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.015119 | | 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | 0.007510 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007857 | | 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | 0.007516 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007378 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.012791 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.009713 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.010675 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.008603 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.013928 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.014897 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.023114 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.024898 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.025446 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.028255 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.025006 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027359 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.028776 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031697 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.012889 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.014233 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.009546 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009404 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.017423 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.018740 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.010484 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.011277 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.010877 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.012513 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.008603 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.008208 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.007317 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.008370 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.008823 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009753 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007914 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.010291 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.010222 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.011134 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010456 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.012099 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007331 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007459 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.013928 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.014897 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.023114 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.024898 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.025446 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.028255 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.025006 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027359 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.028776 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031697 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.012889 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.014233 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.009546 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009404 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.017423 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.018740 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.010484 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.011277 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.010877 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.012513 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.008603 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.008208 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.007317 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.008370 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008823 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.009753 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007914 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.010291 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.010222 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.011134 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010456 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.012099 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007331 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.006817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7355 % Double Excitation Contribution (+/-): 0.8773 % / 1.3873 % ||T1||/||T2|| : 6.5696 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 | | 0.556024 | | 2 2 | 2 1 | 114 | | -0.354744 | | 3 3 | 1 1 | 144 | | 0.556024 | | 3 3 | 2 1 | 145 | | -0.354744 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | (-) 6336 | 0.006183 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (+) 6342 | 0.006533 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.007523 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006121 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.006280 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.014281 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.015697 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007407 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.008290 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.006919 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.007280 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.013830 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.014655 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007871 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008186 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011273 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011922 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006593 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006889 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.007536 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.008172 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.007519 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007890 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (+) 6414 | 0.006914 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.007331 | | 3 1 3 1 | 1 8 1 1 | 144 8 | (-) 10304 | 0.006183 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (+) 10310 | 0.006533 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.007523 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006121 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.006280 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.014281 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.015697 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007407 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.008290 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006919 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.007280 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.013830 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.014655 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007871 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008186 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011273 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011922 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006593 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006889 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.007536 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.008172 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | -0.007519 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.007890 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (+) 10382 | 0.006914 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.007331 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012691 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018182 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.019393 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021877 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011009 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007346 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013437 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007916 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007850 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006595 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007593 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009993 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012377 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007227 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008305 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018128 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020040 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.011006 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.017714 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015802 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017615 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.016738 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017583 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019069 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008598 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.009432 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006253 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010460 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011710 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (+) 12203 | -0.006217 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006961 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006447 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007117 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020040 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.011006 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017407 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011058 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006580 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012362 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008583 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009585 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010668 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006205 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007187 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017714 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015802 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011058 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006580 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.006492 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017615 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016738 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012362 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008583 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006211 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017583 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019069 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009585 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010668 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008598 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.009432 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006205 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006253 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010460 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011710 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007187 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (+) 10421 | -0.006217 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.006961 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006447 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007117 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012691 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018182 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.019393 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021877 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.011009 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007346 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013437 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007916 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007850 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006595 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007593 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009993 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012377 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007227 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.006019 ******************************************************************************* -------------------------- 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 0.2770331138 7.5384544977 2 0.3172798137 8.6336229127 3 0.3559017657 9.6845796873 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.913711203996343 @@ 2 2 -106.873464504065609 @@ 2 3 -106.834842552072246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0337 % Double Excitation Contribution : 6.9663 % ||T1||/||T2|| : 3.6544 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 | | 0.776072 | | 1 2 | 3 1 | 65 | | 0.477736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.056705 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.054236 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063171 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.058767 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.053394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6950 % Double Excitation Contribution : 7.3050 % ||T1||/||T2|| : 3.5622 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 | | 0.819983 | | 2 1 | 2 2 | 33 | | -0.449231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.055428 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057245 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061102 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.054321 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056334 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060524 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.055429 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.054650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0460 % Double Excitation Contribution : 6.9540 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.838347 | | 1 2 | 4 1 | 66 | | -0.347016 | | 1 2 | 7 1 | 69 | | -0.199650 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.055337 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.064466 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.059803 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.067979 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.054829 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.059386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052741 ******************************************************************************* -------------------------- 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 0.2759087495 7.5078589896 2 0.3162299008 8.6050533287 3 0.3541925844 9.6380704973 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.914835568266668 @@ 2 2 -106.874514416992710 @@ 2 3 -106.836551733410431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5540 % Double Excitation Contribution (+/-): 0.7631 % / 1.6829 % ||T1||/||T2|| : 6.3153 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 | | 0.785828 | | 1 2 | 3 1 | 65 | | 0.487948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020428 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.016997 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010277 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.011830 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.010106 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014683 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025404 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026675 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.029521 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029440 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016832 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009398 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018682 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011034 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.010978 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006585 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011299 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.006722 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006745 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006262 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.007796 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.011426 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.014144 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.011726 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.013108 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.014376 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016915 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013582 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014824 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009044 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.009976 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009208 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009900 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.006908 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007158 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.009260 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.015841 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.009449 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009390 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.011294 | | 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007258 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.008158 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008852 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010797 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.008626 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.007029 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008956 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011785 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013693 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020491 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023735 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021455 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.023561 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023892 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.026961 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.023949 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.025919 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013594 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014863 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (+) 10940 | 0.007071 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007902 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.015209 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.016358 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.009127 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009742 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.009554 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009979 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.007288 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007825 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.006547 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.011539 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.011964 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010233 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007589 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006481 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018606 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010066 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007734 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008629 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018962 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.010995 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006376 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020834 | | 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.006471 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009162 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.007937 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.014282 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.014776 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.017689 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.016844 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.010978 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.006742 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | -0.009536 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.006256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1413 % Double Excitation Contribution (+/-): 1.0059 % / 1.8528 % ||T1||/||T2|| : 5.8293 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 | | 0.830206 | | 2 1 | 2 2 | 33 | | -0.468049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007596 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007889 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010287 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007489 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009986 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012321 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007348 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011417 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007610 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014398 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016894 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025560 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023653 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027582 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.024943 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028621 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.028480 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030811 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.014004 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.015125 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.008301 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008140 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017570 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018458 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.010616 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011136 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.011088 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.012406 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.008227 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007748 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007446 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008294 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013997 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015319 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023526 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025746 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025252 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027440 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.026017 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028477 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027984 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030587 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013853 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.015140 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008321 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008195 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017194 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018417 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.010372 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011119 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.010818 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.012387 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008103 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007759 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007281 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008293 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013284 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013991 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011333 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008568 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012929 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009087 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012953 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011856 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016000 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014482 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015289 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.008475 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009007 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009731 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009784 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007769 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.009167 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009718 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.027993 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.006833 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012875 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.027650 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.021750 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013772 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.015334 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.007621 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007521 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.008002 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007756 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007527 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012029 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013396 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011906 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013079 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.014268 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015669 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.013785 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015131 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.008292 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.008923 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009065 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009696 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.012185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.006763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution (+/-): 0.8119 % / 1.7549 % ||T1||/||T2|| : 6.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.838978 | | 1 2 | 4 1 | 66 | | -0.368807 | | 1 2 | 7 1 | 69 | | -0.221509 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.033339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 ******************************************************************************* -------------------------- 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 0.2770331138 7.5384544977 2 0.3172798137 8.6336229127 3 0.3559017657 9.6845796873 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.913711203996300 @@ 3 2 -106.873464504065609 @@ 3 3 -106.834842552072217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0337 % Double Excitation Contribution : 6.9663 % ||T1||/||T2|| : 3.6544 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 | | 0.776072 | | 1 3 | 3 1 | 81 | | 0.477736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.053394 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.056705 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.054236 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063171 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.058767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6950 % Double Excitation Contribution : 7.3050 % ||T1||/||T2|| : 3.5622 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 | | 0.819983 | | 3 1 | 2 2 | 33 | | -0.449231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.054321 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056334 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060524 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.055428 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057245 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061102 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.055429 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.054650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0460 % Double Excitation Contribution : 6.9540 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.838347 | | 1 3 | 4 1 | 82 | | -0.347016 | | 1 3 | 7 1 | 85 | | -0.199650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.054829 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.059386 | | 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.055337 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.064466 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.059803 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.067979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052741 ******************************************************************************* -------------------------- 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 0.2759087495 7.5078589896 2 0.3162299008 8.6050533287 3 0.3541925844 9.6380704973 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.914835568266625 @@ 3 2 -106.874514416992710 @@ 3 3 -106.836551733410445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5540 % Double Excitation Contribution (+/-): 0.7631 % / 1.6829 % ||T1||/||T2|| : 6.3153 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 | | 0.785828 | | 1 3 | 3 1 | 81 | | 0.487948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008852 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010797 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.008626 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013693 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023735 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.023561 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.026961 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.025919 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014863 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007902 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.016358 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009742 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009979 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007825 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014683 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025404 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026675 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.029521 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029440 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016832 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009398 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018682 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011034 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.010978 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.011539 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.011964 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010233 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007589 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.010978 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011299 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.006722 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006745 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.006908 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007734 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.007029 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008956 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018606 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010066 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006742 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006376 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020834 | | 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.006471 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009162 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020428 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.016997 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010277 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.011830 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.010106 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.006547 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006585 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.007796 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.014144 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.013108 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016915 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014824 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.009976 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009900 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.007937 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.014282 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.014776 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.017689 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.016844 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007158 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006481 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008629 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018962 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.010995 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.009260 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.015841 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.009449 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.008158 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | -0.009536 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009390 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.011294 | | 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.007258 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.006742 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021455 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.023949 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013582 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.015209 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009208 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.007288 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011785 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006262 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.011726 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013594 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009044 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.009127 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.009554 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020491 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.011426 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023892 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.014376 | | 2 1 3 2 | 20 40 1 1 | 83 102 | (+) 32893 | -0.007071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.006256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1413 % Double Excitation Contribution (+/-): 1.0059 % / 1.8528 % ||T1||/||T2|| : 5.8293 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 | | 0.830206 | | 3 1 | 2 2 | 33 | | -0.468049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007596 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007889 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010287 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007489 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009986 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012321 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007348 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011417 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007610 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015319 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025746 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027440 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028477 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030587 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.015140 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008195 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018417 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011119 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.012387 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007759 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008293 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014398 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016894 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025560 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023653 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027582 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024943 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028621 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.028480 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030811 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.014004 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.015125 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008301 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008140 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017570 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018458 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.010616 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011136 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.011088 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.012406 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008227 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007748 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007446 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008294 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013284 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013991 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011333 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008568 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007527 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013396 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013079 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015669 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015131 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008923 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009696 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007769 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.009167 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009718 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.027993 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.006833 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012875 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.027650 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.021750 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013772 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.015334 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.007621 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007521 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.008002 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007756 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.012185 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.012929 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009087 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012953 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011856 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016000 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014482 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015289 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.008475 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009007 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009731 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009784 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027984 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013853 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.008321 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.017194 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.010372 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.010818 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.008103 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007281 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012029 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011906 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.014268 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.013785 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.008292 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009065 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013997 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023526 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025252 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.026017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.006763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution (+/-): 0.8119 % / 1.7549 % ||T1||/||T2|| : 6.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.838978 | | 1 3 | 4 1 | 82 | | -0.368807 | | 1 3 | 7 1 | 85 | | -0.221509 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.033339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 ******************************************************************************* -------------------------- 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 0.3457576568 9.4085444415 2 0.3469653148 9.4414064873 3 0.4131787607 11.2431660056 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.844986661013095 @@ 4 2 -106.843779003013339 @@ 4 3 -106.777565557037363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0386 % Double Excitation Contribution : 6.9614 % ||T1||/||T2|| : 3.6558 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 | | 0.576087 | | 2 3 | 2 1 | 65 | | -0.324339 | | 3 2 | 1 1 | 33 | | 0.576091 | | 3 2 | 2 1 | 34 | | -0.324343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013037 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017107 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.016463 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.015284 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014450 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022211 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.020716 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024290 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015747 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012760 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025371 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.040440 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.042503 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043540 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045361 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.022825 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015308 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027444 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016085 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015867 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013498 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022476 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013401 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014453 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013326 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020488 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018323 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022197 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.010747 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011031 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032764 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.015424 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030798 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024972 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022787 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036024 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037699 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038281 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040207 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019604 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012910 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024057 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014218 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.014490 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011839 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015127 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015406 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012865 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019869 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011870 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012737 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.010744 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011032 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.032766 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.015425 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025365 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.040437 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.042505 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043544 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.045361 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.022824 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015306 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027441 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016084 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015866 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013499 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015126 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015406 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012865 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022210 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.020715 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024289 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022477 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.013402 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014453 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030797 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024969 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017105 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.016462 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.015285 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013327 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013036 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015747 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012761 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022782 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036022 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037700 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038285 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040207 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019602 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012909 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024055 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014218 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.014490 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011840 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020488 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.018322 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022196 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019869 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.011871 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012737 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.010554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2315 % Double Excitation Contribution : 6.7685 % ||T1||/||T2|| : 3.7114 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 | | -0.579116 | | 2 3 | 2 1 | 65 | | 0.321215 | | 3 2 | 1 1 | 33 | | 0.579235 | | 3 2 | 2 1 | 34 | | -0.321286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013111 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017212 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.016556 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.015376 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.019461 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019607 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023394 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015839 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012836 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022541 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039192 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.042261 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043428 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045558 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.022893 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015400 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027578 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016167 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015950 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013575 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022095 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013171 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014267 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012646 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.019461 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.017949 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021598 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.010821 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011107 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032993 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.015530 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030992 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025120 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022541 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035858 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037768 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038441 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040548 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019827 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013030 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024283 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014369 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.014653 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011941 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014974 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015253 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012738 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019838 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011913 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012727 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010821 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011104 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032984 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015525 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.022543 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039187 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.042250 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043415 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.045547 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.022888 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015399 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027575 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016165 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015948 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013571 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014972 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015249 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012735 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.019457 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019604 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023390 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.022089 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013167 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014263 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.030984 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025117 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017210 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.016554 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015371 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012643 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013109 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015837 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012833 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.022543 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035853 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.037758 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038429 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.040538 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019823 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013029 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024280 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014367 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.014650 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011938 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019457 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017946 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021595 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019832 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.011909 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193113 Printed all double excitations greater than 0.010407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8112 % Double Excitation Contribution : 7.1888 % ||T1||/||T2|| : 3.5931 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 | | 0.338296 | | 2 3 | 2 1 | 65 | | 0.556459 | | 3 2 | 1 1 | 33 | | 0.338522 | | 3 2 | 2 1 | 34 | | 0.556826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011779 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.012390 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.015059 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.012098 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020620 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040375 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038914 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.043097 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013880 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012336 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016630 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023476 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.028234 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025862 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.029440 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.013190 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017118 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.042266 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.022988 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013911 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026259 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.015314 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015111 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012707 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.018185 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036421 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.034194 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.038568 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013410 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022414 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.010843 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.019897 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015828 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014772 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020160 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.025057 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.022037 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.026106 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011117 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014991 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.030167 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013892 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.028950 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023772 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015399 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.016192 | | 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.014372 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.037245 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.020187 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011555 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023127 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.013508 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.013736 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.011121 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012950 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022399 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.010836 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016621 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023459 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.028214 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025843 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.029421 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.013182 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017106 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.030148 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013882 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.028929 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023756 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015388 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.016181 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040353 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038889 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.043068 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.042235 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.022971 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.013902 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026241 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.015304 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015100 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012698 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.019884 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015817 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011771 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.012382 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.015048 | | 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.014362 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018172 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012328 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013401 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014763 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020147 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.025040 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022021 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026090 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011110 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014981 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.012089 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036399 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034172 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.038542 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.037218 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.020173 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011548 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023111 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.013499 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.013727 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.011114 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020604 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012944 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192677 Printed all double excitations greater than 0.010725 ******************************************************************************* -------------------------- 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 3 4.12292089D-01 1.32664683D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34384306 2 0.34668676 3 0.41229209 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00132665 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438388560 9.3563312166 2 0.3466870367 9.4338341571 3 0.4118940853 11.2082082076 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.846905461778420 @@ 4 2 -106.844057281036186 @@ 4 3 -106.778850232514841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5981 % Double Excitation Contribution (+/-): 0.7169 % / 1.6850 % ||T1||/||T2|| : 6.3745 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 | | 0.578486 | | 2 3 | 2 1 | 65 | | -0.341403 | | 3 2 | 1 1 | 33 | | 0.578456 | | 3 2 | 2 1 | 34 | | -0.341379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006526 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007901 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008557 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.007837 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.008247 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.007234 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.007652 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009815 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010254 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012106 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006809 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007887 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006391 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011000 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019256 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020881 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021540 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022693 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011454 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007675 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013773 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008085 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007983 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006775 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011769 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007017 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007607 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008902 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006200 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008993 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008120 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011002 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015040 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016377 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007190 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007712 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014392 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015409 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011758 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012499 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009708 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011138 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017048 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015746 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018477 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016511 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018909 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018791 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020112 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.009123 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009840 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006471 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011415 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012074 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006816 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007148 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007097 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007291 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007263 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007919 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007500 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008062 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006336 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006735 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009866 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010396 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006215 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006574 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006703 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.015041 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.016379 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.007190 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007713 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010998 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019256 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020883 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021543 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022695 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011455 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007675 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013773 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008085 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007983 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006775 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007264 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007920 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007501 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008063 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006336 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006735 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009815 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010255 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012108 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011770 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007018 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007607 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006816 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014393 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015410 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011758 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012499 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007901 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008557 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.007837 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.008247 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.007235 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.007653 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011138 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015747 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006201 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016513 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008122 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011415 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006575 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006526 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006809 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007887 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006392 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009706 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017048 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018478 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018912 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020114 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009840 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006470 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012074 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007148 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007292 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008902 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.008994 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011004 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010397 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006215 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006703 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018793 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009867 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009123 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.006199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4753 % Double Excitation Contribution (+/-): 0.7489 % / 1.7758 % ||T1||/||T2|| : 6.2136 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 | | -0.590965 | | 2 3 | 2 1 | 65 | | 0.329435 | | 3 2 | 1 1 | 33 | | 0.591424 | | 3 2 | 2 1 | 34 | | -0.329692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006692 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008115 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008784 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.008030 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.008451 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.007418 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.007848 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007045 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010849 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010424 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012137 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006978 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008085 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006552 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012830 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020569 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021742 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022321 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023342 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011775 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007881 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014134 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008293 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008186 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006947 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011501 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.006886 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007399 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009106 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008841 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008309 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010939 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015459 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016835 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007392 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007925 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014771 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015817 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012062 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012822 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010176 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011824 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017730 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016538 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019096 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017268 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019460 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019567 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020604 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.009431 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010030 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006629 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011779 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012337 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007030 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007294 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007319 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007434 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007035 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007682 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007273 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007824 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006533 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009903 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010010 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006522 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006445 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015447 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016822 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007386 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007918 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012823 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020555 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021726 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022304 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023323 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011766 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007875 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014123 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008287 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008180 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006941 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007030 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007676 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007267 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007818 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006529 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010844 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010416 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012127 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011492 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.006881 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007394 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.007025 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.014759 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.015804 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012053 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012812 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008108 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008778 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.008024 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.008445 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007412 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007841 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011814 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016525 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017254 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008300 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011771 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006518 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006687 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006973 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.008079 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006546 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010170 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017718 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019081 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019445 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020587 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010022 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006624 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012328 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007288 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007429 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009101 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008834 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010930 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010001 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006441 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007045 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019552 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009895 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009424 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3502 % Double Excitation Contribution (+/-): 0.8284 % / 1.8213 % ||T1||/||T2|| : 6.0613 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 | | 0.364273 | | 2 3 | 2 1 | 65 | | 0.555883 | | 3 2 | 1 1 | 33 | | 0.364539 | | 3 2 | 2 1 | 34 | | 0.556300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.007494 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011849 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017305 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019395 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.020421 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007904 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014315 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015129 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014494 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015838 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007162 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009209 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021056 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011349 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006936 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013066 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007695 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007603 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010632 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015324 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.015906 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017040 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.012817 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.018158 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011056 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012030 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010003 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010715 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008014 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008521 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006909 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.019929 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012548 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012342 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013421 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013467 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012453 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013003 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014043 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007336 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008068 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013816 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.015000 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006926 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.013413 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.014385 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011094 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011833 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007014 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007681 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.007634 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.008050 | | 2 1 3 1 | 31 6 1 2 | 94 62 | (+) 23784 | 0.006754 | | 2 1 3 1 | 31 6 1 2 | 94 62 | (-) 23784 | -0.007159 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017437 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.018551 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.008939 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009953 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010897 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011501 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (+) 23854 | -0.006585 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | 0.006794 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.006856 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.006915 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011050 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012023 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007893 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014305 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.015121 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014487 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015826 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007156 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009201 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013806 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014989 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006920 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.013402 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.014372 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011086 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011824 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007009 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007676 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.007629 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.008045 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017290 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019382 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.020405 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021038 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011339 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006931 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013057 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007691 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007598 | | 4 2 1 2 | 4 29 1 1 | 4 141 | (+) 31120 | 0.006581 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009995 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010707 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008007 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008513 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.007490 | | 3 2 2 2 | 4 8 1 1 | 36 120 | (+) 29178 | 0.006749 | | 3 2 2 2 | 4 8 1 1 | 36 120 | (-) 29178 | -0.007153 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.019911 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010621 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.012336 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.015895 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013459 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.012809 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007329 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010890 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006900 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012539 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.013413 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012447 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014033 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008061 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015313 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017028 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.018143 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018535 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009944 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011493 | | 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | 0.006789 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.006910 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011838 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012994 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017421 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.008931 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.006851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.006511 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 : -107.1907443177673827 Iter. 1: Coupled cluster CCSD energy : -107.1804337668029063 Iter. 2: Coupled cluster CCSD energy : -107.1833678540304078 Iter. 3: Coupled cluster CCSD energy : -107.1846686402562625 Iter. 4: Coupled cluster CCSD energy : -107.1845662343678498 Iter. 5: Coupled cluster CCSD energy : -107.1845430302491593 Iter. 6: Coupled cluster CCSD energy : -107.1845389443868584 Iter. 7: Coupled cluster CCSD energy : -107.1845341202198227 Iter. 8: Coupled cluster CCSD energy : -107.1845320714785856 Iter. 9: Coupled cluster CCSD energy : -107.1845327153127982 Iter. 10: Coupled cluster CCSD energy : -107.1845327202172200 CCSD energy converged to within 0.10D-07 is -107.184532720217 Final 2-norm of the CC vector function: 7.31026468D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8899035376 Total RSTAR energy: -107.1907443178 Total CCSD energy: -107.1845327202 +--------------------------------------------+ ! 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 0.2844705205 7.7408366294 2 0.3657440926 9.9524030274 3 0.3725759563 10.1383074940 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.900062199730868 @@ 1 2 -106.818788627575898 @@ 1 3 -106.811956763927128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5382 % Double Excitation Contribution : 4.4618 % ||T1||/||T2|| : 4.6274 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 | | 0.757412 | | 1 1 | 3 2 | 59 | | 0.501106 | | 1 1 | 6 2 | 62 | | -0.210506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 2 1 | 74 1 | 2702 | -0.009201 | | 1 1 1 1 | 24 1 2 1 | 80 1 | 3161 | -0.008936 | | 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.010315 | | 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | -0.011030 | | 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | 0.009677 | | 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | 0.011092 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015453 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.010320 | | 1 1 1 1 | 1 13 2 1 | 57 13 | 1609 | -0.010887 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019034 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.012726 | | 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.009900 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.017896 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.011677 | | 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.009771 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.012500 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.009486 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.009600 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.031291 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | -0.008672 | | 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | 0.016039 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.037219 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.032462 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.020555 | | 1 1 1 1 | 22 1 2 2 | 78 57 | 3060 | -0.024224 | | 1 1 1 1 | 23 1 2 2 | 79 57 | 3138 | -0.012212 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.012442 | | 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | -0.013667 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | 0.009983 | | 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | 0.013684 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | 0.020194 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.008940 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.009113 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.020005 | | 1 1 1 1 | 10 3 2 2 | 66 59 | 2204 | 0.009874 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.024197 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.021463 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.012473 | | 1 1 1 1 | 22 3 2 2 | 78 59 | 3062 | -0.016678 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.010021 | | 1 1 1 1 | 28 3 2 2 | 84 59 | 3545 | 0.009904 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.012963 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.009217 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.008986 | | 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010499 | | 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | 0.009892 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.015031 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.027897 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.030214 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.036143 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.040287 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.023310 | | 2 1 2 1 | 9 1 1 2 | 121 57 | 7317 | 0.010143 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.027950 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.017412 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.019937 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011381 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.013968 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.009871 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.009810 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.018647 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.019312 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.024826 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.025894 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.016785 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.018586 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.011608 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.013339 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.009373 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.011707 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.010092 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.008838 | | 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010499 | | 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | 0.009892 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.015031 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.027897 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.030214 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.036143 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.040287 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.023310 | | 3 1 3 1 | 9 1 1 2 | 152 57 | 11533 | 0.010143 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.027950 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.017412 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.019937 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011381 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.013968 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.009871 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.009810 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.018647 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.019312 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.024826 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.025894 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.016785 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.018586 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.011608 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.013339 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.009373 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.011707 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.010092 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.008838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.008449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6023 % Double Excitation Contribution : 4.3977 % ||T1||/||T2|| : 4.6625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.805855 | | 1 1 | 4 2 | 60 | | 0.370412 | | 1 1 | 7 2 | 63 | | 0.244270 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.044492 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.044492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5701 % Double Excitation Contribution : 4.4299 % ||T1||/||T2|| : 4.6447 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 | | 0.543703 | | 2 2 | 2 1 | 114 | | -0.368237 | | 3 3 | 1 1 | 144 | | -0.543703 | | 3 3 | 2 1 | 145 | | 0.368237 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.010280 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012628 | | 2 1 2 1 | 2 14 1 1 | 114 14 | 6455 | -0.008492 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010224 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.018336 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.011304 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.009899 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.020318 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.012956 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.017503 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011419 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.012654 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.011724 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.011705 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010280 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012628 | | 3 1 3 1 | 2 14 1 1 | 145 14 | 10454 | 0.008492 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010224 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.018336 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.011304 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.009899 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.020318 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.012956 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.017503 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011419 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.012654 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.011724 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.011705 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.013480 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033712 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.031373 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.034524 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.037044 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.020275 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.012252 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025081 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.015137 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015130 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012763 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.017157 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.024812 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028845 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025231 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.015955 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.017162 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.010238 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010129 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014127 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.012303 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.008993 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.009246 | | 2 2 2 2 | 8 4 1 1 | 120 116 | 7256 | 0.008651 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.012343 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.019280 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.022019 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.027819 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014422 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.009465 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018889 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011477 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.011809 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.009707 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.012343 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.009340 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.012540 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017387 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.010278 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012569 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.019280 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.009340 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.022019 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.012540 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.027819 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017387 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014422 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.010278 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.009465 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.018889 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012569 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011477 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011809 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.009707 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.013480 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.033712 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.031373 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.034524 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.037044 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.020275 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.012252 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.025081 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.015137 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015130 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012763 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.017157 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.024812 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028845 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.025231 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.015955 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.017162 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.010238 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010129 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014127 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.012303 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.008993 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.009246 | | 3 3 3 3 | 8 4 1 1 | 151 147 | 11472 | -0.008651 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010151 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010225 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010225 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.008419 -------------------------- 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 0.2823964171 7.6843974056 2 0.3600364271 9.7970895480 3 0.3636953182 9.8966530400 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.902136303104925 @@ 1 2 -106.824496293095649 @@ 1 3 -106.820837401977059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4050 % Double Excitation Contribution (+/-): 0.4729 % / 1.1221 % ||T1||/||T2|| : 7.8547 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 | | 0.759787 | | 1 1 | 3 2 | 59 | | 0.508207 | | 1 1 | 6 2 | 62 | | -0.212276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006499 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.005279 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | 0.005328 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (-) 3487 | 0.005186 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005549 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.005271 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007638 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.005099 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.005388 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009498 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.006396 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008944 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.005887 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006254 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006112 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.014790 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.008342 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.018396 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016158 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.010344 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012083 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.006107 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006241 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006809 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.006887 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.010132 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.009427 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.005273 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.011998 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010706 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.006367 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008369 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.006583 | | 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005268 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.006174 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007680 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011446 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014239 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.012690 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015227 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014953 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018341 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016531 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.020264 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.009752 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.011769 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.005094 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011574 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014050 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007158 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.008751 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007637 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010017 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005310 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005718 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005215 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007015 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.005366 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005113 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007349 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.009702 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007961 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.009869 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.010083 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.012804 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010501 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.013194 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.007102 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.008585 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007716 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009455 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.005904 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005162 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006781 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005926 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005107 | | 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005268 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006174 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007680 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011446 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014239 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.012690 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015227 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014953 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018341 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016531 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.020264 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.009752 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.011769 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.005094 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011574 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014050 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007158 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.008751 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007637 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010017 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005310 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005718 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005215 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007015 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.005366 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005113 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007349 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.009702 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007961 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.009869 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.010083 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.012804 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010501 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.013194 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.007102 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.008585 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007716 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009455 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.005904 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005162 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006781 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005926 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.005052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5842 % Double Excitation Contribution (+/-): 0.4892 % / 0.9265 % ||T1||/||T2|| : 8.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.604149 | | 1 1 | 4 2 | 60 | | 0.285654 | | 1 1 | 7 2 | 63 | | 0.230965 | | 2 2 | 1 1 | 113 | | -0.327688 | | 2 2 | 2 1 | 114 | | 0.254592 | | 3 3 | 1 1 | 144 | | -0.327688 | | 3 3 | 2 1 | 145 | | 0.254592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.005105 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.005864 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.007343 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.007288 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.005121 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.011563 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.007185 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.015036 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.012987 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.009516 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.008917 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.005485 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.008527 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.005351 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.006880 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.005971 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.004858 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.006400 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.009994 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.009360 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011015 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011947 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.011286 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.012557 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.013976 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.016552 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.006327 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.007574 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.004762 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.005333 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.009108 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.010942 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.005587 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.006780 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.005863 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.007696 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.004922 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.005413 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.005207 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.005707 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.005375 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.006556 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.005925 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.007752 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.005182 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.006201 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006155 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.005192 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.005473 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.005785 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.005299 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.005753 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.005176 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.006400 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.009994 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.009360 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011015 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011947 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.011286 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.012557 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.013976 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.016552 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.006327 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.007574 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.004762 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.005333 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.009108 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.010942 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.005587 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.006780 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.005863 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.007696 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.004922 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.005413 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.005207 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.005707 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.005375 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.006556 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.005925 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.007752 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.005182 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006201 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006155 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.005192 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.005473 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.005785 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.005299 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.005753 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.005176 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.006695 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008064 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010372 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005631 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.007362 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005031 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007302 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.005549 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.005790 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007392 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.006873 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.005401 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007244 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.006348 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.007579 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.008151 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.004805 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.005612 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.007392 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.008218 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.006139 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007015 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.005882 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.005663 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.006873 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.005401 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.006139 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.007244 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.006348 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007015 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.004913 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.007579 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.008151 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.005882 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.005663 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.004805 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.005612 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.006695 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008064 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.010372 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005631 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007362 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.005031 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.007302 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.005549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5777 % Double Excitation Contribution (+/-): 0.4417 % / 0.9807 % ||T1||/||T2|| : 8.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.523730 | | 1 1 | 4 2 | 60 | | 0.257788 | | 2 2 | 1 1 | 113 | | 0.384068 | | 2 2 | 2 1 | 114 | | -0.299448 | | 3 3 | 1 1 | 144 | | 0.384068 | | 3 3 | 2 1 | 145 | | -0.299448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.005183 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.006434 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.006315 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.010163 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.006285 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.013088 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.011319 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008301 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.007741 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.007482 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.004868 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.006180 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.005411 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007042 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.006640 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.010394 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.008568 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011677 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.008922 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.011647 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.011905 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.014756 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.005078 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.006642 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.007799 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.009549 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.005883 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.004964 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.006655 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.005376 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.004889 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.005524 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.005514 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.007086 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.008037 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007187 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.005993 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.005608 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.006276 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007371 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.005512 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.005296 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.006188 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007042 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.006640 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.010394 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.008568 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011677 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.008922 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.011647 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.011905 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.014756 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.005078 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.006642 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.007799 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.009549 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.005883 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.004964 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.006655 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.005376 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.004889 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.005524 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.005514 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.007086 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.008037 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007187 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.005993 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.005608 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006276 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007371 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.005512 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.005296 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.006188 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.004936 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.008116 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009463 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012264 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006600 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.008667 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005290 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.005337 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005960 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008807 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.005167 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006605 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.006774 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008656 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.007838 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.006540 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008459 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.007457 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.008775 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.009632 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.004999 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.005588 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.006603 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.008656 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.009639 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.006845 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008186 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.006744 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.006821 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005003 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.007838 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.006540 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.006845 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008459 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007457 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008186 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.005652 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.008775 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.009632 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.006744 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.006821 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.004999 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.005588 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.006603 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005003 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.004936 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.008116 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009463 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.012264 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.006600 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.008667 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005290 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.005337 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.005960 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.008807 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.005167 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.004770 ******************************************************************************* -------------------------- 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 0.3049878629 8.2991419172 2 0.3541359294 9.6365288381 3 0.3856600205 10.4943429922 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.879544857301454 @@ 2 2 -106.830396790794595 @@ 2 3 -106.798872699718487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4087 % Double Excitation Contribution : 4.5913 % ||T1||/||T2|| : 4.5585 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 | | 0.763151 | | 1 2 | 3 1 | 65 | | 0.495574 | | 1 2 | 6 1 | 68 | | -0.203498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.046508 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.050146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6051 % Double Excitation Contribution : 4.3949 % ||T1||/||T2|| : 4.6641 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 | | 0.766475 | | 2 1 | 2 2 | 33 | | -0.520947 | | 2 1 | 3 2 | 34 | | 0.219647 | | 2 1 | 4 2 | 35 | | -0.200094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.042282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5817 % Double Excitation Contribution : 4.4183 % ||T1||/||T2|| : 4.6511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.811982 | | 1 2 | 4 1 | 66 | | -0.378706 | | 1 2 | 7 1 | 69 | | -0.239545 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.042404 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.044165 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.054883 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.043193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042040 ******************************************************************************* -------------------------- 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 0.3014315297 8.2023691680 2 0.3519299749 9.5765017614 3 0.3828875773 10.4189009763 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.883101190503567 @@ 2 2 -106.832602745340921 @@ 2 3 -106.801645142873014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5256 % Double Excitation Contribution (+/-): 0.3642 % / 1.1102 % ||T1||/||T2|| : 8.1745 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 | | 0.758930 | | 1 2 | 2 1 | 64 | | 0.200941 | | 1 2 | 3 1 | 65 | | 0.502488 | | 1 2 | 6 1 | 68 | | -0.208772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.024414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4775 % Double Excitation Contribution (+/-): 0.4377 % / 1.0848 % ||T1||/||T2|| : 8.0425 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 | | 0.762266 | | 2 1 | 2 2 | 33 | | -0.537565 | | 2 1 | 3 2 | 34 | | 0.233007 | | 2 1 | 4 2 | 35 | | -0.217516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005344 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.005563 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005083 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007629 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.005707 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006482 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009377 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009038 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.005105 | | 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005131 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006839 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007389 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013355 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.011782 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.015536 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013228 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017273 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017166 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020816 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.008587 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010602 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.005295 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.005740 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011591 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013882 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007158 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008612 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007598 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009834 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005600 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005838 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005128 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006829 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006628 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007627 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011892 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013773 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.013457 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.015621 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.014710 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017298 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017284 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020666 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008787 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010585 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005376 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.005781 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011507 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013816 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007065 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008570 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007471 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009783 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005550 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005842 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005031 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006819 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010564 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.005617 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012826 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011164 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007005 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008425 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.006847 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009094 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.005893 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.010179 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.007867 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012814 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.011176 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014014 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006542 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008371 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.008123 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009715 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005668 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005324 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005504 | | 1 1 2 1 | 22 1 1 1 | 84 1 | (-) 84 | -0.005272 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005401 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006319 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005920 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015878 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.008749 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018918 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016238 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.011146 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011610 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.005881 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.006589 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.006116 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.006232 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005355 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006575 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006131 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | 0.005100 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006021 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005470 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006891 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005344 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008481 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009946 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.008890 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.010526 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.010937 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.012839 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.011472 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013916 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007040 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.008268 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.008001 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009614 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | 0.004940 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.005969 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005261 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.006848 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006370 | | 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005344 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010329 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005096 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.004936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5342 % Double Excitation Contribution (+/-): 0.3676 % / 1.0982 % ||T1||/||T2|| : 8.1989 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 | | -0.224470 | | 1 2 | 2 1 | 64 | | 0.794529 | | 1 2 | 4 1 | 66 | | -0.399382 | | 1 2 | 7 1 | 69 | | -0.261304 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.026257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024214 ******************************************************************************* -------------------------- 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 0.3049878629 8.2991419172 2 0.3541359294 9.6365288381 3 0.3856600205 10.4943429922 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.879544857301426 @@ 3 2 -106.830396790794595 @@ 3 3 -106.798872699718459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4087 % Double Excitation Contribution : 4.5913 % ||T1||/||T2|| : 4.5585 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 | | 0.763151 | | 1 3 | 3 1 | 81 | | 0.495574 | | 1 3 | 6 1 | 84 | | -0.203498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.046508 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.050146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6051 % Double Excitation Contribution : 4.3949 % ||T1||/||T2|| : 4.6641 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 | | 0.766475 | | 3 1 | 2 2 | 33 | | -0.520947 | | 3 1 | 3 2 | 34 | | 0.219647 | | 3 1 | 4 2 | 35 | | -0.200094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.042282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5817 % Double Excitation Contribution : 4.4183 % ||T1||/||T2|| : 4.6511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.811982 | | 1 3 | 4 1 | 82 | | -0.378706 | | 1 3 | 7 1 | 85 | | -0.239545 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.043193 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.042404 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.044165 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.054883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042040 ******************************************************************************* -------------------------- 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 0.3014315297 8.2023691680 2 0.3519299749 9.5765017614 3 0.3828875773 10.4189009763 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.883101190503552 @@ 3 2 -106.832602745340921 @@ 3 3 -106.801645142872999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5256 % Double Excitation Contribution (+/-): 0.3642 % / 1.1102 % ||T1||/||T2|| : 8.1745 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 | | 0.758930 | | 1 3 | 2 1 | 80 | | 0.200941 | | 1 3 | 3 1 | 81 | | 0.502488 | | 1 3 | 6 1 | 84 | | -0.208772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.024414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4775 % Double Excitation Contribution (+/-): 0.4377 % / 1.0848 % ||T1||/||T2|| : 8.0425 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 | | 0.762266 | | 3 1 | 2 2 | 33 | | -0.537565 | | 3 1 | 3 2 | 34 | | 0.233007 | | 3 1 | 4 2 | 35 | | -0.217516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005344 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.005563 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005083 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007629 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.005707 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006482 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009377 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009038 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.005105 | | 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005131 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007627 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013773 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.015621 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017298 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020666 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010585 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.005781 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013816 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008570 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009783 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005842 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006819 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006839 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007389 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013355 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.011782 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.015536 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013228 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017273 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017166 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020816 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008587 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010602 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005295 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.005740 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011591 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013882 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007158 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008612 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007598 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009834 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005600 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005838 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005128 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006829 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010564 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.005617 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012826 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011164 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007005 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008425 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.006847 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005344 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009946 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.010526 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012839 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013916 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008268 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009614 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005668 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005504 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005324 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006319 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005969 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006848 | | 1 1 3 1 | 6 1 1 1 | 84 1 | (-) 84 | -0.005272 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005401 | | 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005344 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005920 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015878 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.008749 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018918 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016238 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.011146 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011610 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.005881 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.006589 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.006116 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.006232 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010329 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005355 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006575 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006131 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009094 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.005893 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.010179 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.007867 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.012814 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.011176 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014014 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006542 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.008371 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.008123 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009715 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | 0.005100 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.006021 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005470 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.006891 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006216 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006370 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017284 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.008787 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.005376 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011507 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007065 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007471 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005550 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005031 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008481 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.008890 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.010937 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.011472 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007040 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.008001 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | -0.004940 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005261 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006628 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011892 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.013457 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.014710 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.004936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5342 % Double Excitation Contribution (+/-): 0.3676 % / 1.0982 % ||T1||/||T2|| : 8.1989 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 | | -0.224470 | | 1 3 | 2 1 | 80 | | 0.794529 | | 1 3 | 4 1 | 82 | | -0.399382 | | 1 3 | 7 1 | 85 | | -0.261304 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.026257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024214 ******************************************************************************* -------------------------- 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 0.3725764350 10.1383205192 2 0.3739685267 10.1762012624 3 0.4452084472 12.1147381105 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.811956285260877 @@ 4 2 -106.810564193519696 @@ 4 3 -106.739324273010723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4429 % Double Excitation Contribution : 4.5571 % ||T1||/||T2|| : 4.5764 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 | | 0.543346 | | 2 3 | 2 1 | 65 | | -0.367987 | | 3 2 | 1 1 | 33 | | 0.543345 | | 3 2 | 2 1 | 34 | | -0.367986 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010218 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010144 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010144 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010218 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010273 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012645 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011716 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011696 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011132 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018264 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.018633 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022401 | | 4 1 1 1 | 16 9 1 2 | 16 65 | 23988 | 0.008560 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010253 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009378 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012620 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010217 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014442 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025027 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027707 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031214 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035936 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019578 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012269 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024763 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015008 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015028 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012759 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023617 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014436 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016654 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010087 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010092 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010221 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016028 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015498 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018958 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.008751 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.008598 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018324 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.009892 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020305 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017491 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012501 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020996 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022913 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025293 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028883 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015097 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.009434 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019178 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011588 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011892 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009694 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011296 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012947 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011411 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018973 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011779 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013057 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018324 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.009892 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.014442 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025027 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027707 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031214 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035937 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019578 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012269 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024763 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.015008 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015028 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012760 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.011296 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012947 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011411 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018264 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.018633 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022401 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023617 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014436 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016654 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010087 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010092 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020305 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017491 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012645 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.011716 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011696 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010221 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.008751 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.008598 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010273 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012620 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010217 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012501 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020996 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022914 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025293 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028883 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015097 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.009434 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019178 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011588 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011892 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009694 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016028 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015498 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018958 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018973 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.011779 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013057 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011132 | | 2 2 3 2 | 20 10 1 1 | 83 122 | 29413 | 0.008560 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010253 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.008539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6576 % Double Excitation Contribution : 4.3424 % ||T1||/||T2|| : 4.6935 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 | | -0.546089 | | 2 3 | 2 1 | 65 | | 0.366105 | | 3 2 | 1 1 | 33 | | 0.546086 | | 3 2 | 2 1 | 34 | | -0.366103 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010287 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010287 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010288 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010288 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010291 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012711 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011776 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011754 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008416 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015471 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017273 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021237 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.009639 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012666 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010262 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012388 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023692 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027182 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030766 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035862 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019481 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012319 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024757 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015009 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015030 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012783 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023024 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014053 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016348 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.009908 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009915 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009875 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015471 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015160 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018521 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.008493 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018434 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.009946 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020416 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017581 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012388 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020867 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022865 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025273 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028979 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015160 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.009514 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019283 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011664 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011986 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009765 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011269 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012897 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011359 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018808 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011682 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013000 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018434 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.009946 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.012388 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023692 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027182 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030766 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035862 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.019481 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.012319 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024757 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015009 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015030 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012783 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011269 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012897 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011359 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015471 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017274 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021237 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023024 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014053 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016348 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009908 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009916 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020416 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017581 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012711 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011776 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011754 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008416 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009875 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.008493 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.010291 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012667 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.010262 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.012388 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020867 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.022865 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025273 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028980 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.015160 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.009514 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019283 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011664 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011986 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009765 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015471 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.015160 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018521 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018808 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.011682 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013000 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.008335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5384 % Double Excitation Contribution : 4.4616 % ||T1||/||T2|| : 4.6275 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 | | 0.402028 | | 2 3 | 2 1 | 65 | | 0.518841 | | 2 3 | 4 1 | 67 | | 0.203764 | | 3 2 | 1 1 | 33 | | 0.402031 | | 3 2 | 2 1 | 34 | | 0.518844 | | 3 2 | 4 1 | 36 | | 0.203765 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | 0.009797 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.009691 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.009691 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | -0.009797 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010500 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.009283 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009774 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012050 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.009607 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011194 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.025337 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.025641 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030924 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.009142 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013719 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012133 | | 4 1 1 1 | 6 11 1 2 | 6 67 | 24166 | -0.009140 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | -0.009123 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011486 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.009410 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.010638 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016539 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.020748 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021650 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.027179 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.013459 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.010133 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018457 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011199 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011229 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010013 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033772 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019582 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011051 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023685 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.014338 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014329 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011923 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.008707 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021886 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020830 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025646 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012370 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.009548 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.014583 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015765 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.013380 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009115 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012897 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.017103 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016649 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.021773 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.009795 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014145 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.008570 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008811 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016901 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.009022 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018978 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016603 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011391 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.011514 | | 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.010910 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026916 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.015613 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018438 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.011106 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011345 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009008 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012072 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014583 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.010638 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016538 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.020748 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021650 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.027179 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.013459 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010133 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018457 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011199 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011229 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010013 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.016901 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.009022 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018978 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016603 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011391 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.011514 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.025337 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.025640 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030923 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033772 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019582 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011051 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023684 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.014338 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014329 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011923 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.015765 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.013380 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.010500 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.009283 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009774 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012050 | | 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.010910 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.008707 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011486 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012370 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.009548 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009410 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.009115 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012897 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.017103 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016649 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.021772 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.009794 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014145 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.008570 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.008811 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.009607 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021886 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020830 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025646 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026916 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015613 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018438 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.011105 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011345 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009008 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011194 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012072 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.009142 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013719 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012133 | | 2 2 3 2 | 10 12 1 1 | 73 124 | 29591 | -0.009140 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | -0.009123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.008449 ******************************************************************************* -------------------------- 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 0.3688269692 10.0362923669 2 0.3734588095 10.1623311529 3 0.4435131460 12.0686066174 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.815705750978992 @@ 4 2 -106.811073910681941 @@ 4 3 -106.741019574236518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6177 % Double Excitation Contribution (+/-): 0.3173 % / 1.0649 % ||T1||/||T2|| : 8.4465 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 | | 0.534172 | | 2 3 | 2 1 | 65 | | -0.383926 | | 3 2 | 1 1 | 33 | | 0.534156 | | 3 2 | 2 1 | 34 | | -0.383899 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.004957 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005023 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005023 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.004957 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005039 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.005121 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006214 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.005016 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005777 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.004793 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005748 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007917 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008980 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010983 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005407 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006201 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005023 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005994 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011488 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013226 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015008 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017542 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009559 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006034 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012145 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.007372 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007395 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006272 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012106 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007369 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008631 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005260 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005296 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006418 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007168 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005519 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009060 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007761 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009032 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.004867 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008560 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010002 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007346 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008612 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.004796 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005104 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009340 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008110 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010789 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009141 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012029 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011616 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014041 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.005836 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007333 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007688 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009379 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.005679 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.004895 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005839 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004756 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005074 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005955 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005782 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006808 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005069 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005992 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007618 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009608 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.005943 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005454 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006715 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007761 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009032 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.004867 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005994 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011489 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013226 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015008 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017542 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009559 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006034 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012145 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007372 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007395 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006272 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005074 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005955 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.005783 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006809 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005069 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005992 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007918 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008981 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010984 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012107 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007369 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008632 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005261 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005296 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008561 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010002 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007346 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008612 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.005121 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006214 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.005016 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.005777 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.004793 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.005748 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005104 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008109 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009141 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005519 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007689 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005455 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005039 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006201 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005023 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.004797 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009340 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.010790 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012029 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014041 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007333 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009379 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005679 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005839 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004756 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006418 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007168 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009061 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009609 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.005943 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006715 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005409 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011616 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007618 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.005836 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.004895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.004703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5419 % Double Excitation Contribution (+/-): 0.3317 % / 1.1264 % ||T1||/||T2|| : 8.2208 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 | | -0.552244 | | 2 3 | 2 1 | 65 | | 0.372842 | | 3 2 | 1 1 | 33 | | 0.552319 | | 3 2 | 2 1 | 34 | | -0.372889 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005151 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005151 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005150 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005150 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005223 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.005301 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006426 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.005168 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005956 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.004957 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005943 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005509 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009053 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009348 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011208 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005166 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006412 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005188 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007269 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012626 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014024 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015815 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018258 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009956 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006254 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012605 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.007646 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007665 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006502 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011963 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007307 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008465 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005149 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005176 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006462 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007063 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005692 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008979 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008006 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009324 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.005029 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008830 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010327 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007582 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008892 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005039 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005537 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009776 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008656 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011241 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009730 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012487 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012299 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014523 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006153 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007550 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008088 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009664 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.004907 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.005843 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005156 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005996 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004900 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.004865 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005737 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005561 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006575 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.004893 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005791 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007737 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009324 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.005779 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005510 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006481 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008005 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009323 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.005029 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007269 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012625 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014022 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015813 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018256 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009954 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.006253 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012603 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007645 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007664 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006501 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.004864 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005737 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.005560 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.006574 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004893 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005790 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009053 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009347 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011207 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011962 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007306 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008464 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005148 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005176 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.004906 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008829 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010325 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007581 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008891 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.005301 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.006426 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.005167 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005956 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.004956 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005942 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005536 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008655 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009728 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005692 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008087 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005509 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005222 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006411 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005188 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005039 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009774 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011239 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012485 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014521 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007549 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009663 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.005842 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005995 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004899 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006461 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007062 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008978 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009322 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.005779 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006481 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005509 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005166 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012297 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007736 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006152 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5280 % Double Excitation Contribution (+/-): 0.3644 % / 1.1076 % ||T1||/||T2|| : 8.1814 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 | | 0.431739 | | 2 3 | 2 1 | 65 | | 0.504142 | | 2 3 | 4 1 | 67 | | 0.211870 | | 3 2 | 1 1 | 33 | | 0.432199 | | 3 2 | 2 1 | 34 | | 0.504846 | | 3 2 | 4 1 | 36 | | 0.212113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.005601 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.004968 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005855 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006960 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010311 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012507 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014097 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005770 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006178 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005062 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.004879 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010011 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.011112 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012176 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014648 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007386 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.005384 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009952 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006026 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006029 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005364 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016319 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009289 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.005431 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011444 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.006960 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.006985 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.005794 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006146 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008178 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008692 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010181 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006650 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011357 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006762 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007781 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007257 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008434 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006152 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007172 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011161 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008308 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008017 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.009148 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009676 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009609 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010215 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011762 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005459 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006343 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007655 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007112 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008269 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007900 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009261 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006851 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008091 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.005553 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.004875 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.005613 | | 2 1 3 1 | 31 6 1 2 | 94 62 | (-) 23784 | -0.005312 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010671 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.012949 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005491 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007316 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007197 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008870 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | 0.005373 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005515 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006754 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007772 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.004874 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009998 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.011102 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012165 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014631 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007379 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.005379 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009943 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006021 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006023 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005358 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007101 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008257 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007888 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009249 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006841 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008080 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005546 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.004869 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.005606 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010291 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012490 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014076 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016295 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009275 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.005423 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011428 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.006951 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.006976 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.005787 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007248 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008425 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006145 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007165 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.005595 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.004963 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005846 | | 3 2 2 2 | 4 8 1 1 | 36 120 | (-) 29178 | -0.005305 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011146 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006137 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008010 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008676 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009665 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006639 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006336 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007187 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005057 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008298 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.009138 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009600 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011750 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.005454 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007646 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008166 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010165 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011339 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012929 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007305 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008858 | | 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | 0.005365 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005508 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006955 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005762 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006172 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010204 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010654 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.004853 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 : -107.1845327202172200 Iter. 1: Coupled cluster CC3 energy : -107.1941255268946094 Iter. 2: Coupled cluster CC3 energy : -107.1936560120186499 Iter. 3: Coupled cluster CC3 energy : -107.1937463826437380 Iter. 4: Coupled cluster CC3 energy : -107.1937980251516507 Iter. 5: Coupled cluster CC3 energy : -107.1937999021053542 Iter. 6: Coupled cluster CC3 energy : -107.1937957198430809 Iter. 7: Coupled cluster CC3 energy : -107.1937961123724534 Iter. 8: Coupled cluster CC3 energy : -107.1937964355728212 Iter. 9: Coupled cluster CC3 energy : -107.1937963426003222 Iter. 10: Coupled cluster CC3 energy : -107.1937963719447851 Iter. 11: Coupled cluster CC3 energy : -107.1937963734357737 CC3 energy converged to within 0.10D-07 is -107.193796373436 Final 2-norm of the CC vector function: 5.33056863D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8899035376 Total RSTAR energy: -107.1845327202 Total CC3 energy: -107.1937963734 +--------------------------------------------+ ! 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= 0.372576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811003819 7.6491304937 2 0.3631608646 9.8821098168 3 0.3723045165 10.1309212410 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.912695991526348 @@ 1 2 -106.830635508830582 @@ 1 3 -106.821491856957806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8152 % Double Excitation Contribution : 8.1848 % ||T1||/||T2|| : 3.3493 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 | | 0.743205 | | 1 1 | 3 2 | 59 | | 0.493571 | | 1 1 | 6 2 | 62 | | -0.208766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058568 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1281 % Double Excitation Contribution : 7.8719 % ||T1||/||T2|| : 3.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.793491 | | 1 1 | 4 2 | 60 | | 0.368763 | | 1 1 | 7 2 | 63 | | 0.237851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.061249 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056370 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.061678 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9587 % Double Excitation Contribution : 7.0413 % ||T1||/||T2|| : 3.6334 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 | | 0.535604 | | 2 2 | 2 1 | 114 | | -0.363816 | | 3 3 | 1 1 | 144 | | -0.535604 | | 3 3 | 2 1 | 145 | | 0.363816 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012218 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014127 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.030474 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.018309 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.014391 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.028188 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.017585 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021733 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013982 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.015271 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.013466 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.011522 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012218 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014127 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.030474 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.018309 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.014391 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.028188 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.017585 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021733 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013982 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.015271 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.013466 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.011522 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.020817 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.049904 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044283 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047101 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.045875 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.024954 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.014063 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.027900 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016183 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015659 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012393 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024288 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.033679 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037770 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.030284 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.019267 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.018830 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.010877 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.017531 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013765 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010794 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020347 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.030265 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033008 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.037275 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.019029 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.011336 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.021983 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.012695 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012575 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020347 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.014383 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018213 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023046 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.013425 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.014671 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.030265 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014383 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033008 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018213 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.037275 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023046 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.019029 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.013425 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.011336 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.021983 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.014671 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012695 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012575 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.020817 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.049904 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.044283 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047101 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.045875 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.024954 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.014063 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.027900 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016183 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015659 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012393 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024288 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.033679 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037770 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.030284 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.019267 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.018830 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.010877 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.017531 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013765 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010794 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010721 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010808 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010808 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.010614 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= 0.372305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281100 7.649111 2 0.363160 9.882088 3 0.372304 10.130905 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.821492436344428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8152 % Double Excitation Contribution : 8.1848 % ||T1||/||T2|| : 3.3493 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 | | 0.743205 | | 1 1 | 3 2 | 59 | | 0.493571 | | 1 1 | 6 2 | 62 | | -0.208766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058568 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1281 % Double Excitation Contribution : 7.8719 % ||T1||/||T2|| : 3.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.793491 | | 1 1 | 4 2 | 60 | | 0.368763 | | 1 1 | 7 2 | 63 | | 0.237851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.061249 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056370 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.061678 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9587 % Double Excitation Contribution : 7.0413 % ||T1||/||T2|| : 3.6334 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 | | 0.535604 | | 2 2 | 2 1 | 114 | | -0.363816 | | 3 3 | 1 1 | 144 | | -0.535604 | | 3 3 | 2 1 | 145 | | 0.363816 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012218 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014127 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.030474 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.018309 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.014391 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.028188 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.017585 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021733 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013982 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.015271 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.013466 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.011522 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012218 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014127 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.030474 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.018309 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.014391 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.028188 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.017585 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021733 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013982 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.015271 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.013466 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.011522 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.020817 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.049904 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044283 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047101 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.045875 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.024954 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.014063 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.027900 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016183 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015659 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012393 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024288 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.033679 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037770 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.030284 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.019267 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.018830 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.010877 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.017531 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013765 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010794 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020347 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.030265 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033008 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.037275 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.019029 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.011336 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.021983 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.012695 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012575 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020347 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.014383 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018213 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023046 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.013425 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.014671 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.030265 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014383 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033008 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018213 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.037275 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023046 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.019029 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.013425 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.011336 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.021983 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.014671 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012695 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012575 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.020817 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.049904 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.044283 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047101 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.045875 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.024954 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.014063 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.027900 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016183 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015659 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012393 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024288 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.033679 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037770 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.030284 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.019267 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.018830 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.010877 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.017531 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013765 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010794 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010721 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010808 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010808 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.010614 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= 0.363160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281111 7.649419 2 0.363167 9.882269 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.830629647528099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8424 % Double Excitation Contribution : 8.1576 % ||T1||/||T2|| : 3.3554 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 | | 0.743315 | | 1 1 | 3 2 | 59 | | 0.493628 | | 1 1 | 6 2 | 62 | | -0.208767 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058425 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.191669 Printed all double excitations greater than 0.057123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1525 % Double Excitation Contribution : 7.8475 % ||T1||/||T2|| : 3.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.793602 | | 1 1 | 4 2 | 60 | | 0.368784 | | 1 1 | 7 2 | 63 | | 0.237854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.061095 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056294 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.061591 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.061591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056027 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281219 7.652365 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281220 7.652373 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 -106.912576839618225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0613 % Double Excitation Contribution : 7.9387 % ||T1||/||T2|| : 3.4054 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 | | 0.744122 | | 1 1 | 3 2 | 59 | | 0.494151 | | 1 1 | 6 2 | 62 | | -0.208989 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.057244 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.057244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056351 -------------------------- 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= 0.363695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2795304517 7.6064105196 2 0.3592125406 9.7746704556 3 0.3639889280 9.9046425682 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.914265921733772 @@ 1 2 -106.834583832824379 @@ 1 3 -106.829807445426098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution (+/-): 1.0913 % / 2.1127 % ||T1||/||T2|| : 5.4965 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 | | 0.755602 | | 1 1 | 3 2 | 59 | | 0.506226 | | 1 1 | 6 2 | 62 | | -0.213190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007829 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009516 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010982 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007384 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009342 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007234 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010355 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024602 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.012044 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025604 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020067 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012145 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014134 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007654 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009881 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015595 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007558 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016603 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013236 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007388 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009809 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007627 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013252 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014980 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022917 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026123 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023346 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026109 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026156 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029958 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024439 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028574 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014463 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016666 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014251 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016840 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008226 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009888 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008331 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010940 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008246 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009812 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014596 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017426 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014568 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016727 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.017377 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020468 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015408 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018411 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010408 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.012003 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009489 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011304 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007420 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007350 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007396 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009192 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013252 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014980 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022917 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026123 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023346 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026109 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026156 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029958 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024439 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028574 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014463 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016666 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014251 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016840 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008226 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009888 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008331 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010940 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008246 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009812 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014596 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017426 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014568 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016727 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.017377 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020468 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015408 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018411 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010408 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.012003 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009489 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011304 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007420 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007350 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007396 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.007160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1292 % Double Excitation Contribution (+/-): 1.0667 % / 1.8040 % ||T1||/||T2|| : 5.8167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.744430 | | 1 1 | 4 2 | 60 | | 0.357706 | | 1 1 | 7 2 | 63 | | 0.267992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.007525 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009039 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010493 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009439 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.008111 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.023146 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.012615 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025503 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.019821 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.013984 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012760 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007523 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.010442 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010825 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011663 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009174 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007411 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007191 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014237 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.012366 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022559 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.022416 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023605 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025463 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023458 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.025623 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.025013 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.028783 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.011189 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.013080 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007580 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.007969 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013685 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016133 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.007847 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.009437 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007811 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010352 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009915 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011090 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009187 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011801 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011210 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012638 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010749 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.013328 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006788 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007693 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007581 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.008590 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.007669 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.008046 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.009327 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007191 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014237 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.012366 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022559 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.022416 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023605 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025463 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023458 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.025623 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.025013 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.028783 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.011189 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.013080 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007580 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.007969 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013685 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016133 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.007847 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.009437 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007811 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010352 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009915 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011090 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009187 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011801 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011210 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012638 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010749 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.013328 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006788 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007693 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007581 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.008590 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.007669 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.008046 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.009327 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.007025 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.006953 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.006953 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.007196 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.007025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8793 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.006777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6968 % Double Excitation Contribution (+/-): 0.8773 % / 1.4259 % ||T1||/||T2|| : 6.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.274145 | | 2 2 | 1 1 | 113 | | 0.478718 | | 2 2 | 2 1 | 114 | | -0.368196 | | 3 3 | 1 1 | 144 | | 0.478718 | | 3 3 | 2 1 | 145 | | -0.368196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.008733 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.009493 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007365 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006191 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.009587 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.011579 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.007412 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011052 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.007473 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.010416 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009071 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.011006 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011389 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014719 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006658 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011081 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.006826 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.006328 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.011346 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.012566 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007963 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008826 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008562 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009618 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006313 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006924 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.006738 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006191 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.009587 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.011579 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.007412 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011052 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.007473 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.010416 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009071 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.011006 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011389 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014719 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006658 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011081 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.006826 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.006328 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011346 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.012566 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007963 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008826 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008562 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009618 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006313 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006924 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.006738 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009340 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014568 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016408 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019355 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010280 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.006309 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012246 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007185 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007021 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007699 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009909 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013456 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007846 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009153 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015731 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.018963 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008331 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016228 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012874 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016687 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014108 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015235 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016232 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.007850 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008298 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008328 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009669 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.018963 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008331 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.019749 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.013383 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006722 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015106 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008493 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011090 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011095 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007126 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006426 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006321 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007174 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.016228 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012874 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.013383 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006722 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008426 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007071 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016687 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014108 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015106 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008493 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007071 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009354 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015235 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016232 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011090 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011095 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.007850 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008298 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007126 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006426 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008328 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009669 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006321 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007174 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009340 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014568 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016408 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019355 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010280 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.006309 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012246 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007185 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007021 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007699 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009909 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013456 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007846 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.006070 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= 0.363989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279534 7.606504 2 0.359216 9.774755 3 0.363991 9.904707 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.829805075410235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution (+/-): 1.0913 % / 2.1127 % ||T1||/||T2|| : 5.4965 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 | | 0.755602 | | 1 1 | 3 2 | 59 | | 0.506225 | | 1 1 | 6 2 | 62 | | -0.213190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007829 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009516 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010982 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007384 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009342 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007234 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010355 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024602 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.012044 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025604 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020067 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012145 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014134 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007654 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009881 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015595 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007558 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016603 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013236 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007388 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009809 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007627 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013252 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014980 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022917 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026123 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023346 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026109 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026156 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029958 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024439 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028574 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014463 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016666 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014251 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016840 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008226 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009888 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008331 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010940 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008246 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009812 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014596 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017426 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014568 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016727 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.017377 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020468 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015408 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018411 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010408 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.012003 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009489 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011304 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007420 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007350 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007396 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009192 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013252 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014980 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022917 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026123 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023346 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026109 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026156 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029958 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024439 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028574 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014463 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016666 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014251 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016840 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008226 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009888 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008331 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010940 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008246 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009812 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014596 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017426 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014568 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016727 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.017377 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020468 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015408 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018411 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010408 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.012003 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009489 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011304 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007420 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007350 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007396 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.007160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1293 % Double Excitation Contribution (+/-): 1.0667 % / 1.8040 % ||T1||/||T2|| : 5.8167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.744410 | | 1 1 | 4 2 | 60 | | 0.357696 | | 1 1 | 7 2 | 63 | | 0.267986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.007525 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009039 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010492 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009439 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.008111 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.023145 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.012614 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025502 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.019820 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.013984 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012759 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007523 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.010442 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010824 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011662 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009174 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007411 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007191 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014237 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.012365 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022559 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.022415 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023604 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025462 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023457 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.025623 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.025012 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.028782 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.011189 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.013079 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007580 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.007969 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013684 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016132 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.007847 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.009437 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007811 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010352 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009914 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011089 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009186 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011801 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011210 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012638 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010748 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.013328 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006788 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007692 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007582 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.008591 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.007669 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.008046 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.009327 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007191 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014237 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.012365 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022559 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.022415 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023604 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025462 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023457 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.025623 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.025012 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.028782 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.011189 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.013079 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007580 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.007969 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013684 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016132 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.007847 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.009437 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007811 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010352 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009914 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011089 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009186 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011801 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011210 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012638 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010748 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.013328 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006788 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007692 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007582 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.008591 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.007669 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.008046 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.009327 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.007026 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.006954 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.006954 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.007197 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.007026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8793 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.006777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6968 % Double Excitation Contribution (+/-): 0.8773 % / 1.4259 % ||T1||/||T2|| : 6.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.274196 | | 2 2 | 1 1 | 113 | | 0.478707 | | 2 2 | 2 1 | 114 | | -0.368187 | | 3 3 | 1 1 | 144 | | 0.478707 | | 3 3 | 2 1 | 145 | | -0.368187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.008734 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.009495 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007366 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006190 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.009588 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.011581 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.007414 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011054 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.007474 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.010418 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009073 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.011008 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011388 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014719 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006658 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011081 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.006827 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.006328 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.011346 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.012566 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007963 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008825 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008562 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009618 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006313 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006924 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.006738 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006190 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.009588 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.011581 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.007414 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011054 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.007474 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.010418 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009073 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.011008 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011388 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014719 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006658 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011081 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.006827 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.006328 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011346 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.012566 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007963 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008825 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008562 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009618 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006313 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006924 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.006738 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009340 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014568 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016408 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019354 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010279 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.006309 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012246 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007185 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007021 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007699 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009909 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013455 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007846 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009152 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015730 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.018962 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008330 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016227 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012873 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016687 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014108 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015235 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016232 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.007850 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008297 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008328 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009668 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.018962 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008330 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.019749 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.013383 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006722 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015106 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008493 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011090 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011094 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007126 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006425 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006321 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007174 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.016227 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012873 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.013383 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006722 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008426 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007070 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016687 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014108 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015106 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008493 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007070 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009354 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015235 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016232 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011090 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011094 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.007850 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008297 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007126 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006425 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008328 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009668 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006321 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007174 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009340 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014568 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016408 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019354 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010279 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.006309 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012246 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007185 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007021 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007699 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009909 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013455 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007846 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.006071 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= 0.359216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279544 7.606787 2 0.359221 9.774895 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.834575576356173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8018 % Double Excitation Contribution (+/-): 1.0890 % / 2.1092 % ||T1||/||T2|| : 5.5016 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 | | 0.755628 | | 1 1 | 3 2 | 59 | | 0.506233 | | 1 1 | 6 2 | 62 | | -0.213176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007826 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009512 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010979 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007382 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009341 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007221 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010339 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024566 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.012033 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025585 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020057 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012140 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014130 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007651 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009879 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015574 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007550 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016590 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013229 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007384 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009806 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007618 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013227 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014952 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022879 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026081 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023311 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026073 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026123 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029923 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024418 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028553 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014453 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016654 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014246 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016834 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008224 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009886 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008330 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010939 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008233 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009796 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014575 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017401 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014548 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016707 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.017358 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020446 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015395 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018398 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010401 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011995 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009486 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011301 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007420 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007341 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007388 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009183 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013227 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014952 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022879 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026081 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023311 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026073 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026123 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029923 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024418 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028553 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014453 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016654 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014246 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016834 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008224 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009886 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008330 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010939 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008233 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009796 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014575 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017401 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014548 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016707 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.017358 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020446 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015395 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018398 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010401 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011995 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009486 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011301 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007420 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007341 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007388 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.007153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1339 % Double Excitation Contribution (+/-): 1.0647 % / 1.8014 % ||T1||/||T2|| : 5.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.744432 | | 1 1 | 4 2 | 60 | | 0.357709 | | 1 1 | 7 2 | 63 | | 0.267964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.007522 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009035 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010490 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009438 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.008101 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.023112 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.012602 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025483 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.019810 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.013979 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012756 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007520 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.010439 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010813 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011656 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009170 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007408 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007182 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014211 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.012343 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022522 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.022381 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023568 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025428 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023430 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.025595 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.024991 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.028762 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.011183 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.013072 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007576 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.007966 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013680 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016128 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.007845 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.009435 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007810 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010351 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009901 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011076 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009176 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011788 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011198 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012627 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010741 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.013321 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006785 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007692 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007571 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.008582 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.007663 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.008042 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.009323 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007182 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014211 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.012343 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022522 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.022381 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023568 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025428 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023430 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.025595 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.024991 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.028762 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.011183 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.013072 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007576 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.007966 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013680 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016128 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.007845 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.009435 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007810 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010351 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009901 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011076 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009176 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011788 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011198 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012627 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010741 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.013321 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006785 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007692 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007571 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.008582 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.007663 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.008042 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.009323 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.007022 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.006945 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.006945 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.007190 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.007022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8793 Printed all single excitations greater than 0.197113 Printed all double excitations greater than 0.006772 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279622 7.608912 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.914173994160819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9007 % Double Excitation Contribution (+/-): 1.0476 % / 2.0517 % ||T1||/||T2|| : 5.5915 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 | | 0.755918 | | 1 1 | 3 2 | 59 | | 0.506463 | | 1 1 | 6 2 | 62 | | -0.213243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007796 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009451 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010945 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007360 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009351 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010096 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024014 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.011855 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025271 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019924 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012083 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014078 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007044 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007639 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.007163 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009913 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015233 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007442 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016396 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013146 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007353 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009770 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007456 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012735 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014483 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022143 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025377 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.022676 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.025462 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025508 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029330 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024057 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028197 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014244 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016451 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014163 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016755 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008202 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009866 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008328 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010932 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007930 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009503 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014119 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016963 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014159 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016330 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016972 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020076 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015175 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018181 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010263 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011862 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009432 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011249 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007414 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007171 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007233 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009041 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012735 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014483 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022143 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025377 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.022676 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.025462 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025508 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029330 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024057 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028197 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014244 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016451 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014163 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016755 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008202 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009866 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008328 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010932 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007930 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009503 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014119 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016963 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014159 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016330 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016972 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020076 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015175 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018181 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010263 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011862 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009432 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011249 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007414 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007171 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007233 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.007042 ******************************************************************************* -------------------------- 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= 0.385660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3037394131 8.2651698690 2 0.3518984517 9.5756439722 3 0.3851294063 10.4799042441 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.890056960357612 @@ 2 2 -106.841897921733121 @@ 2 3 -106.808666967183470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2853 % Double Excitation Contribution : 7.7147 % ||T1||/||T2|| : 3.4587 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 | | 0.749106 | | 1 2 | 3 1 | 65 | | 0.489160 | | 1 2 | 6 1 | 68 | | -0.202405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.055565 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064363 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2076 % Double Excitation Contribution : 7.7924 % ||T1||/||T2|| : 3.4399 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 | | 0.754089 | | 2 1 | 2 2 | 33 | | -0.511704 | | 2 1 | 3 2 | 34 | | 0.211372 | | 2 1 | 4 2 | 35 | | -0.196134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056758 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058383 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192050 Printed all double excitations greater than 0.055830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6904 % Double Excitation Contribution : 7.3096 % ||T1||/||T2|| : 3.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.798715 | | 1 2 | 4 1 | 66 | | -0.376398 | | 1 2 | 7 1 | 69 | | -0.235374 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.060491 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060960 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.068595 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.057669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054072 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= 0.385129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303738 8.265143 2 0.351897 9.575610 3 0.385128 10.479871 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.808668181377655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2853 % Double Excitation Contribution : 7.7147 % ||T1||/||T2|| : 3.4587 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 | | 0.749106 | | 1 2 | 3 1 | 65 | | 0.489160 | | 1 2 | 6 1 | 68 | | -0.202405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.055565 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064363 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2076 % Double Excitation Contribution : 7.7924 % ||T1||/||T2|| : 3.4399 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 | | 0.754089 | | 2 1 | 2 2 | 33 | | -0.511704 | | 2 1 | 3 2 | 34 | | 0.211372 | | 2 1 | 4 2 | 35 | | -0.196134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056758 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058383 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192050 Printed all double excitations greater than 0.055830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6904 % Double Excitation Contribution : 7.3096 % ||T1||/||T2|| : 3.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.798715 | | 1 2 | 4 1 | 66 | | -0.376399 | | 1 2 | 7 1 | 69 | | -0.235374 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.060491 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060960 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.068595 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.057669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054072 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= 0.351897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303744 8.265285 2 0.351926 9.576383 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.841870749178696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3585 % Double Excitation Contribution : 7.6415 % ||T1||/||T2|| : 3.4766 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 | | 0.749435 | | 1 2 | 3 1 | 65 | | 0.489340 | | 1 2 | 6 1 | 68 | | -0.202451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064002 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2896 % Double Excitation Contribution : 7.7104 % ||T1||/||T2|| : 3.4597 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 | | 0.754512 | | 2 1 | 2 2 | 33 | | -0.511851 | | 2 1 | 3 2 | 34 | | 0.211471 | | 2 1 | 4 2 | 35 | | -0.196108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056300 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058101 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192135 Printed all double excitations greater than 0.055535 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303749 8.265418 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.890047858577901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4572 % Double Excitation Contribution : 7.5428 % ||T1||/||T2|| : 3.5011 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 | | 0.749866 | | 1 2 | 3 1 | 65 | | 0.489575 | | 1 2 | 6 1 | 68 | | -0.202524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063514 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.192309 Printed all double excitations greater than 0.054928 ******************************************************************************* -------------------------- 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= 0.382888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012299397 8.1968836235 2 0.3501463885 9.5279679070 3 0.3827308519 10.4146362606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.892566433779351 @@ 2 2 -106.843649984943994 @@ 2 3 -106.811065521515587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3611 % Double Excitation Contribution (+/-): 0.7359 % / 1.9031 % ||T1||/||T2|| : 6.0741 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 | | 0.756024 | | 1 2 | 3 1 | 65 | | 0.500789 | | 1 2 | 6 1 | 68 | | -0.208674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019738 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015491 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009630 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010353 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007850 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014498 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025648 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.027178 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030874 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.031123 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018440 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009062 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019803 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011583 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011305 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006784 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013071 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007696 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007565 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007548 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.009030 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013438 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016074 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013399 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015468 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.016142 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.019019 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014236 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016820 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009728 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011300 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008796 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010610 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007473 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006880 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006759 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008655 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007706 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013583 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008775 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007933 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009247 | | 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006530 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008767 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010191 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007320 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008502 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012317 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013934 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021358 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024307 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021826 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.024456 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024502 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028018 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022933 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026463 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013549 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015726 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006907 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013347 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015951 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007625 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009198 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007680 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009130 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006671 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006965 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007918 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013025 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012538 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010082 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007269 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008515 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018561 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011240 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006926 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008518 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017537 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.011038 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006780 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006854 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.021067 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009419 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006944 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.009147 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016444 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.017186 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020366 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019828 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012829 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007530 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007617 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution (+/-): 0.9227 % / 1.9668 % ||T1||/||T2|| : 5.7972 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 | | 0.760194 | | 2 1 | 2 2 | 33 | | -0.532700 | | 2 1 | 3 2 | 34 | | 0.225670 | | 2 1 | 4 2 | 35 | | -0.214298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013753 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014292 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024443 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.021152 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026139 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022689 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027984 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025220 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029131 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.012581 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014879 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014248 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016599 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008238 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009737 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008318 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010767 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013644 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014559 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023084 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024950 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.024113 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026307 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025309 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028086 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025303 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029003 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012896 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014870 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006829 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014107 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016528 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008101 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009686 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008140 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010698 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007854 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015837 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010262 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016381 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012767 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019535 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016007 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018869 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009279 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011340 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009886 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011400 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007065 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007442 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008406 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009600 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025869 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012436 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026073 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020080 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013175 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013502 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007357 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007466 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007514 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008840 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009584 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015470 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016883 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015238 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016912 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017770 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019713 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016215 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018864 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.009967 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.011245 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009651 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011312 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007448 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007786 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010152 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4149 % Double Excitation Contribution (+/-): 0.7296 % / 1.8555 % ||T1||/||T2|| : 6.1387 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 | | -0.213810 | | 1 2 | 2 1 | 64 | | 0.792809 | | 1 2 | 4 1 | 66 | | -0.399092 | | 1 2 | 7 1 | 69 | | -0.258372 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 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= 0.382731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301228 8.196844 2 0.350145 9.527924 3 0.382729 10.414599 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.811066904129603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3611 % Double Excitation Contribution (+/-): 0.7359 % / 1.9031 % ||T1||/||T2|| : 6.0741 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 | | 0.756024 | | 1 2 | 3 1 | 65 | | 0.500789 | | 1 2 | 6 1 | 68 | | -0.208674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019738 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015491 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009630 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010353 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007850 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014498 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025648 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.027178 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030874 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.031123 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018440 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009062 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019803 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011583 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011305 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006784 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013071 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007696 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007565 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007548 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.009030 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013438 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016074 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013399 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015468 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.016142 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.019019 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014236 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016820 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009728 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011300 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008796 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010610 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007473 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006880 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006759 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008655 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007706 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013583 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008775 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007933 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009247 | | 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006530 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008767 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010191 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007320 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008502 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012317 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013934 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021358 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024307 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021826 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.024456 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024502 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028018 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022933 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026463 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013549 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015726 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006907 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013347 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015951 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007625 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009198 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007680 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009130 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006671 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006965 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007918 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013025 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012538 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010082 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007269 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008515 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018561 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011240 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006926 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008518 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017537 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.011038 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006780 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006854 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.021067 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009419 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006944 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.009147 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016444 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.017186 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020366 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019828 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012829 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007530 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007617 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution (+/-): 0.9227 % / 1.9668 % ||T1||/||T2|| : 5.7972 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 | | 0.760194 | | 2 1 | 2 2 | 33 | | -0.532700 | | 2 1 | 3 2 | 34 | | 0.225670 | | 2 1 | 4 2 | 35 | | -0.214298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013753 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014292 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024443 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.021152 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026139 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022689 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027984 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025220 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029131 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.012581 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014879 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014248 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016599 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008238 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009737 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008318 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010767 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013644 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014559 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023084 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024950 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.024113 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026307 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025309 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028086 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025303 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029003 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012896 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014870 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006829 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014107 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016528 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008101 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009686 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008140 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010698 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007854 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015837 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010262 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016381 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012767 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019535 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016007 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018869 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009279 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011340 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009886 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011400 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007065 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007442 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008406 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009600 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025869 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012436 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026073 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020080 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013175 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013502 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007357 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007466 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007514 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008840 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009584 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015470 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016883 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015238 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016912 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017770 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019713 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016215 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018864 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.009967 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.011245 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009651 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011312 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007448 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007786 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010152 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4149 % Double Excitation Contribution (+/-): 0.7296 % / 1.8555 % ||T1||/||T2|| : 6.1387 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 | | -0.213809 | | 1 2 | 2 1 | 64 | | 0.792809 | | 1 2 | 4 1 | 66 | | -0.399092 | | 1 2 | 7 1 | 69 | | -0.258373 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 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= 0.350145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301214 8.196458 2 0.350156 9.528221 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 -106.843640695310725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3890 % Double Excitation Contribution (+/-): 0.7264 % / 1.8846 % ||T1||/||T2|| : 6.1073 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 | | 0.756153 | | 1 2 | 3 1 | 65 | | 0.500855 | | 1 2 | 6 1 | 68 | | -0.208685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019630 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015446 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009607 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010337 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007862 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014358 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025435 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026986 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030693 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.031008 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018379 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009047 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019776 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011577 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011306 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006775 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013054 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007691 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007564 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007450 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008931 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013289 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015926 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013269 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015339 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.016015 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.018894 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014161 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016745 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009684 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011256 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008779 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010592 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007380 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006824 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006711 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008608 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007695 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013536 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008745 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007911 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009231 | | 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006518 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008746 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010180 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007325 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008513 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012149 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013771 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021108 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024063 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021604 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.024241 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024294 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027816 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022808 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026340 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013483 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015660 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006895 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013322 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015925 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007620 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009193 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007682 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009131 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006628 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006927 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007892 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012898 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012473 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010054 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007257 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008471 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018347 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011115 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006905 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008449 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017426 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.010970 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006683 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006784 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020852 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009354 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006916 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.009061 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016313 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.017068 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020252 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019757 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012789 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007505 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007613 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1439 % Double Excitation Contribution (+/-): 0.9104 % / 1.9457 % ||T1||/||T2|| : 5.8320 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 | | 0.760414 | | 2 1 | 2 2 | 33 | | -0.532720 | | 2 1 | 3 2 | 34 | | 0.225723 | | 2 1 | 4 2 | 35 | | -0.214228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007080 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009439 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007774 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010815 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009485 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013566 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014116 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024169 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.020927 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.025894 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022483 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027758 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025075 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028986 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.012515 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014809 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006767 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014221 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016573 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008234 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009733 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008322 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010769 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013451 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014374 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022797 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024673 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023858 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026058 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025076 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027857 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025158 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028857 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012826 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014801 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006817 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014080 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016502 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008097 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009682 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008144 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010701 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016450 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007691 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017083 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013467 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008046 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009676 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007746 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015681 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010161 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016244 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012666 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019401 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015920 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018783 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009233 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011290 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009863 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011379 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006935 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007038 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007409 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008302 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009514 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025634 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012364 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.025945 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020027 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013150 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013483 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.006772 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007353 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.006785 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007455 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007510 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008728 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009479 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015302 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016722 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015092 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016770 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017627 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019574 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016128 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018776 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.009916 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.011195 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009630 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011291 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007445 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007765 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010170 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.006760 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301189 8.195782 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.892606901315574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4285 % Double Excitation Contribution (+/-): 0.7127 % / 1.8588 % ||T1||/||T2|| : 6.1553 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 | | 0.756287 | | 1 2 | 3 1 | 65 | | 0.500928 | | 1 2 | 6 1 | 68 | | -0.208712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019477 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015382 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009575 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010315 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007875 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014159 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025134 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026714 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030434 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.030845 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018289 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009026 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019735 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011565 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011303 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006766 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013029 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007683 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007563 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007301 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008790 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013066 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015715 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013075 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015155 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.015826 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.018717 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014051 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016640 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009617 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011193 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008752 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010567 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007246 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006741 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006637 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008540 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007680 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013469 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008706 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007876 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009209 | | 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006503 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008718 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010163 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007330 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008525 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011905 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013544 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020744 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023724 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021284 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.023939 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023989 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027530 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022622 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026163 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013378 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015561 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006879 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013277 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015882 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007607 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009180 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007678 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009128 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006568 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006873 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007856 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012712 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012381 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010016 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007243 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008409 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018040 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010930 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006876 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008350 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017269 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.010876 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006541 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006688 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020546 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009267 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006878 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008942 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016129 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016903 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020092 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019659 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012731 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007471 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007605 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | -0.006470 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.006414 ******************************************************************************* -------------------------- 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= 0.385660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3037394131 8.2651698690 2 0.3518984517 9.5756439722 3 0.3851294063 10.4799042441 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.890056960357640 @@ 3 2 -106.841897921733121 @@ 3 3 -106.808666967183498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2853 % Double Excitation Contribution : 7.7147 % ||T1||/||T2|| : 3.4587 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 | | 0.749106 | | 1 3 | 3 1 | 81 | | 0.489160 | | 1 3 | 6 1 | 84 | | -0.202405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.055565 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064363 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2076 % Double Excitation Contribution : 7.7924 % ||T1||/||T2|| : 3.4399 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 | | 0.754089 | | 3 1 | 2 2 | 33 | | -0.511704 | | 3 1 | 3 2 | 34 | | 0.211372 | | 3 1 | 4 2 | 35 | | -0.196134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057616 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056758 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192050 Printed all double excitations greater than 0.055830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6904 % Double Excitation Contribution : 7.3096 % ||T1||/||T2|| : 3.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.798715 | | 1 3 | 4 1 | 82 | | -0.376398 | | 1 3 | 7 1 | 85 | | -0.235374 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.057669 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.060491 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060960 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.068595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054072 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= 0.385129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303738 8.265143 2 0.351897 9.575610 3 0.385128 10.479871 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.808668181377683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2853 % Double Excitation Contribution : 7.7147 % ||T1||/||T2|| : 3.4587 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 | | 0.749106 | | 1 3 | 3 1 | 81 | | 0.489160 | | 1 3 | 6 1 | 84 | | -0.202405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.055565 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064363 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2076 % Double Excitation Contribution : 7.7924 % ||T1||/||T2|| : 3.4399 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 | | 0.754089 | | 3 1 | 2 2 | 33 | | -0.511704 | | 3 1 | 3 2 | 34 | | 0.211372 | | 3 1 | 4 2 | 35 | | -0.196134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057616 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056758 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192050 Printed all double excitations greater than 0.055830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6904 % Double Excitation Contribution : 7.3096 % ||T1||/||T2|| : 3.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.798715 | | 1 3 | 4 1 | 82 | | -0.376399 | | 1 3 | 7 1 | 85 | | -0.235374 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.057669 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.060491 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060960 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.068595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054072 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= 0.351897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303744 8.265285 2 0.351926 9.576383 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.841870749178696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3585 % Double Excitation Contribution : 7.6415 % ||T1||/||T2|| : 3.4766 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 | | 0.749435 | | 1 3 | 3 1 | 81 | | 0.489340 | | 1 3 | 6 1 | 84 | | -0.202451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064002 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2896 % Double Excitation Contribution : 7.7104 % ||T1||/||T2|| : 3.4597 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 | | 0.754512 | | 3 1 | 2 2 | 33 | | -0.511851 | | 3 1 | 3 2 | 34 | | 0.211471 | | 3 1 | 4 2 | 35 | | -0.196108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057330 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056300 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192135 Printed all double excitations greater than 0.055535 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303749 8.265418 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.890047858577930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4572 % Double Excitation Contribution : 7.5428 % ||T1||/||T2|| : 3.5011 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 | | 0.749866 | | 1 3 | 3 1 | 81 | | 0.489575 | | 1 3 | 6 1 | 84 | | -0.202524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063514 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.192309 Printed all double excitations greater than 0.054928 ******************************************************************************* -------------------------- 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= 0.382888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012299397 8.1968836235 2 0.3501463885 9.5279679070 3 0.3827308519 10.4146362606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.892566433779379 @@ 3 2 -106.843649984943994 @@ 3 3 -106.811065521515602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3611 % Double Excitation Contribution (+/-): 0.7359 % / 1.9031 % ||T1||/||T2|| : 6.0741 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 | | 0.756024 | | 1 3 | 3 1 | 81 | | 0.500789 | | 1 3 | 6 1 | 84 | | -0.208674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008767 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010191 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007320 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013934 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024307 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.024456 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028018 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026463 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015726 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006907 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015951 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009198 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009130 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014498 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025648 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.027178 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030874 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.031123 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018440 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009062 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019803 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011583 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011305 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013025 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012538 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010082 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007269 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012829 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013071 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007696 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007565 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007473 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006926 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008502 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006944 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018561 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011240 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007617 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006780 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006854 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.021067 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009419 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019738 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015491 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009630 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010353 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007850 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006671 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006965 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007918 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006784 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.009030 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016074 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015468 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.019019 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016820 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011300 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010610 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.009147 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016444 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.017186 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020366 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019828 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006880 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008655 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008515 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007530 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008518 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017537 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.011038 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007706 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013583 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008775 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007933 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009247 | | 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006530 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007617 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021826 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022933 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014236 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013347 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008796 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012317 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007548 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013399 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013549 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009728 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007625 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007680 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021358 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013438 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024502 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.016142 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution (+/-): 0.9227 % / 1.9668 % ||T1||/||T2|| : 5.7972 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 | | 0.760194 | | 3 1 | 2 2 | 33 | | -0.532700 | | 3 1 | 3 2 | 34 | | 0.225670 | | 3 1 | 4 2 | 35 | | -0.214298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014559 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024950 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026307 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028086 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029003 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014870 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006829 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016528 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009686 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010698 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013753 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014292 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024443 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.021152 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026139 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022689 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027984 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025220 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029131 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012581 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014879 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014248 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016599 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008238 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009737 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008318 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010767 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009584 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016883 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016912 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019713 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018864 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011245 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011312 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007442 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007065 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007448 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008406 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009600 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025869 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012436 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026073 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020080 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013175 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013502 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007357 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010152 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007466 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007854 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015837 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010262 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016381 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012767 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019535 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016007 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018869 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009279 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.011340 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009886 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011400 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007514 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007719 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007786 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025303 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.012896 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014107 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008101 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008140 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008840 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015470 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015238 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017770 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016215 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.009967 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009651 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013644 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023084 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.024113 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4149 % Double Excitation Contribution (+/-): 0.7296 % / 1.8555 % ||T1||/||T2|| : 6.1387 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 | | -0.213810 | | 1 3 | 2 1 | 80 | | 0.792809 | | 1 3 | 4 1 | 82 | | -0.399092 | | 1 3 | 7 1 | 85 | | -0.258372 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 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= 0.382731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301228 8.196844 2 0.350145 9.527924 3 0.382729 10.414599 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.811066904129618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3611 % Double Excitation Contribution (+/-): 0.7359 % / 1.9031 % ||T1||/||T2|| : 6.0741 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 | | 0.756024 | | 1 3 | 3 1 | 81 | | 0.500789 | | 1 3 | 6 1 | 84 | | -0.208674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008767 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010191 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007320 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013934 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024307 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.024456 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028018 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026463 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015726 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006907 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015951 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009198 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009130 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014498 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025648 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.027178 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030874 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.031123 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018440 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009062 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019803 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011583 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011305 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013025 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012538 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010082 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007269 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012829 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013071 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007696 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007565 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007473 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006926 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008502 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006944 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018561 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011240 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007617 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006780 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006854 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.021067 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009419 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019738 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015491 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009630 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010353 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007850 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006671 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006965 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007918 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006784 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.009030 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016074 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015468 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.019019 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016820 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011300 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010610 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.009147 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016444 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.017186 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020366 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019828 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006880 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008655 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008515 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007530 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008518 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017537 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.011038 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007706 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013583 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008775 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007933 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009247 | | 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006530 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007617 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021826 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022933 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014236 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013347 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008796 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012317 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007548 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013399 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013549 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009728 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007625 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007680 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021358 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013438 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024502 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.016142 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution (+/-): 0.9227 % / 1.9668 % ||T1||/||T2|| : 5.7972 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 | | 0.760194 | | 3 1 | 2 2 | 33 | | -0.532700 | | 3 1 | 3 2 | 34 | | 0.225670 | | 3 1 | 4 2 | 35 | | -0.214298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014559 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024950 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026307 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028086 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029003 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014870 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006829 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016528 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009686 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010698 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013753 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014292 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024443 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.021152 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026139 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022689 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027984 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025220 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029131 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012581 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014879 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014248 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016599 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008238 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009737 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008318 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010767 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009584 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016883 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016912 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019713 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018864 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011245 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011312 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007442 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007065 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007448 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008406 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009600 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025869 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012436 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026073 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020080 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013175 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013502 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007357 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010152 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007466 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007854 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015837 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010262 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016381 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012767 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019535 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016007 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018869 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009279 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.011340 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009886 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011400 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007514 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007719 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007786 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025303 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.012896 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014107 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008101 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008140 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008840 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015470 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015238 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017770 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016215 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.009967 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009651 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013644 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023084 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.024113 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4149 % Double Excitation Contribution (+/-): 0.7296 % / 1.8555 % ||T1||/||T2|| : 6.1387 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 | | -0.213809 | | 1 3 | 2 1 | 80 | | 0.792809 | | 1 3 | 4 1 | 82 | | -0.399092 | | 1 3 | 7 1 | 85 | | -0.258373 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 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= 0.350145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301214 8.196458 2 0.350156 9.528221 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 -106.843640695310725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3890 % Double Excitation Contribution (+/-): 0.7264 % / 1.8846 % ||T1||/||T2|| : 6.1073 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 | | 0.756153 | | 1 3 | 3 1 | 81 | | 0.500855 | | 1 3 | 6 1 | 84 | | -0.208685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008746 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010180 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007325 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013771 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024063 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.024241 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027816 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026340 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015660 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006895 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015925 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009193 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009131 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014358 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025435 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026986 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030693 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.031008 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018379 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009047 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019776 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011577 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011306 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012898 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012473 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010054 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007257 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012789 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013054 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007691 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007564 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007380 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006905 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008513 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006916 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018347 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011115 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007613 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006683 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006784 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020852 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009354 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019630 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015446 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009607 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010337 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007862 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006628 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006927 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007892 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006775 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008931 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015926 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015339 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.018894 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016745 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011256 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010592 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.009061 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016313 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.017068 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020252 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019757 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006824 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008608 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008471 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007505 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008449 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017426 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.010970 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007695 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013536 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008745 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007911 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009231 | | 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006518 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007613 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021604 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022808 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014161 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013322 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008779 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012149 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007450 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013269 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013483 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009684 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007620 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007682 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021108 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013289 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024294 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.016015 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1439 % Double Excitation Contribution (+/-): 0.9104 % / 1.9457 % ||T1||/||T2|| : 5.8320 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 | | 0.760414 | | 3 1 | 2 2 | 33 | | -0.532720 | | 3 1 | 3 2 | 34 | | 0.225723 | | 3 1 | 4 2 | 35 | | -0.214228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007080 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009439 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007774 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010815 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009485 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014374 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024673 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026058 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027857 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028857 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014801 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006817 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016502 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009682 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010701 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013566 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014116 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024169 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.020927 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.025894 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022483 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027758 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025075 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028986 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012515 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014809 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006767 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014221 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016573 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008234 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009733 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008322 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010769 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016450 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007691 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017083 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013467 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008046 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009676 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009479 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016722 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016770 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019574 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018776 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011195 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011291 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006935 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007409 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007038 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007445 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008302 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009514 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025634 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012364 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.025945 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020027 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013150 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013483 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.006772 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007353 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.006785 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010170 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007455 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007746 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015681 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010161 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016244 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012666 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019401 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015920 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018783 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009233 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.011290 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009863 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011379 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007510 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007695 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007765 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025158 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.012826 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014080 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008097 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008144 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008728 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015302 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015092 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017627 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016128 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.009916 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009630 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013451 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022797 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.023858 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.006760 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301189 8.195782 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.892606901315602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4285 % Double Excitation Contribution (+/-): 0.7127 % / 1.8588 % ||T1||/||T2|| : 6.1553 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 | | 0.756287 | | 1 3 | 3 1 | 81 | | 0.500928 | | 1 3 | 6 1 | 84 | | -0.208712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008718 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010163 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007330 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013544 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023724 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.023939 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027530 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026163 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015561 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006879 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015882 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009180 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009128 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014159 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025134 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026714 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030434 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.030845 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018289 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009026 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019735 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011565 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011303 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012712 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012381 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010016 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007243 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012731 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013029 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007683 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007563 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007246 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006876 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008525 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006878 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018040 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010930 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007605 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006541 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006688 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020546 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009267 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019477 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015382 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009575 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010315 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007875 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006568 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006873 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007856 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006766 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008790 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015715 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015155 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.018717 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016640 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011193 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010567 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008942 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016129 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016903 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020092 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019659 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006741 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008540 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008409 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007471 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008350 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017269 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.010876 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007680 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013469 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008706 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | -0.006470 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007876 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009209 | | 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006503 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007605 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021284 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022622 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014051 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013277 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008752 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011905 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007301 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013075 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013378 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009617 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007607 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007678 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020744 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013066 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023989 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.015826 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.006414 ******************************************************************************* -------------------------- 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= 0.445208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3723148170 10.1312015328 2 0.3737466635 10.1701640573 3 0.4446456809 12.0994244607 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.821481556423493 @@ 4 2 -106.820049709948819 @@ 4 3 -106.749150692521766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5826 % Double Excitation Contribution : 7.4174 % ||T1||/||T2|| : 3.5329 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 | | 0.534541 | | 2 3 | 2 1 | 65 | | -0.363005 | | 3 2 | 1 1 | 33 | | 0.534541 | | 3 2 | 2 1 | 34 | | -0.363005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012262 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015331 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013489 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011476 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014964 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025286 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025637 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029703 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011932 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011142 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014141 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021703 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037182 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039778 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043128 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045110 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024288 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014214 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027712 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016107 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015591 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012378 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029004 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017638 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018520 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014933 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023873 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022993 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026790 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031106 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014578 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028484 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021844 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020705 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034277 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035887 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037984 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038651 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019992 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011256 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022264 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012773 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012607 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018647 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017740 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014039 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024630 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015218 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015018 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.031106 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014578 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021703 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037182 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039778 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043128 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.045110 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024288 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014214 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027712 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016107 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015591 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012378 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018647 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017740 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014039 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025286 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025637 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029703 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029004 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017638 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018520 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028484 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021844 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015331 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013489 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011476 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014933 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012262 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014141 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020705 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034277 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035887 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037984 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038651 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019992 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011256 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022264 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012773 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012607 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023873 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022993 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026790 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024630 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015218 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015018 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014964 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011932 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.010894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7704 % Double Excitation Contribution : 7.2296 % ||T1||/||T2|| : 3.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.537584 | | 2 3 | 2 1 | 65 | | 0.360862 | | 3 2 | 1 1 | 33 | | 0.537584 | | 3 2 | 2 1 | 34 | | -0.360862 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010882 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010882 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010882 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010882 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012304 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015413 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013557 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011530 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012459 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023438 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024522 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028783 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011289 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014203 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020737 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036569 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039568 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042963 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045160 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024270 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014285 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027758 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016132 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015612 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028396 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017291 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018214 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014655 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023438 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022722 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026449 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010838 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031288 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014660 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028644 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021956 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020737 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034373 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.036035 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038161 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038886 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.020116 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011359 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022411 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012861 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012706 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018511 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017610 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013930 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024498 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015126 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014964 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010838 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031288 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.014660 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020737 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036569 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039568 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042963 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.045160 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024270 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.014285 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027758 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016132 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015612 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012412 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.018511 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017610 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013930 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023438 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024522 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028783 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.028396 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017291 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018214 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.028644 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021956 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015413 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013557 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011530 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014655 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012304 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014203 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020737 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034373 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.036035 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038161 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038886 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.020116 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011359 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022411 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012861 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012706 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023438 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022722 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026449 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.024498 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015126 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014964 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012459 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.010755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5611 % Double Excitation Contribution : 7.4389 % ||T1||/||T2|| : 3.5274 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 | | 0.394650 | | 2 3 | 2 1 | 65 | | 0.510621 | | 2 3 | 4 1 | 67 | | 0.202035 | | 3 2 | 1 1 | 33 | | 0.394652 | | 3 2 | 2 1 | 34 | | 0.510623 | | 3 2 | 4 1 | 36 | | 0.202036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012885 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011579 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013446 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.018727 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035768 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036455 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.041556 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012474 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.017118 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014576 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015231 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016472 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026915 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.030618 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031160 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034651 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.016897 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011914 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020731 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012005 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011584 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.041923 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.023993 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012659 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026369 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.015364 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014871 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011572 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016316 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.033639 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032234 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037099 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.016120 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012008 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025170 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.012043 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022433 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016846 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015771 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023819 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027821 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026615 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029793 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.013243 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016510 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.027971 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013013 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.026200 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020505 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013639 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.013229 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.035522 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.020270 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021243 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.012223 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012039 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015016 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025169 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.012043 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016472 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026915 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030618 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031160 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034650 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.016896 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011914 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020731 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012005 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011584 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.027971 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013013 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.026200 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020504 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013639 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.013229 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035768 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036454 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.041556 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.041922 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.023993 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012659 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026369 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.015364 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014870 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011572 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022433 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016846 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012885 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011579 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013446 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016316 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015231 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.016120 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012008 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015771 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023819 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.027821 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026615 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029792 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013243 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016510 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.033639 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032234 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037099 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.035522 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.020270 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021243 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.012223 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012039 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018727 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015016 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012474 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.017118 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.192417 Printed all double excitations greater than 0.010910 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= 0.444646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372314 10.131176 2 0.373746 10.170137 3 0.444644 12.099391 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.749151915628659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5826 % Double Excitation Contribution : 7.4174 % ||T1||/||T2|| : 3.5329 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 | | 0.534542 | | 2 3 | 2 1 | 65 | | -0.363004 | | 3 2 | 1 1 | 33 | | 0.534542 | | 3 2 | 2 1 | 34 | | -0.363004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012262 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015331 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013489 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011476 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014964 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025286 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025637 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029703 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011932 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011142 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014141 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021703 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037182 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039778 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043128 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045110 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024288 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014214 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027712 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016107 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015591 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012378 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029004 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017638 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018520 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014933 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023873 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022993 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026790 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031106 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014578 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028485 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021844 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020705 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034277 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035887 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037984 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038651 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019992 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011256 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022264 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012773 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012607 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018647 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017740 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014038 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024630 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015218 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015018 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.031106 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014578 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021703 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037182 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039778 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043128 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.045110 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024288 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014214 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027712 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016108 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015591 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012378 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018647 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017740 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014038 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025286 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025637 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029703 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029004 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017638 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018520 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028485 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021844 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015331 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013489 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011476 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014933 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012262 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014141 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020705 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034277 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035887 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037984 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038651 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019992 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011256 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022264 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012773 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012607 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023873 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022993 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026790 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024630 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015218 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015018 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014964 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011932 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.010894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7704 % Double Excitation Contribution : 7.2296 % ||T1||/||T2|| : 3.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.537584 | | 2 3 | 2 1 | 65 | | 0.360862 | | 3 2 | 1 1 | 33 | | 0.537584 | | 3 2 | 2 1 | 34 | | -0.360862 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010882 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010882 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010882 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010882 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012304 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015413 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013557 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011530 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012459 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023438 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024522 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028783 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011289 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014203 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020737 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036569 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039568 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042963 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045160 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024270 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014285 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027758 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016132 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015612 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028396 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017291 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018214 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014655 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023438 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022722 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026449 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010838 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031288 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014660 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028644 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021956 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020737 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034373 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.036035 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038161 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038886 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.020116 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011359 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022411 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012861 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012706 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018511 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017610 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013930 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024498 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015126 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014964 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010838 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031288 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.014660 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020737 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036569 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039568 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042963 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.045160 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024270 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.014285 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027758 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016132 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015612 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012412 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.018511 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017610 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013930 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023438 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024522 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028783 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.028396 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017291 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018214 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.028644 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021956 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015413 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013557 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011530 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014655 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012304 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014203 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020737 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034373 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.036035 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038161 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038886 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.020116 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011359 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022411 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012861 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012706 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023438 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022722 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026449 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.024498 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015126 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014964 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012459 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.010755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5611 % Double Excitation Contribution : 7.4389 % ||T1||/||T2|| : 3.5274 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 | | 0.394648 | | 2 3 | 2 1 | 65 | | 0.510622 | | 2 3 | 4 1 | 67 | | 0.202035 | | 3 2 | 1 1 | 33 | | 0.394650 | | 3 2 | 2 1 | 34 | | 0.510625 | | 3 2 | 4 1 | 36 | | 0.202036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012885 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011579 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013446 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.018727 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035768 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036455 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.041556 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012474 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.017118 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014576 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015231 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016472 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026915 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.030618 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031160 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034650 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.016896 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011914 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020731 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012005 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011584 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.041923 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.023994 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012659 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026369 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.015364 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014871 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011572 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016316 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.033639 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032234 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037099 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.016120 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012008 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025169 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.012043 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022433 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016846 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015771 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023819 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027821 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026615 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029792 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.013243 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016510 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.027971 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013013 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.026200 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020505 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013639 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.013229 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.035522 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.020270 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021243 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.012223 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012039 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015016 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025169 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.012043 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016472 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026915 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030618 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031160 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034650 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.016896 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011914 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020731 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012005 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011584 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.027971 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013013 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.026200 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020504 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013639 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.013229 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035768 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036455 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.041556 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.041922 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.023993 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012659 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026369 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.015364 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014871 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011572 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022432 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016846 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012885 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011579 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013446 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016316 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015231 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.016120 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012008 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015771 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023819 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.027821 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026615 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029792 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013243 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016510 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.033639 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032234 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037099 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.035522 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.020270 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021243 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.012223 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012039 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018727 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015016 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012474 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.017118 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.192417 Printed all double excitations greater than 0.010910 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= 0.373746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372302 10.130849 2 0.373727 10.169617 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.820069823719223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7177 % Double Excitation Contribution : 7.2823 % ||T1||/||T2|| : 3.5682 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 | | 0.535057 | | 2 3 | 2 1 | 65 | | -0.363181 | | 3 2 | 1 1 | 33 | | 0.535057 | | 3 2 | 2 1 | 34 | | -0.363181 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010798 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010798 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012207 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015258 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013454 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011512 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014785 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024974 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025332 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029416 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011874 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011087 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014113 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021327 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036590 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039224 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042622 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044786 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024127 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014166 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027646 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016094 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015596 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028816 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017535 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018475 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010811 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014728 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023526 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022658 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026479 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030456 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014380 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028166 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021714 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020276 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033608 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035269 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037421 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038293 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019816 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011211 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022192 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012758 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012611 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018285 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017559 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013960 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024429 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015105 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014970 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030456 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014380 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021327 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036590 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039224 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042622 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044786 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024127 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014166 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027646 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016094 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015596 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012412 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018285 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017559 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013960 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024974 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025332 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029416 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.028816 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017535 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018475 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010811 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028166 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021714 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015258 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013454 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011512 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014728 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012207 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014113 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020276 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033608 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035269 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037421 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038293 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019816 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011211 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022192 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012758 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012611 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023526 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022658 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026479 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024429 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015105 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014970 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014785 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011874 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.010794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9083 % Double Excitation Contribution : 7.0917 % ||T1||/||T2|| : 3.6195 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 | | -0.538102 | | 2 3 | 2 1 | 65 | | 0.361025 | | 3 2 | 1 1 | 33 | | 0.538102 | | 3 2 | 2 1 | 34 | | -0.361025 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010876 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010876 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010876 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010876 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012248 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015341 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013522 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011568 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012192 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023076 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024203 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028484 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011239 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014176 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020298 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035938 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039000 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042448 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044832 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024108 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014236 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027693 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016120 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015620 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012447 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028207 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017184 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018167 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014441 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023076 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022380 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026128 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030634 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014463 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028323 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021828 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020298 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033689 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035406 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037588 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038522 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019938 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011314 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022340 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012847 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012711 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018153 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017430 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013853 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024294 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015010 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014914 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.030634 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.014463 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020298 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035938 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039000 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042448 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.044832 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024108 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.014236 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027693 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016120 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015620 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012447 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.018153 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017430 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013853 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023076 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024203 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028484 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.028207 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017184 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018167 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.028323 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021828 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015341 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013522 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011568 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014441 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012248 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014176 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020298 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033689 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035406 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037588 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038522 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019938 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011314 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022340 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012847 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012711 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023076 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022380 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026128 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.024294 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015010 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014914 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012192 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192778 Printed all double excitations greater than 0.010652 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372299 10.130782 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 -106.821496970017890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7177 % Double Excitation Contribution : 7.2823 % ||T1||/||T2|| : 3.5682 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 | | 0.535057 | | 2 3 | 2 1 | 65 | | -0.363181 | | 3 2 | 1 1 | 33 | | 0.535057 | | 3 2 | 2 1 | 34 | | -0.363181 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010798 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010798 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012207 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015258 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013454 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011512 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014785 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024974 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025332 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029416 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011874 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011087 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014113 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021327 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036590 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039224 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042622 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044786 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024127 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014166 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027646 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016094 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015596 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028816 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017535 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018475 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010811 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014728 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023526 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022658 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026479 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030456 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014380 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028166 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021714 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020276 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033608 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035269 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037421 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038293 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019816 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011211 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022192 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012758 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012611 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018285 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017559 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013960 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024429 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015105 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014970 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030456 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014380 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021327 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036590 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039224 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042622 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044786 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024127 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014166 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027646 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016094 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015596 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012412 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018285 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017559 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013960 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024974 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025332 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029416 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.028816 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017535 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018475 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010811 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028166 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021714 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015258 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013454 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011512 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014728 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012207 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014113 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020276 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033608 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035269 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037421 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038293 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019816 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011211 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022192 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012758 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012611 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023526 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022658 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026479 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024429 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015105 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014970 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014785 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011874 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.010794 ******************************************************************************* -------------------------- 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= 0.443513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692638276 10.0481798871 2 0.3733986554 10.1606942763 3 0.4432177290 12.0605679126 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.824532545858233 @@ 4 2 -106.820397718007271 @@ 4 3 -106.750578644431812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5992 % Double Excitation Contribution (+/-): 0.5961 % / 1.8047 % ||T1||/||T2|| : 6.3760 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 | | 0.533131 | | 2 3 | 2 1 | 65 | | -0.380773 | | 3 2 | 1 1 | 33 | | 0.533131 | | 3 2 | 2 1 | 34 | | -0.380770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006473 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007624 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006729 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006495 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012184 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012871 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015038 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006403 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007036 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010210 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018028 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019533 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021247 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022373 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012054 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007084 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013796 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008030 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007783 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015019 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009106 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009669 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010681 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006770 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011059 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008560 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013203 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014144 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015445 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006515 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007242 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012697 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014168 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009581 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010875 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009140 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009335 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016168 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013929 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017378 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014920 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018499 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016595 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019057 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008206 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009850 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009294 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011034 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006341 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006270 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008825 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009709 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008236 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009274 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006413 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007353 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010600 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012543 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006199 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007734 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006524 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007748 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.014144 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015445 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006515 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007242 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010210 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018028 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019533 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021247 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022373 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012054 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007084 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013796 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008030 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007783 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008825 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009709 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008236 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009274 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006413 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007353 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012184 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012871 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015039 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015019 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009106 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009669 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012697 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014168 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009581 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010875 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006473 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007624 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006729 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009335 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013929 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006770 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014920 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008561 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009294 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006524 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007036 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009140 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016168 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017378 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018499 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019057 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009850 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011034 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006341 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006270 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010681 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011059 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013203 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012543 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007734 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007748 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006496 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006403 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016595 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010601 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008206 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4801 % Double Excitation Contribution (+/-): 0.6310 % / 1.8888 % ||T1||/||T2|| : 6.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.549568 | | 2 3 | 2 1 | 65 | | 0.370818 | | 3 2 | 1 1 | 33 | | 0.549555 | | 3 2 | 2 1 | 34 | | -0.370808 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006696 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007877 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006932 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007566 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012800 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013070 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015105 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007262 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011123 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019075 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020433 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022161 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023215 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012502 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007329 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014274 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008300 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008040 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006380 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014866 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009026 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009512 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010614 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006929 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010880 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008796 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013039 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014638 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015985 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006745 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007489 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013118 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014639 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009891 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011223 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009509 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010041 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016795 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014781 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018032 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015794 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019141 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017508 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019688 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008635 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010138 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009765 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011354 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006515 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006430 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008610 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009491 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008022 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009052 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007167 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010790 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012226 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006373 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007569 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006632 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007520 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014638 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015985 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006745 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007489 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011124 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019075 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020434 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022161 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023216 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012502 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007330 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014274 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008301 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008040 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006380 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008611 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009492 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008022 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009052 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007167 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012801 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013070 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015106 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.014866 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009026 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009512 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013118 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014639 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009891 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011223 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006697 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007877 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006932 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010041 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014781 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006929 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015794 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008796 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009765 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006632 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007262 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009509 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016795 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018032 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019141 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019689 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010139 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011354 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006515 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006430 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010614 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010881 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013039 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012227 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007569 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007520 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007566 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017508 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010790 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008635 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.006350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.7455 % / 1.9027 % ||T1||/||T2|| : 6.0631 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 | | 0.424679 | | 2 3 | 2 1 | 65 | | 0.504357 | | 2 3 | 4 1 | 67 | | 0.211945 | | 3 2 | 1 1 | 33 | | 0.424993 | | 3 2 | 2 1 | 34 | | 0.504745 | | 3 2 | 4 1 | 36 | | 0.212103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006894 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.006623 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010112 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016322 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017980 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019817 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006564 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007865 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007517 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008471 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015138 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016463 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017147 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018677 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009231 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011184 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.020598 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011645 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012964 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007577 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007362 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009759 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014251 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.014853 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015890 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010460 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017207 | | 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006828 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012494 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013506 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010862 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012052 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008036 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009063 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007668 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020844 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014046 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013644 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014959 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016236 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014968 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014534 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016111 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006570 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007352 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007575 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008950 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.012575 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013774 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.011514 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.012917 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008830 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010113 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006738 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.006529 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015074 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017337 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007537 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009697 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008667 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010377 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012485 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013496 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008465 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015127 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.016451 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017135 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018662 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009224 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011175 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.012565 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013763 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011505 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.012906 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008824 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010105 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006733 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.006523 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016308 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017966 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019801 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.020582 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011636 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012954 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007571 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007356 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010854 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012043 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008030 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009056 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006889 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.006618 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020828 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009751 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013633 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.014841 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016223 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010452 | | 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006822 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007569 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008660 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007663 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014036 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014947 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014957 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016099 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007346 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008943 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014239 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015877 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017192 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.017323 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009689 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010369 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010104 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006560 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007859 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007511 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014523 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015061 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006565 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.006509 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= 0.443218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369261 10.048113 2 0.373396 10.160626 3 0.443215 12.060495 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.750581341554351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5992 % Double Excitation Contribution (+/-): 0.5961 % / 1.8047 % ||T1||/||T2|| : 6.3760 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 | | 0.533133 | | 2 3 | 2 1 | 65 | | -0.380771 | | 3 2 | 1 1 | 33 | | 0.533133 | | 3 2 | 2 1 | 34 | | -0.380768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006473 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007624 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006729 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006495 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012184 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012871 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015038 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006403 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007036 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010210 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018028 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019533 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021247 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022373 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012054 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007084 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013796 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008030 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007784 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015019 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009106 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009669 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010681 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006770 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011059 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008560 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013203 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014144 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015445 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006515 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007242 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012697 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014168 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009581 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010875 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009140 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009335 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016168 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013929 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017378 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014920 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018499 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016595 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019057 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008206 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009851 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009294 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011034 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006341 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006270 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008825 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009709 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008236 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009274 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006413 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007353 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010600 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012543 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006198 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007734 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006523 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007748 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.014144 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015445 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006515 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007242 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010210 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018029 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019533 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021247 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022373 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012054 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007084 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013796 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008030 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007784 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008825 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009709 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008236 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009274 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006413 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007353 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012184 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012871 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015038 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015019 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009106 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009669 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012697 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014168 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009581 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010875 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006473 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007624 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006729 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009335 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013929 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006770 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014920 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008560 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009294 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006524 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007036 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009140 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016168 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017378 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018499 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019057 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009851 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011034 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006341 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006270 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010681 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011059 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013203 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012543 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007734 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007748 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006496 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006403 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016595 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010600 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008206 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4801 % Double Excitation Contribution (+/-): 0.6310 % / 1.8888 % ||T1||/||T2|| : 6.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.549568 | | 2 3 | 2 1 | 65 | | 0.370818 | | 3 2 | 1 1 | 33 | | 0.549555 | | 3 2 | 2 1 | 34 | | -0.370808 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006696 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007877 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006932 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007566 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012800 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013070 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015105 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007262 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011123 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019075 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020433 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022161 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023215 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012502 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007329 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014274 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008300 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008040 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006380 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014866 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009026 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009512 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010614 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006929 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010880 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008796 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013039 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014638 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015985 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006745 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007489 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013118 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014639 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009891 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011223 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009509 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010041 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016795 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014781 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018032 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015794 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019141 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017508 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019688 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008635 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010138 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009765 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011354 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006515 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006430 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008610 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009491 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008022 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009052 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007167 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010790 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012226 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006373 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007569 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006632 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007520 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014638 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015985 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006745 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007489 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011124 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019075 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020434 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022161 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023216 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012502 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007330 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014274 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008301 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008040 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006380 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008611 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009492 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008022 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009052 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007167 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012801 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013070 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015106 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.014866 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009026 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009512 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013118 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014639 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009891 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011223 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006697 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007877 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006932 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010041 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014781 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006929 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015794 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008796 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009765 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006632 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007262 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009509 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016795 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018032 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019141 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019689 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010139 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011354 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006515 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006430 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010614 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010881 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013039 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012227 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007569 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007520 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007566 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017508 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010790 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008635 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.006350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.7455 % / 1.9027 % ||T1||/||T2|| : 6.0631 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 | | 0.424676 | | 2 3 | 2 1 | 65 | | 0.504359 | | 2 3 | 4 1 | 67 | | 0.211946 | | 3 2 | 1 1 | 33 | | 0.424990 | | 3 2 | 2 1 | 34 | | 0.504748 | | 3 2 | 4 1 | 36 | | 0.212103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006894 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.006623 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010112 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016322 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017980 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019817 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006564 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007865 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007517 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008471 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015138 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016463 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017147 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018677 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009231 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011184 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.020598 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011645 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012964 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007577 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007362 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009759 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014251 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.014853 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015890 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010460 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017207 | | 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006828 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012494 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013506 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010862 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012052 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008036 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009062 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007668 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020844 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014046 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013644 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014958 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016236 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014968 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014534 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016111 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006570 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007352 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007575 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008950 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.012575 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013774 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.011514 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.012917 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008830 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010113 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006738 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.006529 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015074 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017337 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007537 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009697 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008667 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010377 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012484 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013496 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008464 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015127 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.016451 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017135 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018662 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009224 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011175 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.012565 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013763 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011505 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.012906 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008824 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010105 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006733 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.006524 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016308 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017966 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019801 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.020582 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011636 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012954 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007571 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007356 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010854 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012043 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008029 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009056 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006889 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.006618 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020828 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009751 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013633 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.014841 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016223 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010452 | | 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006822 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007569 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008660 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007663 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014036 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014947 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014957 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016099 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007346 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008943 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014239 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015877 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017193 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.017323 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009689 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010369 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010104 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006560 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007859 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007511 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014523 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015061 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006565 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.006509 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= 0.373396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369216 10.046866 2 0.373373 10.159988 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.820423674137388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6487 % Double Excitation Contribution (+/-): 0.5821 % / 1.7692 % ||T1||/||T2|| : 6.4444 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 | | 0.533333 | | 2 3 | 2 1 | 65 | | -0.380819 | | 3 2 | 1 1 | 33 | | 0.533340 | | 3 2 | 2 1 | 34 | | -0.380822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006433 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007585 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006710 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006355 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011991 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012701 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014879 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006370 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007020 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009992 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017712 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019249 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020984 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022203 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011968 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007058 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013756 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008019 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007782 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006192 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014917 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009049 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009643 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010474 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006641 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010880 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008431 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013034 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013810 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015126 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006412 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007144 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012532 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014008 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009512 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010808 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008893 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009109 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015816 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013641 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017066 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014651 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018211 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016403 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018875 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008116 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009758 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009253 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010993 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006330 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006268 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008633 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009527 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008140 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009182 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006372 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007313 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010487 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012439 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006141 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007674 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006496 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007722 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013810 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015126 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006412 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007144 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009992 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017712 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019248 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020984 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022203 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011968 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007058 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013756 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008019 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007782 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006192 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008633 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009527 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008140 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009182 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006372 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007313 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011991 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012701 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014879 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014917 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009049 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009643 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012532 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014008 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009512 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010808 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006433 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007585 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006710 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009109 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013640 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006641 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014650 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008430 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009253 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006495 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007020 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008893 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015815 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017066 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018211 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018875 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009758 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010992 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006330 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006268 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010474 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.010880 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013034 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012439 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007673 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007722 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006355 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006370 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016403 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010487 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008115 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.006134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5318 % Double Excitation Contribution (+/-): 0.6160 % / 1.8522 % ||T1||/||T2|| : 6.2861 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 | | -0.549816 | | 2 3 | 2 1 | 65 | | 0.370825 | | 3 2 | 1 1 | 33 | | 0.549806 | | 3 2 | 2 1 | 34 | | -0.370819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006657 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007838 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006912 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007468 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012630 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012907 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014951 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007245 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010924 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018764 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020143 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021894 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023039 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012415 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007302 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014235 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008291 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008041 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006395 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014763 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008969 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009484 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010416 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006797 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010706 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008665 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012875 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014289 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015650 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006638 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007388 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012945 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014471 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009820 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011154 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009257 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009802 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016435 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014477 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017710 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015514 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018846 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017308 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019498 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008541 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010044 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009722 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011312 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006505 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006429 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008418 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009308 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007924 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008957 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007125 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010676 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012122 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006313 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007508 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006602 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007492 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014290 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015650 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006638 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007388 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010924 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018764 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020143 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021895 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023040 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012415 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007302 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014235 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008291 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008041 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006395 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008418 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009308 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007924 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008957 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007125 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012630 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012907 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014951 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.014763 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008969 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009484 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.012945 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014472 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009820 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011154 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006657 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007838 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006912 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009802 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014477 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006797 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015514 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008665 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009722 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006603 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007245 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009257 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016436 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017710 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018846 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019499 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010045 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011313 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006505 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006429 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010416 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010706 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012875 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012122 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007508 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007493 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007468 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017308 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010676 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008541 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006284 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369226 10.047144 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.824570609184306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6517 % Double Excitation Contribution (+/-): 0.5813 % / 1.7670 % ||T1||/||T2|| : 6.4486 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 | | 0.533326 | | 2 3 | 2 1 | 65 | | -0.380836 | | 3 2 | 1 1 | 33 | | 0.533334 | | 3 2 | 2 1 | 34 | | -0.380839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006431 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007583 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006706 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006347 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011981 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012693 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014871 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006369 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007016 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009978 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017694 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019231 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020969 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022191 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011963 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007055 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013752 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008018 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007781 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006192 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014911 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009046 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009641 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010465 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006635 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010872 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008422 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013025 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013794 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015108 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006407 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007138 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012522 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013997 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009506 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010801 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008881 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009097 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015797 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013624 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017047 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014637 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018196 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016392 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018863 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008112 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009754 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009250 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010990 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006329 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006268 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008626 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009519 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008134 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009176 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006368 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007309 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010480 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012432 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006138 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007670 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006493 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007720 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013794 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015107 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006407 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007138 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009977 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017694 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019231 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020969 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022191 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011963 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007055 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013752 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008017 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007781 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006192 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008626 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009519 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008134 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009176 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006368 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007309 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011981 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012693 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014870 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014911 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009046 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009640 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012522 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.013997 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009505 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010801 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006430 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007582 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006706 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009097 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013624 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006635 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014637 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008422 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009250 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006493 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007016 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008881 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015797 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017046 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018196 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018863 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009754 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010990 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006329 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006268 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010464 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.010872 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013024 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012432 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007670 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007719 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006347 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006369 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016392 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010480 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008112 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.006130 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8899035376 Total MP2 energy: -107.1876858641 Total CC2 energy: -107.1907443178 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2470911 | 6.72369 | 54230.219 | 92.76 | | ^1A1 | 2 | 0.3260154 | 8.87133 | 71552.109 | 92.61 | | ^1A1 | 3 | 0.3457572 | 9.40853 | 75884.929 | 93.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2463507 | 6.70354 | 54067.720 | 97.13 | | ^3A1 | 2 | 0.3237658 | 8.81012 | 71058.377 | 97.10 | | ^3A1 | 3 | 0.3396471 | 9.24227 | 74543.919 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2770331 | 7.53845 | 60801.740 | 93.03 | | ^1B1 | 2 | 0.3172798 | 8.63362 | 69634.870 | 92.70 | | ^1B1 | 3 | 0.3559018 | 9.68458 | 78111.408 | 93.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2759087 | 7.50786 | 60554.971 | 97.55 | | ^3B1 | 2 | 0.3162299 | 8.60505 | 69404.440 | 97.14 | | ^3B1 | 3 | 0.3541926 | 9.63807 | 77736.286 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2770331 | 7.53845 | 60801.740 | 93.03 | | ^1B2 | 2 | 0.3172798 | 8.63362 | 69634.870 | 92.70 | | ^1B2 | 3 | 0.3559018 | 9.68458 | 78111.408 | 93.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2759087 | 7.50786 | 60554.971 | 97.55 | | ^3B2 | 2 | 0.3162299 | 8.60505 | 69404.440 | 97.14 | | ^3B2 | 3 | 0.3541926 | 9.63807 | 77736.286 | 97.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3457577 | 9.40854 | 75885.034 | 93.04 | | ^1A2 | 2 | 0.3469653 | 9.44141 | 76150.084 | 93.23 | | ^1A2 | 3 | 0.4131788 | 11.24317 | 90682.255 | 92.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3438389 | 9.35633 | 75463.905 | 97.60 | | ^3A2 | 2 | 0.3466870 | 9.43383 | 76089.009 | 97.48 | | ^3A2 | 3 | 0.4118941 | 11.20821 | 90400.302 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9436532586 2 ^1A1 -106.8647289178 3 ^1A1 -106.8449871371 1 ^3A1 -106.9443936561 2 ^3A1 -106.8669785260 3 ^3A1 -106.8510972302 1 ^1B1 -106.9137112040 2 ^1B1 -106.8734645041 3 ^1B1 -106.8348425521 1 ^3B1 -106.9148355683 2 ^3B1 -106.8745144170 3 ^3B1 -106.8365517334 1 ^1B2 -106.9137112040 2 ^1B2 -106.8734645041 3 ^1B2 -106.8348425521 1 ^3B2 -106.9148355683 2 ^3B2 -106.8745144170 3 ^3B2 -106.8365517334 1 ^1A2 -106.8449866610 2 ^1A2 -106.8437790030 3 ^1A2 -106.7775655570 1 ^3A2 -106.8469054618 2 ^3A2 -106.8440572810 3 ^3A2 -106.7788502325 Total SCF energy: -106.8899035376 Total RSTAR energy: -107.1907443178 Total CCSD energy: -107.1845327202 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2844705 | 7.74084 | 62434.062 | 95.54 | | ^1A1 | 2 | 0.3657441 | 9.95240 | 80271.549 | 95.60 | | ^1A1 | 3 | 0.3725760 | 10.13831 | 81770.970 | 95.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2823964 | 7.68440 | 61978.849 | 98.41 | | ^3A1 | 2 | 0.3600364 | 9.79709 | 79018.861 | 98.58 | | ^3A1 | 3 | 0.3636953 | 9.89665 | 79821.895 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3049879 | 8.29914 | 66937.098 | 95.41 | | ^1B1 | 2 | 0.3541359 | 9.63653 | 77723.852 | 95.61 | | ^1B1 | 3 | 0.3856600 | 10.49434 | 84642.590 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3014315 | 8.20237 | 66156.573 | 98.53 | | ^3B1 | 2 | 0.3519300 | 9.57650 | 77239.701 | 98.48 | | ^3B1 | 3 | 0.3828876 | 10.41890 | 84034.109 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3049879 | 8.29914 | 66937.098 | 95.41 | | ^1B2 | 2 | 0.3541359 | 9.63653 | 77723.852 | 95.61 | | ^1B2 | 3 | 0.3856600 | 10.49434 | 84642.590 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3014315 | 8.20237 | 66156.573 | 98.53 | | ^3B2 | 2 | 0.3519300 | 9.57650 | 77239.701 | 98.48 | | ^3B2 | 3 | 0.3828876 | 10.41890 | 84034.109 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3725764 | 10.13832 | 81771.075 | 95.44 | | ^1A2 | 2 | 0.3739685 | 10.17620 | 82076.604 | 95.66 | | ^1A2 | 3 | 0.4452084 | 12.11474 | 97711.959 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3688270 | 10.03629 | 80948.162 | 98.62 | | ^3A2 | 2 | 0.3734588 | 10.16233 | 81964.734 | 98.54 | | ^3A2 | 3 | 0.4435131 | 12.06861 | 97339.883 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9000621997 2 ^1A1 -106.8187886276 3 ^1A1 -106.8119567639 1 ^3A1 -106.9021363031 2 ^3A1 -106.8244962931 3 ^3A1 -106.8208374020 1 ^1B1 -106.8795448573 2 ^1B1 -106.8303967908 3 ^1B1 -106.7988726997 1 ^3B1 -106.8831011905 2 ^3B1 -106.8326027453 3 ^3B1 -106.8016451429 1 ^1B2 -106.8795448573 2 ^1B2 -106.8303967908 3 ^1B2 -106.7988726997 1 ^3B2 -106.8831011905 2 ^3B2 -106.8326027453 3 ^3B2 -106.8016451429 1 ^1A2 -106.8119562853 2 ^1A2 -106.8105641935 3 ^1A2 -106.7393242730 1 ^3A2 -106.8157057510 2 ^3A2 -106.8110739107 3 ^3A2 -106.7410195742 Total SCF energy: -106.8899035376 Total RSTAR energy: -107.1845327202 Total CC3 energy: -107.1937963734 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2812195 | 7.65237 | 61720.553 | 92.06 | | ^1A1 | 2 | 0.3631667 | 9.88227 | 79705.883 | 92.15 | | ^1A1 | 3 | 0.3723039 | 10.13091 | 81711.269 | 92.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2796224 | 7.60891 | 61370.018 | 96.90 | | ^3A1 | 2 | 0.3592208 | 9.77490 | 78839.851 | 97.13 | | ^3A1 | 3 | 0.3639913 | 9.90471 | 79886.855 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3037485 | 8.26542 | 66665.093 | 92.46 | | ^1B1 | 2 | 0.3519256 | 9.57638 | 77238.746 | 92.29 | | ^1B1 | 3 | 0.3851282 | 10.47987 | 84525.867 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3011895 | 8.19578 | 66103.448 | 97.43 | | ^3B1 | 2 | 0.3501557 | 9.52822 | 76850.288 | 97.14 | | ^3B1 | 3 | 0.3827295 | 10.41460 | 83999.408 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3037485 | 8.26542 | 66665.093 | 92.46 | | ^1B2 | 2 | 0.3519256 | 9.57638 | 77238.746 | 92.29 | | ^1B2 | 3 | 0.3851282 | 10.47987 | 84525.867 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3011895 | 8.19578 | 66103.448 | 97.43 | | ^3B2 | 2 | 0.3501557 | 9.52822 | 76850.288 | 97.14 | | ^3B2 | 3 | 0.3827295 | 10.41460 | 83999.408 | 97.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3722994 | 10.13078 | 81710.274 | 92.72 | | ^1A2 | 2 | 0.3737265 | 10.16962 | 82023.496 | 92.91 | | ^1A2 | 3 | 0.4446445 | 12.09939 | 97588.178 | 92.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3692258 | 10.04714 | 81035.688 | 97.65 | | ^3A2 | 2 | 0.3733727 | 10.15999 | 81945.835 | 97.53 | | ^3A2 | 3 | 0.4432150 | 12.06049 | 97274.455 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9125768396 2 ^1A1 -106.8306296475 3 ^1A1 -106.8214924363 1 ^3A1 -106.9141739942 2 ^3A1 -106.8345755764 3 ^3A1 -106.8298050754 1 ^1B1 -106.8900478586 2 ^1B1 -106.8418707492 3 ^1B1 -106.8086681814 1 ^3B1 -106.8926069013 2 ^3B1 -106.8436406953 3 ^3B1 -106.8110669041 1 ^1B2 -106.8900478586 2 ^1B2 -106.8418707492 3 ^1B2 -106.8086681814 1 ^3B2 -106.8926069013 2 ^3B2 -106.8436406953 3 ^3B2 -106.8110669041 1 ^1A2 -106.8214969700 2 ^1A2 -106.8200698237 3 ^1A2 -106.7491519156 1 ^3A2 -106.8245706092 2 ^3A2 -106.8204236741 3 ^3A2 -106.7505813416 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24701.793 33476.449 Date and time (Linux) : Thu Jan 23 06:58:52 2020 Host name : nazare082.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 51 minutes 50 seconds Total wall time used in DALTON: 9 hours 17 minutes 59 seconds Date and time (Linux) : Thu Jan 23 06:58:52 2020 Host name : nazare082.cluster