************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:03:35 2020 Host name : nazare077.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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 0.48545441 Isotope 1 3 : 0.00000000 0.00000000 -1.31454559 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 -1.3145455933 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.648794 0.000000 1.000000 0.000000 IC 4.648794 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 108711.85 MHz ( 3.626237 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.13 seconds Total CPU time used in HERMIT: 4.42 seconds Total wall time used in HERMIT: 1.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383914 -2.750428 -1.457488 -0.612589 -0.179786 -0.104995 Huckel EWMO eigenvalues for symmetry : 2 -0.743120 -0.116880 Huckel EWMO eigenvalues for symmetry : 3 -0.743120 -0.116880 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:36 2020 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -106.346408453 2.57D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.954115 @ MULPOP Li 0.85; F -0.85; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.560177321 7.06D-01 -2.14D-01 4 1 1 0 Virial theorem: -V/T = 1.986346 @ MULPOP Li 0.57; F -0.57; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.586725764 2.82D-01 -2.65D-02 4 1 1 0 Virial theorem: -V/T = 1.975728 @ MULPOP Li 0.56; F -0.56; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.592766655 7.62D-02 -6.04D-03 4 1 1 0 Virial theorem: -V/T = 1.980151 @ MULPOP Li 0.52; F -0.52; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.593918033 2.22D-02 -1.15D-03 4 1 1 0 Virial theorem: -V/T = 1.979827 @ MULPOP Li 0.51; F -0.51; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.594057301 4.95D-03 -1.39D-04 4 1 1 0 Virial theorem: -V/T = 1.979881 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -106.594063602 9.73D-04 -6.30D-06 4 1 1 0 Virial theorem: -V/T = 1.979897 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -106.594063752 1.85D-04 -1.49D-07 4 1 1 0 Virial theorem: -V/T = 1.979898 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -106.594063757 3.30D-05 -5.82D-09 4 1 1 0 Virial theorem: -V/T = 1.979897 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -106.594063758 5.56D-06 -1.69D-10 4 1 1 0 Virial theorem: -V/T = 1.979897 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 11 -106.594063758 8.53D-07 -3.61D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.594063757562 8.53D-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 -26.13268816 -2.48098949 -1.38450482 -0.49720583 0.00872583 0.04441768 0.06962262 0.13796329 0.17505241 0.19064124 0.21102905 0.34935866 0.43901197 0.44832128 0.47577872 0.50682860 0.57269952 0.74351226 0.89259781 0.99617337 1.01216699 1.04381740 1.20776344 1.27060964 2 B1 -0.58647851 0.03596624 0.12741391 0.19296288 0.34053874 0.46258367 0.50246605 0.56127447 0.72092572 0.97711517 1.16358975 1.26665328 1.37590497 1.37721689 1.42692874 1.65072967 2.03380140 2.66251499 3.39516192 4.18612512 4.81950446 3 B2 -0.58647851 0.03596624 0.12741391 0.19296288 0.34053874 0.46258367 0.50246605 0.56127447 0.72092572 0.97711517 1.16358975 1.26665328 1.37590497 1.37721689 1.42692874 1.65072967 2.03380140 2.66251499 3.39516192 4.18612512 4.81950446 4 A2 0.17505241 0.47577872 0.50682860 1.01216699 1.20776344 1.27060964 1.33241603 1.99772838 2.51707036 4.87845892 6.05043198 11.99831221 12.04396710 15.24552442 15.56021255 31.94768182 E(LUMO) : 0.00872583 au (symmetry 1) - E(HOMO) : -0.49720583 au (symmetry 1) ------------------------------------------ gap : 0.50593166 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.446 0.894 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.594063757562 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -121.594063757562 @ Final gradient norm: 0.000000852805 Date and time (Linux) : Wed Jan 22 21:03:37 2020 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0003 0.9669 0.1968 -0.0305 -0.0096 0.0225 -0.0455 2 Li :s 0.0005 0.0751 -0.2386 0.3902 -0.1058 0.0483 0.0678 3 Li :s 0.0017 0.0018 -0.0513 -0.1858 -13.6058 12.1769 -38.1912 4 Li :s 0.0029 -0.0354 -0.0468 0.1989 23.4384 -27.8894 64.4462 5 Li :s -0.0001 0.0014 0.0016 -0.0090 -3.2528 3.0213 -6.1282 6 Li :pz 0.0002 0.0328 -0.1032 0.2302 0.0125 0.0059 -0.0219 7 Li :pz 0.0021 -0.1956 0.1591 -0.1452 -0.3870 -3.2134 -1.5923 8 Li :pz 0.0001 -0.0065 0.0041 -0.0341 -0.1352 -1.1884 -1.1578 9 Li :pz -0.0000 0.0012 -0.0008 0.0048 0.5191 1.4065 0.7210 10 Li :dxx -0.0001 -0.0022 0.0083 -0.0220 0.0371 0.0412 0.0842 11 Li :dyy -0.0001 -0.0022 0.0083 -0.0220 0.0371 0.0412 0.0842 12 Li :dzz 0.0001 -0.0071 -0.0034 0.0038 -0.0456 -0.4303 -0.1589 13 Li :dxx -0.0006 0.0017 0.0070 0.0236 -0.0982 0.5837 -0.0893 14 Li :dyy -0.0006 0.0017 0.0070 0.0236 -0.0982 0.5837 -0.0893 15 Li :dzz -0.0004 0.0077 0.0064 0.0513 0.0706 1.2878 0.2775 16 Li :dxx -0.0004 0.0049 0.0077 -0.0254 -2.5337 3.2080 -7.0264 17 Li :dyy -0.0004 0.0049 0.0077 -0.0254 -2.5337 3.2080 -7.0264 18 Li :dzz -0.0004 0.0051 0.0056 -0.0457 -2.5692 3.0527 -7.0471 19 Li :fxxz -0.0001 0.0146 -0.0125 0.0101 0.0203 0.1644 0.0672 20 Li :fyyz -0.0001 0.0146 -0.0125 0.0101 0.0203 0.1644 0.0672 21 Li :fzzz -0.0001 0.0119 -0.0145 0.0150 0.0015 0.0591 0.0054 22 Li :fxxz -0.0002 0.0148 -0.0131 0.0146 0.0515 0.3451 0.1909 23 Li :fyyz -0.0002 0.0148 -0.0131 0.0146 0.0515 0.3451 0.1909 24 Li :fzzz -0.0002 0.0151 -0.0132 0.0117 0.0563 0.3594 0.2027 25 Li :g500 0.0000 0.0001 0.0004 -0.0023 0.0068 0.0001 0.0120 26 Li :g500 0.0000 0.0002 0.0007 -0.0046 0.0137 0.0001 0.0239 27 Li :g500 0.0000 -0.0007 0.0009 -0.0073 -0.0037 -0.0810 -0.0206 28 Li :g500 0.0000 0.0001 0.0004 -0.0023 0.0068 0.0001 0.0120 29 Li :g500 0.0000 -0.0007 0.0009 -0.0073 -0.0037 -0.0810 -0.0206 30 Li :g500 0.0000 -0.0013 0.0004 -0.0052 -0.0127 -0.0920 -0.0399 31 F :s 1.0018 -0.0053 0.0082 0.0010 -0.0004 0.0020 0.0002 32 F :s 0.0086 0.2291 -0.9282 0.0515 0.0196 -0.0213 -0.0292 33 F :s 0.0004 -0.0066 0.0077 -0.0288 0.0030 -0.0275 -0.0111 34 F :s -0.0028 -0.0132 -0.0054 -0.0062 -0.0063 -0.0247 -0.0494 35 F :s -0.0049 0.0381 -0.0347 0.0573 0.3744 2.7040 1.5238 36 F :pz 0.0004 -0.1388 -0.0198 -0.9883 0.0396 -0.0479 -0.0496 37 F :pz -0.0008 -0.0146 0.0095 -0.0413 -0.0025 0.0774 0.0031 38 F :pz 0.0003 0.0525 -0.0049 0.1520 0.0052 -0.3369 -0.0231 39 F :pz 0.0002 0.0152 0.0099 -0.0680 -0.0744 -0.5475 -0.3591 46 F :dxx 0.0002 -0.0057 0.0014 -0.0238 -0.0004 -0.0319 -0.0160 47 F :dyy 0.0002 -0.0057 0.0014 -0.0238 -0.0004 -0.0319 -0.0160 48 F :dzz 0.0001 -0.0013 -0.0029 -0.0202 0.0015 -0.0040 -0.0147 52 F :fxxz -0.0000 -0.0038 0.0025 -0.0161 -0.0009 0.0249 -0.0013 53 F :fyyz -0.0000 -0.0038 0.0025 -0.0161 -0.0009 0.0249 -0.0013 54 F :fzzz 0.0000 -0.0062 0.0032 -0.0190 -0.0013 0.0251 -0.0011 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0219 0.0000 -0.0527 0.0199 -0.0332 -0.1097 0.2215 2 Li :s 0.0470 0.0000 -0.2088 0.1968 0.0525 -0.3942 0.3113 3 Li :s 22.1557 -0.0000 -52.4273 36.5330 -32.4055 65.9128 2.0661 4 Li :s -52.5611 0.0000 90.1749 -48.7318 87.8641 -91.4701 -21.9129 5 Li :s 3.6535 -0.0000 -5.7647 3.0869 -4.1974 4.4470 0.9340 6 Li :pz -0.0126 -0.0000 0.0442 -0.0212 -0.0224 0.0717 -0.0089 7 Li :pz -7.1596 -0.0000 0.4863 7.1785 16.3582 11.6194 -8.4117 8 Li :pz -2.6897 -0.0000 0.0996 2.7644 2.9988 1.8776 -0.3216 9 Li :pz 1.1183 -0.0000 -0.0194 -0.8781 -0.7462 -0.4513 0.0427 10 Li :dxx -0.0328 0.4222 -0.1589 -0.3426 -0.1183 0.3610 0.0215 11 Li :dyy -0.0328 -0.4222 -0.1589 -0.3426 -0.1183 0.3610 0.0215 12 Li :dzz -0.5903 -0.0000 0.4281 1.3017 1.3087 1.3661 -1.4558 13 Li :dxx 1.8872 -1.8949 0.4634 -0.1436 -3.3357 -3.6823 0.5364 14 Li :dyy 1.8872 1.8949 0.4634 -0.1436 -3.3357 -3.6823 0.5364 15 Li :dzz 1.3284 0.0000 -1.8835 -3.9928 -2.7108 -3.5678 4.9324 16 Li :dxx 5.9521 0.9229 -10.8536 5.2002 -11.0303 11.4165 3.2134 17 Li :dyy 5.9521 -0.9229 -10.8536 5.2002 -11.0303 11.4165 3.2134 18 Li :dzz 6.6466 0.0000 -9.8094 6.3158 -11.6001 11.0803 2.3884 19 Li :fxxz 0.3520 0.0118 -0.0739 -0.4214 -0.7499 -0.3391 -0.1464 20 Li :fyyz 0.3520 -0.0118 -0.0739 -0.4214 -0.7499 -0.3391 -0.1464 21 Li :fzzz 0.1408 0.0000 -0.0302 -0.1021 -0.2928 -0.0643 -0.0840 22 Li :fxxz 0.7847 -0.0301 0.0128 -0.8117 -1.8220 -1.4073 1.2916 23 Li :fyyz 0.7847 0.0301 0.0128 -0.8117 -1.8220 -1.4073 1.2916 24 Li :fzzz 0.7840 0.0000 -0.0670 -0.9726 -1.7580 -1.1646 0.2594 25 Li :g500 -0.0465 0.1439 -0.0582 -0.0644 0.0405 0.1476 0.0706 26 Li :g500 -0.0930 0.0000 -0.1163 -0.1287 0.0810 0.2953 0.1413 27 Li :g500 -0.1127 0.1447 0.0523 0.2189 0.1947 0.4385 -0.3985 28 Li :g500 -0.0465 -0.1439 -0.0582 -0.0644 0.0405 0.1476 0.0706 29 Li :g500 -0.1127 -0.1447 0.0523 0.2189 0.1947 0.4385 -0.3985 30 Li :g500 -0.0876 -0.0000 0.1124 0.3147 0.2024 0.3336 -0.5119 31 F :s 0.0107 -0.0000 0.0061 0.0057 -0.0233 -0.0188 0.0365 32 F :s 0.1163 -0.0000 0.0267 -0.0521 0.0596 0.0193 0.1566 33 F :s -0.1276 -0.0000 -0.0870 -0.0659 0.3100 0.2881 -0.5525 34 F :s -0.0945 -0.0000 -0.2221 -0.1735 0.4767 0.9861 -2.4032 35 F :s 6.5135 0.0000 0.7227 -5.3931 -15.3672 -13.0844 15.7660 36 F :pz -0.0079 0.0000 -0.0522 -0.1060 0.0888 -0.0262 0.0532 37 F :pz 0.2063 -0.0000 -0.0449 -0.1150 -0.4238 -0.0687 -0.1595 38 F :pz -0.8804 0.0000 0.1970 0.5430 1.7987 0.3198 0.5995 39 F :pz -1.1630 -0.0000 0.0151 1.3471 2.7685 2.2169 -1.2973 40 F :dxx -0.0033 0.0003 -0.0027 -0.0022 0.0084 0.0066 -0.0137 41 F :dyy -0.0033 -0.0003 -0.0027 -0.0022 0.0084 0.0066 -0.0137 42 F :dzz -0.0041 -0.0000 -0.0015 -0.0026 0.0110 0.0094 -0.0136 43 F :dxx -0.0105 0.0003 -0.0067 -0.0041 0.0256 0.0215 -0.0414 44 F :dyy -0.0105 -0.0003 -0.0067 -0.0041 0.0256 0.0215 -0.0414 45 F :dzz -0.0073 -0.0000 -0.0064 -0.0055 0.0170 0.0218 -0.0435 46 F :dxx -0.1315 -0.0004 -0.0990 -0.0583 0.3434 0.3822 -0.7949 47 F :dyy -0.1315 0.0004 -0.0990 -0.0583 0.3434 0.3822 -0.7949 48 F :dzz -0.0608 -0.0000 -0.1060 -0.1063 0.2003 0.3495 -0.8141 52 F :fxxz 0.0678 -0.0004 -0.0153 -0.0343 -0.1391 -0.0148 -0.0456 53 F :fyyz 0.0678 0.0004 -0.0153 -0.0343 -0.1391 -0.0148 -0.0456 54 F :fzzz 0.0681 -0.0000 -0.0166 -0.0339 -0.1403 -0.0170 -0.0476 56 F :g500 -0.0020 -0.0000 -0.0019 -0.0013 0.0049 0.0050 -0.0106 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1085 0.0011 0.0295 -0.0123 0.0582 -0.0046 -0.0000 2 Li :px 0.0884 -0.0811 -0.1754 -0.3438 0.8785 1.4886 0.0000 3 Li :px -0.0128 0.7139 2.3356 1.1737 -2.5075 0.1105 0.0000 4 Li :px 0.0020 -1.3859 -1.2311 -0.4724 0.8044 -0.0334 -0.0000 5 Li :dxz -0.0339 0.0890 -0.1767 0.8947 0.4125 0.8702 0.0000 6 Li :dxz 0.0288 -0.2801 1.0760 -3.9610 -2.7319 -3.2148 0.0000 7 Li :dxz -0.0162 0.1429 -0.6134 1.7807 0.6854 0.7936 0.0000 8 Li :fxxx -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 -0.0850 9 Li :fxyy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 0.2550 10 Li :fxzz -0.0188 0.0237 0.0589 0.0573 -0.1381 -0.1276 0.0000 11 Li :fxxx -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 0.2650 12 Li :fxyy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 -0.7949 13 Li :fxzz -0.0069 -0.0342 -0.0920 -0.1510 0.1986 0.9509 -0.0000 14 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 -0.0055 15 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 0.0165 16 Li :g500 -0.0038 0.0276 -0.0668 0.2988 0.1593 0.3952 0.0000 17 F :px -0.9043 0.0483 -0.1171 -0.1153 -0.2046 0.0399 0.0000 18 F :px -0.0021 0.0211 0.0373 0.0879 -0.0698 -0.3516 0.0000 19 F :px 0.0312 -0.0937 -0.1603 -0.3927 0.2960 1.4835 -0.0000 20 F :px -0.0235 -0.0359 -0.1884 0.1365 0.3789 -2.3307 -0.0000 23 F :dxz 0.0240 0.0040 0.0212 0.0091 -0.0431 -0.0558 0.0000 27 F :fxxx -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 0.0020 28 F :fxyy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 -0.0061 29 F :fxzz -0.0109 0.0102 0.0147 0.0391 -0.0324 -0.1367 0.0000 Orbital 8 9 10 11 1 Li :px -0.0955 0.2982 -0.0202 0.0532 2 Li :px 1.6844 3.6308 9.5084 -6.4445 3 Li :px -1.2673 1.9101 -0.0479 0.2007 4 Li :px 0.3499 -0.5028 0.0263 -0.0586 5 Li :dxz -1.8317 -0.5613 2.7072 1.1993 6 Li :dxz 8.5635 4.9855 -3.5878 -9.7967 7 Li :dxz -1.4821 -0.6436 0.6974 0.9856 8 Li :fxxx -0.0173 0.0606 -0.2609 0.4352 9 Li :fxyy -0.0173 0.0606 -0.2609 0.4352 10 Li :fxzz -0.1970 0.3423 0.4893 -0.7355 11 Li :fxxx 0.0147 -0.7420 -0.7647 0.3530 12 Li :fxyy 0.0147 -0.7420 -0.7647 0.3530 13 Li :fxzz 0.6778 -0.2475 0.3410 0.2328 14 Li :g500 -0.5891 -0.3217 0.7029 0.7172 15 Li :g500 -0.5891 -0.3217 0.7029 0.7172 16 Li :g500 -0.5860 -0.2125 0.9025 0.7083 17 F :px -0.2477 -0.2657 0.0815 -0.3278 18 F :px -0.3756 0.0114 -0.4156 0.1331 19 F :px 1.6198 -0.0465 1.8403 -0.7549 20 F :px -1.7186 -2.9929 -8.9445 5.1660 21 F :dxz 0.0015 -0.0064 -0.0093 0.0112 22 F :dxz 0.0060 0.0015 0.0064 -0.0383 23 F :dxz 0.0120 0.1030 0.2139 -0.4355 27 F :fxxx -0.1614 -0.0039 -0.1889 0.0900 28 F :fxyy -0.1614 -0.0039 -0.1889 0.0900 29 F :fxzz -0.1646 0.0017 -0.1899 0.1053 30 F :g500 0.0002 -0.0042 -0.0073 0.0116 31 F :g500 0.0002 -0.0042 -0.0073 0.0116 32 F :g500 0.0002 -0.0042 -0.0071 0.0121 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1085 0.0011 0.0295 -0.0123 0.0582 -0.0046 0.0000 2 Li :py 0.0884 -0.0811 -0.1754 -0.3438 0.8785 1.4886 0.0000 3 Li :py -0.0128 0.7139 2.3356 1.1737 -2.5075 0.1105 0.0000 4 Li :py 0.0020 -1.3859 -1.2311 -0.4724 0.8044 -0.0334 -0.0000 5 Li :dyz -0.0339 0.0890 -0.1767 0.8947 0.4125 0.8702 0.0000 6 Li :dyz 0.0288 -0.2801 1.0760 -3.9610 -2.7319 -3.2148 0.0000 7 Li :dyz -0.0162 0.1429 -0.6134 1.7807 0.6854 0.7936 -0.0000 8 Li :fxxy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 0.2550 9 Li :fyyy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 -0.0850 10 Li :fyzz -0.0188 0.0237 0.0589 0.0573 -0.1381 -0.1276 0.0000 11 Li :fxxy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 -0.7949 12 Li :fyyy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 0.2650 13 Li :fyzz -0.0069 -0.0342 -0.0920 -0.1510 0.1986 0.9509 -0.0000 14 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 0.0165 15 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 -0.0055 16 Li :g500 -0.0038 0.0276 -0.0668 0.2988 0.1593 0.3952 0.0000 17 F :py -0.9043 0.0483 -0.1171 -0.1153 -0.2046 0.0399 0.0000 18 F :py -0.0021 0.0211 0.0373 0.0879 -0.0698 -0.3516 0.0000 19 F :py 0.0312 -0.0937 -0.1603 -0.3927 0.2960 1.4835 -0.0000 20 F :py -0.0235 -0.0359 -0.1884 0.1365 0.3789 -2.3307 -0.0000 23 F :dyz 0.0240 0.0040 0.0212 0.0091 -0.0431 -0.0558 0.0000 27 F :fxxy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 -0.0061 28 F :fyyy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 0.0020 29 F :fyzz -0.0109 0.0102 0.0147 0.0391 -0.0324 -0.1367 -0.0000 Orbital 8 9 10 11 1 Li :py -0.0955 0.2982 -0.0202 0.0532 2 Li :py 1.6844 3.6308 9.5084 -6.4445 3 Li :py -1.2673 1.9101 -0.0479 0.2007 4 Li :py 0.3499 -0.5028 0.0263 -0.0586 5 Li :dyz -1.8317 -0.5613 2.7072 1.1993 6 Li :dyz 8.5635 4.9855 -3.5878 -9.7967 7 Li :dyz -1.4821 -0.6436 0.6974 0.9856 8 Li :fxxy -0.0173 0.0606 -0.2609 0.4352 9 Li :fyyy -0.0173 0.0606 -0.2609 0.4352 10 Li :fyzz -0.1970 0.3423 0.4893 -0.7355 11 Li :fxxy 0.0147 -0.7420 -0.7647 0.3530 12 Li :fyyy 0.0147 -0.7420 -0.7647 0.3530 13 Li :fyzz 0.6778 -0.2475 0.3410 0.2328 14 Li :g500 -0.5891 -0.3217 0.7029 0.7172 15 Li :g500 -0.5891 -0.3217 0.7029 0.7172 16 Li :g500 -0.5860 -0.2125 0.9025 0.7083 17 F :py -0.2477 -0.2657 0.0815 -0.3278 18 F :py -0.3756 0.0114 -0.4156 0.1331 19 F :py 1.6198 -0.0465 1.8403 -0.7549 20 F :py -1.7186 -2.9929 -8.9445 5.1660 21 F :dyz 0.0015 -0.0064 -0.0093 0.0112 22 F :dyz 0.0060 0.0015 0.0064 -0.0383 23 F :dyz 0.0120 0.1030 0.2139 -0.4355 27 F :fxxy -0.1614 -0.0039 -0.1889 0.0900 28 F :fyyy -0.1614 -0.0039 -0.1889 0.0900 29 F :fyzz -0.1646 0.0017 -0.1899 0.1053 30 F :g500 0.0002 -0.0042 -0.0073 0.0116 31 F :g500 0.0002 -0.0042 -0.0073 0.0116 32 F :g500 0.0002 -0.0042 -0.0071 0.0121 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8443 1.6971 0.8575 -3.0629 0.0372 0.0000 0.0484 2 Li :dxy 3.7898 -7.9053 -3.7996 11.4553 -0.8433 -0.0000 0.1875 3 Li :dxy -1.8457 1.6356 0.7489 -1.4262 0.0979 0.0000 -0.0197 4 Li :fxyz -0.0235 -0.2151 0.4509 0.0176 -0.6245 0.0000 1.5889 5 Li :fxyz 0.0601 0.6139 -1.1773 0.0099 0.2916 -0.0000 -1.0138 6 Li :g500 -0.2877 0.6024 0.2761 -1.0670 0.2018 -0.2887 0.0027 7 Li :g500 -0.2877 0.6024 0.2761 -1.0670 0.2018 0.2887 0.0027 8 Li :g500 -0.2894 0.5762 0.3339 -1.1078 -0.6239 0.0000 -0.1788 9 F :dxy -0.0005 -0.0021 0.0006 -0.0044 -0.0159 0.0000 0.0098 10 F :dxy -0.0006 0.0028 -0.0147 -0.0079 0.0238 -0.0000 0.0005 11 F :dxy 0.0007 0.0333 -0.1136 -0.0181 0.3466 0.0000 -0.0688 13 F :fxyz 0.0008 -0.0088 0.0157 0.0120 -0.0244 -0.0000 0.0292 14 F :g500 -0.0003 -0.0012 0.0026 -0.0012 -0.0121 0.0002 0.0044 15 F :g500 -0.0003 -0.0012 0.0026 -0.0012 -0.0121 -0.0002 0.0044 16 F :g500 -0.0002 -0.0015 0.0023 -0.0019 -0.0127 -0.0000 0.0042 Orbital 8 9 10 1 Li :dxy 0.8934 -0.8179 0.1347 2 Li :dxy -9.8636 -0.6280 1.8060 3 Li :dxy 0.9512 0.0582 -0.1615 4 Li :fxyz 0.1816 -1.2694 0.2616 5 Li :fxyz -0.0723 0.4298 -0.1858 6 Li :g500 1.0822 0.1421 -0.2088 7 Li :g500 1.0822 0.1421 -0.2088 8 Li :g500 1.1389 -0.3236 -0.2471 9 F :dxy -0.0044 -0.0065 -0.0411 10 F :dxy -0.0262 0.1863 -0.0070 11 F :dxy -0.1733 1.8348 -0.0464 12 F :fxyz 0.0051 0.0023 -0.0909 13 F :fxyz -0.0089 -0.0040 1.0860 14 F :g500 0.0027 -0.0355 -0.0267 15 F :g500 0.0027 -0.0355 -0.0267 16 F :g500 0.0025 -0.0334 -0.0319 Total CPU time used in SIRIUS : 2.54 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 21:03:37 2020 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -26.1327 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4810 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -106.8844291042328791 Iter. 1: Coupled cluster CC2 energy : -106.8843358567862936 Iter. 2: Coupled cluster CC2 energy : -106.8868099820149808 Iter. 3: Coupled cluster CC2 energy : -106.8875386619250207 Iter. 4: Coupled cluster CC2 energy : -106.8874534086204591 Iter. 5: Coupled cluster CC2 energy : -106.8874535639290713 Iter. 6: Coupled cluster CC2 energy : -106.8875003400614645 Iter. 7: Coupled cluster CC2 energy : -106.8875036831702943 Iter. 8: Coupled cluster CC2 energy : -106.8875005270026151 Iter. 9: Coupled cluster CC2 energy : -106.8875005523769488 Iter. 10: Coupled cluster CC2 energy : -106.8875004776946156 Iter. 11: Coupled cluster CC2 energy : -106.8875004271933733 Iter. 12: Coupled cluster CC2 energy : -106.8875004493007310 Iter. 13: Coupled cluster CC2 energy : -106.8875004501040564 CC2 energy converged to within 0.10D-07 is -106.887500450104 Final 2-norm of the CC vector function: 6.61114365D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5940637576 Total MP2 energy: -106.8844291042 Total CC2 energy: -106.8875004501 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172457967 5.9115588410 2 0.2955295404 8.0417678693 3 0.3248193027 8.8387828435 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.670254653441063 @@ 1 2 -106.591970909702823 @@ 1 3 -106.562681147444678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8969 % Double Excitation Contribution : 7.1031 % ||T1||/||T2|| : 3.6164 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 | | 0.732682 | | 1 1 | 3 2 | 59 | | -0.539319 | | 1 1 | 6 2 | 62 | | 0.193253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.062537 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.063069 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192766 Printed all double excitations greater than 0.053303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7038 % Double Excitation Contribution : 7.2962 % ||T1||/||T2|| : 3.5645 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 | | 0.839788 | | 1 1 | 4 2 | 60 | | -0.384544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.072593 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071200 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.055326 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.055326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.192566 Printed all double excitations greater than 0.054023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4691 % Double Excitation Contribution : 7.5309 % ||T1||/||T2|| : 3.5041 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 | | 0.615252 | | 1 1 | 3 2 | 59 | | 0.658075 | | 1 1 | 6 2 | 62 | | -0.239851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.062262 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.055134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.192322 Printed all double excitations greater than 0.054885 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2153944226 5.8611803894 2 0.2932053415 7.9785232000 3 0.3241079906 8.8194270583 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.672106027528201 @@ 1 2 -106.594295108602907 @@ 1 3 -106.563392459481946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5838 % Double Excitation Contribution (+/-): 0.8246 % / 1.5916 % ||T1||/||T2|| : 6.3551 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 | | 0.740321 | | 1 1 | 3 2 | 59 | | -0.554099 | | 1 1 | 7 2 | 63 | | -0.200347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.008004 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009340 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.006237 | | 1 1 1 1 | 29 1 2 1 | 85 1 | (+) 3571 | -0.006588 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.006770 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009767 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006972 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011081 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008017 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.006396 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.007297 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.006732 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006423 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007373 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.006611 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.010676 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.025104 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028963 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009230 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015133 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.015346 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007336 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.008581 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011719 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.008015 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.015743 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.020014 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.010988 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011222 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006871 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008513 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.006278 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008744 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010375 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.017528 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020810 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015367 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.016897 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022455 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026012 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019334 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021223 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015987 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018027 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013991 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015218 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.011113 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.012370 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007057 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007822 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006821 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007126 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006471 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007101 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011508 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014749 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.010057 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.011238 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015788 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019208 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.012948 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.014363 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012169 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.013935 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010046 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010985 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007887 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008839 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006889 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008744 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010375 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.017528 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020810 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015367 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.016897 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022455 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026012 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019334 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021223 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015987 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018027 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013991 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015218 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.011113 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.012370 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007057 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007822 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006821 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007126 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006471 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007101 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011508 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014749 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.010057 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.011238 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015788 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019208 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.012948 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.014363 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012169 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.013935 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010046 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010985 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007887 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008839 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.006218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3152 % Double Excitation Contribution (+/-): 0.9047 % / 1.7801 % ||T1||/||T2|| : 6.0205 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 | | 0.840077 | | 1 1 | 4 2 | 60 | | -0.403830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.035267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9762 % Double Excitation Contribution (+/-): 1.0132 % / 2.0106 % ||T1||/||T2|| : 5.6631 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 | | 0.635347 | | 1 1 | 3 2 | 59 | | 0.666757 | | 1 1 | 6 2 | 62 | | -0.246448 | | 1 1 | 7 2 | 63 | | 0.203305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007417 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.008413 | | 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.007338 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.008523 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009179 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.009015 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010165 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.010180 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.010984 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.034435 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.032666 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028700 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.010264 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.013809 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013790 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007120 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010597 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009199 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.013698 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.022411 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.027099 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009156 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013800 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.013993 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.007514 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.010755 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.010000 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.008865 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009401 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010455 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018797 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019839 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.016584 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017686 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022026 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.023166 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019837 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021450 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013621 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014871 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012969 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013977 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.010434 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011502 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.009411 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009902 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.016996 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.019383 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.014893 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.016407 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.020349 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.023737 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.018538 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.020293 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.014168 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.016207 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.012935 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.014104 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.010310 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.011479 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007163 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008498 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009401 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010455 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018797 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019839 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.016584 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017686 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022026 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.023166 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019837 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021450 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013621 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014871 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012969 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013977 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.010434 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011502 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.009411 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009902 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.016996 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.019383 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.014893 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.016407 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.020349 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.023737 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.018538 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.020293 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.014168 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.016207 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.012935 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.014104 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.010310 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.011479 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007163 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.006956 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2898486857 7.8871839496 2 0.3321793347 9.0390595036 3 0.3583107004 9.7501301345 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.597651764394925 @@ 2 2 -106.555321115387926 @@ 2 3 -106.529189749725774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8489 % Double Excitation Contribution : 7.1511 % ||T1||/||T2|| : 3.6033 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 | | 0.822749 | | 2 1 | 2 2 | 33 | | -0.451593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057442 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056600 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.066759 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.068188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192716 Printed all double excitations greater than 0.053483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4030 % Double Excitation Contribution : 6.5970 % ||T1||/||T2|| : 3.7628 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 | | 0.736189 | | 1 2 | 3 1 | 65 | | -0.534344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.193290 Printed all double excitations greater than 0.051369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6353 % Double Excitation Contribution : 7.3647 % ||T1||/||T2|| : 3.5466 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 | | 0.462587 | | 2 1 | 2 2 | 33 | | 0.796150 | | 2 1 | 4 2 | 35 | | 0.262399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.062840 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.063648 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.056890 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | 0.054609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2888616056 7.8603241335 2 0.3299994392 8.9797415281 3 0.3574214976 9.7259336969 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.598638844502915 @@ 2 2 -106.557501010943781 @@ 2 3 -106.530078952472749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3209 % Double Excitation Contribution (+/-): 0.8648 % / 1.8142 % ||T1||/||T2|| : 6.0271 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 | | 0.833659 | | 2 1 | 2 2 | 33 | | -0.470753 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.033776 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.034575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7624 % Double Excitation Contribution (+/-): 0.6874 % / 1.5502 % ||T1||/||T2|| : 6.6099 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 | | 0.740355 | | 1 2 | 3 1 | 65 | | -0.546374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.024553 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008947 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.013015 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.012482 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.007146 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.009740 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010765 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021579 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018602 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027463 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.022964 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.019251 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016279 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012261 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008334 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.006463 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007355 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011538 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.008595 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006154 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.006809 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011153 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014055 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.009536 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.010696 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015320 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018287 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012154 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.013344 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.011746 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.013151 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009390 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010194 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.007247 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007755 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008226 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.006600 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.008742 | | 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | 0.006232 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.007846 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.012187 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008752 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.009121 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010293 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006680 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008331 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008626 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010147 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017289 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.020178 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014919 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016400 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.022097 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025105 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.018548 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.020134 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.015592 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017152 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013280 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.014333 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.010385 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.011047 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006905 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007294 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006812 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007317 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.009464 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.011150 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.016425 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016837 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009406 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.009032 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.006910 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019938 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012216 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007760 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.022720 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015368 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014405 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007722 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.015984 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024273 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.006766 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014137 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.012091 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019088 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.015271 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014347 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.011844 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.008559 | | 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.006963 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.006645 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006061 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.009364 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.005983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1844 % Double Excitation Contribution (+/-): 0.9286 % / 1.8871 % ||T1||/||T2|| : 5.8750 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 | | 0.487744 | | 2 1 | 2 2 | 33 | | 0.804381 | | 2 1 | 4 2 | 35 | | 0.276160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007050 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007843 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007497 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.024418 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015967 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.012360 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014030 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.018281 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017686 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015565 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.017002 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.009940 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011302 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.009828 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010881 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007931 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008993 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007456 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008077 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013939 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015104 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012970 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.013976 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.016001 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017569 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015652 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.016937 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010055 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011305 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010059 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010890 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.008109 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008975 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009188 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031156 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.032197 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010727 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016328 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016532 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.008121 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008725 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.012698 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012810 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.020915 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.019024 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019196 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.020028 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.027566 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.022250 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.023743 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.017086 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018934 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.015746 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.016617 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007997 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006721 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006961 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008032 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.013237 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008541 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.013612 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007741 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.022172 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.022136 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.008346 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.010589 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010618 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.008264 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.008707 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.010686 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.010040 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.012025 | | 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.006918 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007937 | | 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.007202 | | 1 1 2 1 | 41 42 1 1 | 103 42 | (+) 5597 | 0.007172 | | 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | 0.007016 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.012625 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.013460 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.007699 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008272 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.007622 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007730 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006951 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010405 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011350 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.020199 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.022354 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.017463 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.018949 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.024831 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.027518 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.021674 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.023641 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.016948 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.018774 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.015207 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.016491 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.012151 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.013431 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.007453 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008345 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.007445 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.007732 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.006955 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.007236 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.008066 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.018587 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.011094 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.019364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.006712 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2898486857 7.8871839496 2 0.3321793347 9.0390595036 3 0.3583107004 9.7501301345 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.597651764394925 @@ 3 2 -106.555321115387898 @@ 3 3 -106.529189749725774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8489 % Double Excitation Contribution : 7.1511 % ||T1||/||T2|| : 3.6033 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 | | 0.822749 | | 3 1 | 2 2 | 33 | | -0.451593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056600 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057442 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.066759 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.068188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192716 Printed all double excitations greater than 0.053483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4030 % Double Excitation Contribution : 6.5970 % ||T1||/||T2|| : 3.7628 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 | | 0.736189 | | 1 3 | 3 1 | 81 | | -0.534344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.193290 Printed all double excitations greater than 0.051369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6353 % Double Excitation Contribution : 7.3647 % ||T1||/||T2|| : 3.5466 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 | | 0.462587 | | 3 1 | 2 2 | 33 | | 0.796150 | | 3 1 | 4 2 | 35 | | 0.262399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.062840 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.063648 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.054609 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2888616056 7.8603241335 2 0.3299994392 8.9797415281 3 0.3574214976 9.7259336969 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.598638844502915 @@ 3 2 -106.557501010943767 @@ 3 3 -106.530078952472749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3209 % Double Excitation Contribution (+/-): 0.8648 % / 1.8142 % ||T1||/||T2|| : 6.0271 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 | | 0.833659 | | 3 1 | 2 2 | 33 | | -0.470753 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.033776 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.034575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7624 % Double Excitation Contribution (+/-): 0.6874 % / 1.5502 % ||T1||/||T2|| : 6.6099 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 | | 0.740355 | | 1 3 | 3 1 | 81 | | -0.546374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.009121 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010293 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006680 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010147 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.020178 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016400 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025105 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.020134 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017152 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.014333 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.011047 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007294 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007317 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010765 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021579 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018602 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027463 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.022964 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.019251 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016279 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012261 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008334 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.009464 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.011150 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.016425 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016837 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009406 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.009032 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014347 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011538 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.008595 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006154 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008226 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007760 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008331 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.006910 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019938 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012216 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006061 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014405 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007722 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.015984 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024273 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.024553 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008947 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.013015 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.012482 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.007146 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.009740 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.006463 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007355 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.006809 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014055 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.010696 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018287 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.013344 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.013151 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010194 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007755 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.006766 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014137 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.012091 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019088 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.015271 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.006600 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.022720 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015368 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.008742 | | 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | 0.006232 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.007846 | | 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.006963 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.012187 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008752 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.011844 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.008559 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.009364 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.006645 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006061 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014919 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.018548 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012154 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013280 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009390 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.010385 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.007247 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006812 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008626 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.009536 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.015592 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.011746 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006905 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017289 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011153 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.022097 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.005983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1844 % Double Excitation Contribution (+/-): 0.9286 % / 1.8871 % ||T1||/||T2|| : 5.8750 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 | | 0.487744 | | 3 1 | 2 2 | 33 | | 0.804381 | | 3 1 | 4 2 | 35 | | 0.276160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007050 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007843 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008077 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015104 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.013976 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017569 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.016937 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011305 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010890 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008975 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007497 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.024418 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015967 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012360 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014030 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018281 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017686 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015565 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.017002 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009940 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011302 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.009828 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010881 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007931 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008993 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009188 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031156 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.032197 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010727 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.016328 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016532 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.008121 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008725 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.012698 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011350 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.022354 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.018949 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.027518 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.023641 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018774 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.016491 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008032 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007997 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006721 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.013431 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008345 | | 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007732 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006955 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.013237 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008541 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.013612 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007741 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.022172 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.022136 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.008346 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.010589 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010618 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.008264 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.008707 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.010686 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.010040 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.012025 | | 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.006918 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007937 | | 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.007202 | | 1 1 3 1 | 25 42 1 1 | 103 42 | (+) 5597 | 0.007172 | | 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | 0.007016 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.018587 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.011094 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.019364 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012810 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.020915 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.019024 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.019196 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.020028 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.027566 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.022250 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.023743 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.017086 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.018934 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.015746 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.016617 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.012625 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.013460 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.007699 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008272 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.007622 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.007730 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.006951 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.007236 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.008066 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015652 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010055 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010059 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.008109 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006961 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010405 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.020199 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.017463 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.024831 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.021674 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.016948 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.015207 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.012151 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.007453 | | 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.007445 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007456 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.013939 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.012970 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.016001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.006712 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3926227884 10.6838095452 2 0.4026018955 10.9553548626 3 0.4038629740 10.9896705524 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.494877661687553 @@ 4 2 -106.484898554584504 @@ 4 3 -106.483637476149937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8311 % Double Excitation Contribution : 7.1689 % ||T1||/||T2|| : 3.5985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.951224 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.073696 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.064871 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.058684 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.076602 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.064871 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.058684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192698 Printed all double excitations greater than 0.053550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2909 % Double Excitation Contribution : 6.7091 % ||T1||/||T2|| : 3.7290 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 | | 0.581005 | | 2 3 | 2 1 | 65 | | -0.321861 | | 3 2 | 1 1 | 33 | | 0.581005 | | 3 2 | 2 1 | 34 | | -0.321861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.014630 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020346 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.019701 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.015693 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011856 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020114 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.015510 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023874 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.016404 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010753 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020628 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037695 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032664 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.044556 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039188 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029080 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026136 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019882 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012850 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013526 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.018670 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016128 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.013387 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010958 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.018491 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.013725 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021706 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.024579 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.014684 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.025489 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012440 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.040374 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.040567 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016537 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018500 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033531 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.028998 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.039162 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034743 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.025245 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023019 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.017966 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011317 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011909 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.012325 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.013394 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019259 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019624 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.010393 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.016473 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014347 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011854 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.024579 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014684 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025489 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012440 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.040374 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020628 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037695 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032664 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044556 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039188 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029080 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026136 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019882 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012850 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013526 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.012325 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.013394 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.019259 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019624 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010393 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020114 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.015510 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023874 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.018670 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016128 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013387 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.040567 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016537 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020346 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019701 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.015693 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010958 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014630 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016404 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.010753 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018500 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033531 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.028998 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039162 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.034743 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.025245 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023019 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.017966 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011317 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011909 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.018491 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.013725 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021706 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.016473 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014347 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011854 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193174 Printed all double excitations greater than 0.010361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4319 % Double Excitation Contribution : 6.5681 % ||T1||/||T2|| : 3.7716 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 | | 0.584414 | | 2 3 | 2 1 | 65 | | -0.318173 | | 3 2 | 1 1 | 33 | | -0.584414 | | 3 2 | 2 1 | 34 | | 0.318173 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014723 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020480 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.019828 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015791 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.017550 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.014534 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023007 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016509 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010821 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018332 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036749 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032491 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044549 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039384 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029210 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026286 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.019999 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012925 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013608 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.018299 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015836 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013189 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010351 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.017550 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013392 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021130 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.024759 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.014793 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.025674 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012540 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.040672 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.040849 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016651 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.018332 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033438 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029054 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039349 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035020 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.025503 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023236 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.018146 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011442 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012014 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.012189 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.013255 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019045 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019396 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010271 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.016371 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014341 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011819 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.024759 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014793 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025674 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012540 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.040672 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018332 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036749 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032491 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044549 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039384 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029210 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026286 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019999 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012925 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013608 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.012189 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.013255 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.019045 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019396 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010271 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017550 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.014534 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023007 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.018299 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015836 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013189 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.040849 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016651 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020480 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019828 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.015791 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010351 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014723 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016509 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.010821 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018332 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033438 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029054 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039349 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.035020 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.025503 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023236 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.018146 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011442 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012014 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.017550 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.013392 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021130 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.016371 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014341 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193320 Printed all double excitations greater than 0.010251 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3929214057 10.6919353353 2 0.4007027162 10.9036755633 3 0.4036407941 10.9836247309 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.494579044385091 @@ 4 2 -106.486797733948976 @@ 4 3 -106.483859656008690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2017 % Double Excitation Contribution (+/-): 0.9361 % / 1.8623 % ||T1||/||T2|| : 5.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.972745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.037711 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.039187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5796 % Double Excitation Contribution (+/-): 0.7785 % / 1.6418 % ||T1||/||T2|| : 6.3495 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 | | 0.582103 | | 2 3 | 2 1 | 65 | | -0.339520 | | 3 2 | 1 1 | 33 | | 0.582103 | | 3 2 | 2 1 | 34 | | -0.339520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | -0.006314 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007311 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009520 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010165 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.009283 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009849 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007531 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007843 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008905 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007626 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011992 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006947 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008201 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008930 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018037 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016015 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022052 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019549 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014552 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013089 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009966 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006449 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006775 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.009776 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008465 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007063 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008043 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006682 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008310 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010845 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010907 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.012244 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.006645 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007313 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.011390 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.012713 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.018518 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.020153 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018864 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020256 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007420 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008253 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007868 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011085 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015959 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012068 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014184 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017161 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019359 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016128 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017329 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.011746 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012635 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.010878 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011529 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.008626 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.009007 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006421 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.006983 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009212 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010101 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009585 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010305 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008100 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008616 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007077 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007528 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006254 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010907 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.012244 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006645 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007313 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011390 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012713 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.018518 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020153 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008930 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018037 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016015 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022052 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019549 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014552 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013089 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009966 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006449 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006775 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006421 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.006983 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009212 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010101 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009585 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010305 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008905 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007626 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011992 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009776 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008465 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007063 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.008626 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018864 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020256 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007420 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008253 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009520 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010165 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009283 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009849 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007531 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007843 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011085 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012068 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017161 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008310 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.010878 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | -0.006314 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007311 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006947 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008201 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007868 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015959 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014184 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019359 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017329 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012635 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011529 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.009007 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008043 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006682 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010845 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008616 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007528 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006254 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016128 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008100 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.011746 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.006223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4713 % Double Excitation Contribution (+/-): 0.8108 % / 1.7178 % ||T1||/||T2|| : 6.2086 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 | | 0.595995 | | 2 3 | 2 1 | 65 | | -0.326068 | | 3 2 | 1 1 | 33 | | -0.595995 | | 3 2 | 2 1 | 34 | | 0.326068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | 0.006483 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007507 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009778 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010442 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009525 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010110 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007725 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.008050 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009807 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007765 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011917 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007131 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008418 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010439 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019189 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016695 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022827 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020131 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014970 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013448 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.010237 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006621 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006954 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009499 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008246 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006830 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008170 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.006541 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008442 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010690 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.011265 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.012613 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006864 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007539 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011770 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.013087 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.006393 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.019095 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.020736 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.019393 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.020820 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007619 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008488 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008253 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011754 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016597 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012687 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014681 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017939 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019940 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016807 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017792 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012171 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012923 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011245 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011804 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.008926 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.009214 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.006788 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008948 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009756 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009247 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009937 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008080 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008263 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007109 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007211 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011265 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.012613 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006864 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007539 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011770 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.013087 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006393 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.019095 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020736 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010439 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019189 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016695 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022827 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020131 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014970 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013448 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.010237 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006621 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006954 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.006788 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008948 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009756 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009247 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009937 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009807 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007765 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011917 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009499 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008246 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006830 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.008926 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.019393 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020820 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007619 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008488 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009778 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010442 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009525 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.010110 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007725 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.008050 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011754 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012687 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017939 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008442 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011245 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | -0.006483 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007507 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007131 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008418 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008253 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016597 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014681 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019940 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017792 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012923 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011804 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.009214 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008170 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006541 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010690 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008263 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007211 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016807 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008080 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.012171 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.006361 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.8875004501040564 Iter. 1: Coupled cluster CCSD energy : -106.8779489457384670 Iter. 2: Coupled cluster CCSD energy : -106.8805654778923042 Iter. 3: Coupled cluster CCSD energy : -106.8818252424916864 Iter. 4: Coupled cluster CCSD energy : -106.8817055111440624 Iter. 5: Coupled cluster CCSD energy : -106.8816486563816852 Iter. 6: Coupled cluster CCSD energy : -106.8816451016623432 Iter. 7: Coupled cluster CCSD energy : -106.8816395333889062 Iter. 8: Coupled cluster CCSD energy : -106.8816390449713509 Iter. 9: Coupled cluster CCSD energy : -106.8816406486546953 Iter. 10: Coupled cluster CCSD energy : -106.8816406653880051 Iter. 11: Coupled cluster CCSD energy : -106.8816408064411405 Iter. 12: Coupled cluster CCSD energy : -106.8816408897366586 Iter. 13: Coupled cluster CCSD energy : -106.8816408931269422 CCSD energy converged to within 0.10D-07 is -106.881640893127 Final 2-norm of the CC vector function: 7.33777573D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5940637576 Total RSTAR energy: -106.8875004501 Total CCSD energy: -106.8816408931 +--------------------------------------------+ ! 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 0.2496173622 6.7924339473 2 0.3316849711 9.0256071865 3 0.3670150896 9.9869886133 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.632023530964076 @@ 1 2 -106.549955921981777 @@ 1 3 -106.514625803552079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5825 % Double Excitation Contribution : 4.4175 % ||T1||/||T2|| : 4.6516 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 | | 0.713076 | | 1 1 | 3 2 | 59 | | -0.558562 | | 1 1 | 6 2 | 62 | | 0.208128 | | 1 1 | 7 2 | 63 | | -0.198788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.044411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6146 % Double Excitation Contribution : 4.3854 % ||T1||/||T2|| : 4.6693 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 | | 0.813676 | | 1 1 | 4 2 | 60 | | -0.426711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.044426 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.053280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7351 % Double Excitation Contribution : 4.2649 % ||T1||/||T2|| : 4.7379 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 | | 0.659792 | | 1 1 | 3 2 | 59 | | 0.619677 | | 1 1 | 6 2 | 62 | | -0.260509 | | 1 1 | 7 2 | 63 | | 0.207839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.042058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041303 -------------------------- 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 0.2428175650 6.6074020529 2 0.3264883868 8.8842009327 3 0.3658419918 9.9550669978 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.638823328171881 @@ 1 2 -106.555152506348705 @@ 1 3 -106.515798901369692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5388 % Double Excitation Contribution (+/-): 0.4146 % / 1.0465 % ||T1||/||T2|| : 8.2121 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 | | 0.706863 | | 1 1 | 3 2 | 59 | | -0.571462 | | 1 1 | 6 2 | 62 | | 0.199380 | | 1 1 | 7 2 | 63 | | -0.237446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005531 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006550 | | 1 1 1 1 | 29 1 2 1 | 85 1 | (+) 3571 | -0.005378 | | 1 1 1 1 | 29 1 2 1 | 85 1 | (-) 3571 | -0.005093 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.005241 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007767 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006174 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009070 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007267 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005424 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.006018 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005726 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005550 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.007369 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.014715 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021163 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.008356 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.012155 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.012641 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.006817 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007096 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010567 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.004927 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.006316 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010675 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.016469 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006067 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009704 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010199 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.005173 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006151 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008422 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.005764 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005516 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.005851 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005986 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.009925 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.012667 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.009069 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.010935 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013890 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.017508 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.012817 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.015736 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010890 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.013625 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009995 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.012356 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008041 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.010286 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.005144 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006584 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.004873 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005852 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005718 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007541 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.010359 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.006805 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.008501 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.011056 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.014618 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.009626 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012186 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009247 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011746 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007935 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009978 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006285 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008205 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.005441 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.005634 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.005031 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.006041 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | -0.005007 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005986 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.009925 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.012667 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.009069 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.010935 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013890 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.017508 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.012817 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.015736 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010890 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.013625 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009995 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.012356 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008041 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.010286 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.005144 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006584 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.004873 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005852 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005718 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007541 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.010359 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.006805 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.008501 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.011056 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.014618 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.009626 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012186 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009247 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011746 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007935 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009978 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006285 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008205 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.005441 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.005634 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.005031 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.006041 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | -0.005007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.004835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.4263 % / 1.0534 % ||T1||/||T2|| : 8.1596 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 | | 0.789728 | | 1 1 | 4 2 | 60 | | -0.442461 | | 1 1 | 6 2 | 62 | | 0.234886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.024888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4546 % Double Excitation Contribution (+/-): 0.4433 % / 1.1021 % ||T1||/||T2|| : 7.9818 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 | | 0.681677 | | 1 1 | 3 2 | 59 | | 0.612007 | | 1 1 | 6 2 | 62 | | -0.262861 | | 1 1 | 7 2 | 63 | | 0.218642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005497 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006360 | | 1 1 1 1 | 29 1 2 1 | 85 1 | (+) 3571 | -0.005104 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.005607 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007796 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006727 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008962 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007851 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005078 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.006149 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.005294 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005347 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005657 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.005506 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.015964 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.020014 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.022189 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009494 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.012133 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.012336 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007342 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006112 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010456 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.005010 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008361 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.012263 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.018646 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.007761 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010536 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010892 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.006178 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.005874 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.009241 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007741 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007888 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.005951 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005023 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005800 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010698 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011825 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010021 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.011256 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014056 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.015727 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.014009 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.016284 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009681 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011509 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009998 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.011897 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008225 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.010109 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006115 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005162 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005900 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005447 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005173 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.008749 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.010791 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008045 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.009684 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.011498 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014761 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.011423 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013948 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008810 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011338 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008629 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010724 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.007013 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.008979 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.005650 | | 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | -0.005178 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.006607 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005606 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.005369 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.005603 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005023 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005800 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010698 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011825 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010021 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.011256 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014056 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.015727 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.014009 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.016284 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009681 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011509 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009998 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.011897 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008225 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.010109 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006115 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005162 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005900 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005447 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005173 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.008749 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.010791 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008045 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.009684 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.011498 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014761 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.011423 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013948 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008810 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011338 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008629 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010724 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.007013 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.008979 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.005650 | | 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | -0.005178 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.006607 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005606 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.005369 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.005603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.004973 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234249901 8.8008416685 2 0.3569709624 9.7136740087 3 0.3961305445 10.7792604435 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.558215903034835 @@ 2 2 -106.524669930763409 @@ 2 3 -106.485510348635231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7037 % Double Excitation Contribution : 4.2963 % ||T1||/||T2|| : 4.7197 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 | | 0.775482 | | 2 1 | 2 2 | 33 | | -0.520326 | | 2 1 | 3 2 | 34 | | -0.195851 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.048695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5762 % Double Excitation Contribution : 4.4238 % ||T1||/||T2|| : 4.6481 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 | | 0.715880 | | 1 2 | 3 1 | 65 | | -0.553031 | | 1 2 | 7 1 | 69 | | -0.204101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.044842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7038 % Double Excitation Contribution : 4.2962 % ||T1||/||T2|| : 4.7198 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 | | 0.556775 | | 2 1 | 2 2 | 33 | | 0.740464 | | 2 1 | 4 2 | 35 | | 0.292077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.045661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 ******************************************************************************* -------------------------- 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 0.3213399764 8.7441055591 2 0.3519024898 9.5757538543 3 0.3946974797 10.7402647681 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.560300916755253 @@ 2 2 -106.529738403331422 @@ 2 3 -106.486943413380004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.3984 % / 1.0689 % ||T1||/||T2|| : 8.1947 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 | | 0.772295 | | 2 1 | 2 2 | 33 | | -0.538970 | | 2 1 | 3 2 | 34 | | -0.207133 | | 2 1 | 4 2 | 35 | | -0.211592 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.024273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6169 % Double Excitation Contribution (+/-): 0.3424 % / 1.0406 % ||T1||/||T2|| : 8.4441 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 | | 0.707944 | | 1 2 | 3 1 | 65 | | -0.562048 | | 1 2 | 7 1 | 69 | | -0.226616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.016858 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.006829 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.009568 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.009500 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.005566 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007710 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.006757 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.014423 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.012958 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.020611 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.018674 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016645 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.014995 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.011478 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.007969 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.005908 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006793 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011773 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.008908 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006424 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.006089 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.007491 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.010100 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.006540 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.008192 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.011029 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.014286 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.009110 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.011393 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009209 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011474 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007525 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009386 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.005797 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007183 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.005038 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.004709 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.005634 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.005052 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.005740 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.005011 | | 2 1 1 1 | 26 34 1 2 | 26 90 | (-) 11952 | 0.005162 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.005558 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006198 | | 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | 0.004849 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.005262 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.008132 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.006389 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.007458 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008565 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.005543 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.005023 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007956 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.004747 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.005973 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.010051 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.012589 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.008942 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.010746 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.014097 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.017419 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.012438 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.015034 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.011018 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.013504 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.009657 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.011820 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.007573 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.009181 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.005119 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006190 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.004970 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.006122 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.005038 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.006225 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.010932 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.012952 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.007585 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007600 | | 1 1 2 1 | 34 28 1 2 | 96 84 | (-) 11218 | -0.004911 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.005990 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.005607 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.010555 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.007319 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.004901 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.005414 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.014181 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.010656 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.006618 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.007863 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.014195 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.005078 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.011039 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.009814 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.016225 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.014152 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.013630 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.005379 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.008195 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006512 | | 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.004945 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.005131 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006405 | | 2 2 1 2 | 25 7 1 1 | 25 119 | (-) 15837 | -0.005096 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006648 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006405 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | 0.005096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.4270 % / 1.0859 % ||T1||/||T2|| : 8.0682 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 | | 0.585289 | | 2 1 | 2 2 | 33 | | 0.731932 | | 2 1 | 4 2 | 35 | | 0.304333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006628 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005465 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007668 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.005334 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014045 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010795 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.008184 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009784 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013186 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013574 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.012271 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.014311 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.008035 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009770 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008521 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010347 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007039 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008825 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005328 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005236 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.004967 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.008716 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010035 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008557 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009793 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011216 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013299 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.012135 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.014230 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007771 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009716 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008535 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010321 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007062 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008792 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005285 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005212 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005835 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018013 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022603 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.009088 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012653 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.013045 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007295 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006970 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.010919 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007570 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.011240 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010724 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.011638 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010415 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017015 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013724 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016448 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010320 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013334 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010444 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012626 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.006898 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005637 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006387 | | 2 1 1 1 | 8 46 1 1 | 8 46 | (-) 6038 | -0.004977 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.005178 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006080 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007465 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005653 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.005184 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006227 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006724 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.004975 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007475 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.005409 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015021 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018930 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.008526 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.010343 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010514 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.006470 | | 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005103 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009073 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.005684 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.008112 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.006655 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.009372 | | 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.005512 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006266 | | 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.005765 | | 1 1 2 1 | 41 42 1 1 | 103 42 | (+) 5597 | 0.005541 | | 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | 0.005803 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.008552 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010535 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005179 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006536 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.005158 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005978 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.005755 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005289 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006092 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.010825 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.012719 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.009762 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.011403 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014563 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017370 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.013655 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.016392 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010893 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.013274 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.010301 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.012530 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.008353 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.010483 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005116 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006564 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.005093 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.005980 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.005752 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.006784 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.008431 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.004972 | | 1 1 2 1 | 35 45 1 1 | 97 45 | (-) 5993 | -0.005212 | | 4 1 3 1 | 7 2 1 1 | 125 2 | (-) 259 | 0.005212 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.008338 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.005773 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.009313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.004920 ******************************************************************************* -------------------------- 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 0.3234249901 8.8008416685 2 0.3569709624 9.7136740087 3 0.3961305445 10.7792604435 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.558215903034835 @@ 3 2 -106.524669930763380 @@ 3 3 -106.485510348635245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7037 % Double Excitation Contribution : 4.2963 % ||T1||/||T2|| : 4.7197 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 | | 0.775482 | | 3 1 | 2 2 | 33 | | -0.520326 | | 3 1 | 3 2 | 34 | | -0.195851 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.048695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5762 % Double Excitation Contribution : 4.4238 % ||T1||/||T2|| : 4.6481 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 | | 0.715880 | | 1 3 | 3 1 | 81 | | -0.553031 | | 1 3 | 7 1 | 85 | | -0.204101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.044842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7038 % Double Excitation Contribution : 4.2962 % ||T1||/||T2|| : 4.7198 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 | | 0.556775 | | 3 1 | 2 2 | 33 | | 0.740464 | | 3 1 | 4 2 | 35 | | 0.292077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.045661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 ******************************************************************************* -------------------------- 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 0.3213399764 8.7441055591 2 0.3519024898 9.5757538543 3 0.3946974797 10.7402647681 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.560300916755253 @@ 3 2 -106.529738403331393 @@ 3 3 -106.486943413380018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.3984 % / 1.0689 % ||T1||/||T2|| : 8.1947 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 | | 0.772295 | | 3 1 | 2 2 | 33 | | -0.538970 | | 3 1 | 3 2 | 34 | | -0.207133 | | 3 1 | 4 2 | 35 | | -0.211592 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.024273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6169 % Double Excitation Contribution (+/-): 0.3424 % / 1.0406 % ||T1||/||T2|| : 8.4441 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 | | 0.707944 | | 1 3 | 3 1 | 81 | | -0.562048 | | 1 3 | 7 1 | 85 | | -0.226616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.007458 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008565 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.005543 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.005973 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.012589 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.010746 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.017419 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.015034 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.013504 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.011820 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.009181 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006190 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.006122 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.006757 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.014423 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.012958 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.020611 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.018674 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016645 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.014995 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.011478 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.007969 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.005038 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.006225 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.010932 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.012952 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.007585 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007600 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.013630 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011773 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.008908 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006424 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.006089 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.004709 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.005740 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.005011 | | 3 1 1 1 | 27 55 1 2 | 27 111 | (-) 14767 | 0.005162 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.005414 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.005023 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007956 | | 4 1 2 1 | 4 49 1 2 | 66 105 | (-) 14002 | -0.004911 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.005990 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.010555 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.007319 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006405 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | 0.005096 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.006618 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.007863 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.014195 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.016858 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.006829 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.009568 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.009500 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.005566 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007710 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.005908 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006793 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.010100 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.008192 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.014286 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.011393 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011474 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009386 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007183 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.005038 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.005078 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.011039 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.009814 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.016225 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.014152 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.005634 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.005052 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.005607 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.005379 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.004901 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.005558 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.014181 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.010656 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006198 | | 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | 0.004849 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.005262 | | 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.004945 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.008132 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.006389 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.008195 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006512 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006648 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.005131 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006405 | | 1 2 3 2 | 51 27 1 1 | 129 139 | (-) 18621 | 0.005096 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.008942 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.012438 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.009110 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.009657 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007525 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.007573 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.005797 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.004970 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.004747 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.006540 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.011018 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009209 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.005119 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.010051 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.007491 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.014097 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.011029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.4270 % / 1.0859 % ||T1||/||T2|| : 8.0682 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 | | 0.585289 | | 3 1 | 2 2 | 33 | | 0.731932 | | 3 1 | 4 2 | 35 | | 0.304333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006628 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005465 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007668 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.005334 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.004967 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010035 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009793 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013299 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.014230 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009716 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010321 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008792 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005285 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005212 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014045 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010795 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008184 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009784 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013186 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013574 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.012271 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.014311 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008035 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009770 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008521 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010347 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007039 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008825 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005328 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005236 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005835 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018013 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022603 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.009088 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012653 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.013045 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007295 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006970 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.010919 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006092 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.012719 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.011403 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017370 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016392 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013274 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012530 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007465 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005653 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006227 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.006898 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005637 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006387 | | 3 1 1 1 | 8 46 2 1 | 39 46 | (-) 6069 | -0.004977 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010483 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006564 | | 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005980 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.005752 | | 1 1 3 1 | 47 2 1 1 | 125 2 | (-) 259 | 0.005212 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006724 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.004975 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007475 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.005409 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015021 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018930 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.008526 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.010343 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010514 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.006470 | | 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005103 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009073 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.005684 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.008112 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.006655 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.009372 | | 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.005512 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006266 | | 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.005765 | | 1 1 3 1 | 25 42 1 1 | 103 42 | (+) 5597 | 0.005541 | | 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | 0.005803 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.008338 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.005773 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.009313 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007570 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.011240 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010724 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.011638 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010415 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017015 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013724 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.016448 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010320 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.013334 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010444 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.012626 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.008552 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.010535 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005179 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006536 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.005158 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.005978 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.005755 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.006784 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.008431 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.004972 | | 1 1 3 1 | 19 45 1 1 | 97 45 | (-) 5993 | -0.005212 | | 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.005178 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.012135 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.007771 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008535 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.007062 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006080 | | 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.005184 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005289 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.010825 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.009762 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014563 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.013655 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010893 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.010301 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.008353 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005116 | | 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.005093 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.008716 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008557 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.004920 ******************************************************************************* -------------------------- 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 0.4284275037 11.6581054082 2 0.4299729099 11.7001580515 3 0.4314578243 11.7405646268 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.453213389466285 @@ 4 2 -106.451667983215529 @@ 4 3 -106.450183068850322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6779 % Double Excitation Contribution : 4.3221 % ||T1||/||T2|| : 4.7050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.951190 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.047044 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.044699 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.044662 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.059339 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.044699 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.044662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7042 % Double Excitation Contribution : 4.2958 % ||T1||/||T2|| : 4.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.545332 | | 2 3 | 2 1 | 65 | | -0.363045 | | 3 2 | 1 1 | 33 | | 0.545332 | | 3 2 | 2 1 | 34 | | -0.363045 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.009889 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009816 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009816 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.009889 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011437 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.014523 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014336 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012020 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008554 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009314 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016889 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.014001 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022251 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.008746 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013085 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.008656 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012002 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023663 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.021279 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031968 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.030223 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.024437 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.023173 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.017942 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011910 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012608 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.019192 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017247 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015158 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011530 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.008636 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014808 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.011738 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018742 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.010860 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.012156 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022480 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.026694 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.012182 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010405 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019855 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.017738 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025936 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.024578 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.019038 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.018158 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014344 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.009174 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009713 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.008443 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014339 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016710 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.009342 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.009427 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.015515 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014033 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011993 | | 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | 0.009256 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.010860 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012156 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022480 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012002 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023663 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.021279 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031968 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.030223 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024437 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023173 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.017942 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011910 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012608 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.008443 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014339 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016710 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.009342 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009427 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016889 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.014001 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022251 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.019192 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017247 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015158 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011530 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.026694 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012182 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014523 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.014336 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012020 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008554 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.008636 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011437 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013085 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.008656 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010405 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019855 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.017738 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025936 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.024578 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019038 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018158 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014344 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009174 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009713 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014808 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.011738 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018742 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.015515 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014033 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011993 | | 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | 0.009256 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.009314 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.008746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.008290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8810 % Double Excitation Contribution : 4.1190 % ||T1||/||T2|| : 4.8247 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 | | 0.553340 | | 2 3 | 2 1 | 65 | | -0.364169 | | 3 2 | 1 1 | 33 | | -0.553340 | | 3 2 | 2 1 | 34 | | 0.364169 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010055 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010055 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010055 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.010055 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011572 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.014735 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014542 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012196 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008548 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.014408 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.012954 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021343 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013259 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.008775 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.010414 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.022813 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.021092 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031950 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.030477 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024610 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023412 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.018132 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012037 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012761 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.018846 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016960 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015011 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | -0.011421 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.008397 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.014408 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.011553 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018492 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.011021 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012347 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.022831 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.027091 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012363 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.010414 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.019945 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.017869 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026192 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.024892 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019305 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018434 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.014572 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009334 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009877 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.008496 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.014431 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.016786 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.009373 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009461 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.015495 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014053 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012053 | | 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | -0.009344 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.011021 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012347 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022831 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.010414 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022813 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.021092 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031950 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.030477 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024610 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023412 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018132 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012037 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012761 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.008496 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014431 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016786 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.009373 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009461 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014408 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.012954 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021343 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.018846 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016960 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015011 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011421 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.027091 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012363 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014735 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.014542 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012196 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008548 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.008397 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011572 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013259 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.008775 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010414 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019945 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.017869 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026192 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.024892 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019305 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018434 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014572 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009334 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009877 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014408 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.011553 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018492 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.015495 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014053 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012053 | | 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | 0.009344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.008118 ******************************************************************************* -------------------------- 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 0.4262955273 11.6000913792 2 0.4286483050 11.6641137172 3 0.4309920481 11.7278902123 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.455345365867927 @@ 4 2 -106.452992588168456 @@ 4 3 -106.450648845025270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6388 % Double Excitation Contribution (+/-): 0.3442 % / 1.0169 % ||T1||/||T2|| : 8.5127 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 | | 0.536736 | | 2 3 | 2 1 | 65 | | -0.383088 | | 3 2 | 1 1 | 33 | | 0.536736 | | 3 2 | 2 1 | 34 | | -0.383088 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | -0.004808 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004871 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004871 | | 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | -0.004808 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005616 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006149 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007151 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006112 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007063 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.005125 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005917 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007399 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.006756 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011097 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.004709 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006434 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.004996 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010974 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.010172 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015460 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.014775 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011967 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011383 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008822 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005866 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006209 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.009946 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008940 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007962 | | 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | -0.006091 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005978 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.005403 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005854 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009110 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.004690 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.005399 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.005270 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.006041 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009709 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011104 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011386 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013150 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.004827 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.005985 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005334 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008963 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.006375 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.008369 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009770 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012432 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010049 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.011968 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007560 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009286 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007402 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008899 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.005947 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007040 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004774 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006659 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007663 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007630 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008876 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.004948 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.004997 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.006362 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.007931 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005667 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007187 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005169 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006249 | | 2 1 3 1 | 6 7 1 2 | 69 63 | (-) 23853 | -0.004857 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.004690 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.005399 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.005270 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.006041 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009709 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011104 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.004996 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010974 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010172 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015460 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.014775 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011967 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011383 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008822 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005866 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006209 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006659 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007663 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007630 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008876 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.004948 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.004997 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007399 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.006756 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011097 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009946 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008940 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007962 | | 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.006091 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.005947 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011386 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.013150 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.004827 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.005985 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006149 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007151 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006112 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007063 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005125 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005917 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005334 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006375 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009770 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005854 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007402 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005169 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005616 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004709 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006434 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008963 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008369 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012432 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.011968 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009286 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008899 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007040 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004774 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005978 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005403 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009110 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007931 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007187 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006249 | | 2 2 3 2 | 11 8 1 1 | 74 120 | (-) 29216 | -0.004857 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010049 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006362 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007560 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.004667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.4417 % / 1.1074 % ||T1||/||T2|| : 7.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.030206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.3554 % / 1.0673 % ||T1||/||T2|| : 8.3239 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 | | 0.559018 | | 2 3 | 2 1 | 65 | | -0.370917 | | 3 2 | 1 1 | 33 | | -0.559018 | | 3 2 | 2 1 | 34 | | 0.370917 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | 0.005029 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005029 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005029 | | 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | -0.005029 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005861 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006389 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007442 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006361 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007347 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005348 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006160 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008445 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007075 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011245 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004905 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006702 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.006095 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012049 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.010861 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016347 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015482 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012532 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011895 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.009215 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006125 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006481 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009802 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008817 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007778 | | 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | 0.005938 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006001 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.005314 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006019 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008982 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.004838 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.005589 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.005425 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.006250 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010040 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011536 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.011826 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.013686 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005065 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006242 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005812 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009441 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.006844 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.008785 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010450 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012993 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010699 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012479 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008024 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009640 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007838 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009242 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.006309 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.007305 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004955 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006320 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007355 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007314 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008554 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.004773 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.004824 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.006430 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007675 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005799 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006956 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005216 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006007 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.004838 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.005589 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.005425 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.006250 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010040 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011536 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006095 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012049 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010861 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016347 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015482 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012532 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011895 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009215 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006125 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006481 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006320 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007355 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007314 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008554 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.004773 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.004824 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008445 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007075 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011245 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009802 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008817 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007778 | | 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.005938 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006309 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011826 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.013686 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005065 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006242 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006389 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007442 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006361 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007347 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005348 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006160 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005812 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006844 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010450 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006019 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007838 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005216 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005861 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004905 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006702 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009441 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008785 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012993 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012479 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009640 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009242 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007305 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004955 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006001 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005314 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008982 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007675 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006956 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006007 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010699 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006430 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008024 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.004771 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.8816408931269422 Iter. 1: Coupled cluster CC3 energy : -106.8907740040821466 Iter. 2: Coupled cluster CC3 energy : -106.8903380324853742 Iter. 3: Coupled cluster CC3 energy : -106.8904278872491034 Iter. 4: Coupled cluster CC3 energy : -106.8904758243167237 Iter. 5: Coupled cluster CC3 energy : -106.8904819390847365 Iter. 6: Coupled cluster CC3 energy : -106.8904766471112993 Iter. 7: Coupled cluster CC3 energy : -106.8904784607256175 Iter. 8: Coupled cluster CC3 energy : -106.8904790700225931 Iter. 9: Coupled cluster CC3 energy : -106.8904787501591045 Iter. 10: Coupled cluster CC3 energy : -106.8904788175744471 Iter. 11: Coupled cluster CC3 energy : -106.8904788227567337 CC3 energy converged to within 0.10D-07 is -106.890478822757 Final 2-norm of the CC vector function: 8.30843312D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5940637576 Total RSTAR energy: -106.8816408931 Total CC3 energy: -106.8904788228 +--------------------------------------------+ ! 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= 0.367015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2471964519 6.7265576284 2 0.3298662428 8.9761170712 3 0.3653613074 9.9419869104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.643282370840069 @@ 1 2 -106.560612579939729 @@ 1 3 -106.525117515383030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0558 % Double Excitation Contribution : 7.9442 % ||T1||/||T2|| : 3.4041 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 | | 0.699658 | | 1 1 | 3 2 | 59 | | -0.550259 | | 1 1 | 6 2 | 62 | | 0.205560 | | 1 1 | 7 2 | 63 | | -0.195676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.061553 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.066505 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.060567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191891 Printed all double excitations greater than 0.056371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3190 % Double Excitation Contribution : 7.6810 % ||T1||/||T2|| : 3.4669 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 | | 0.798087 | | 1 1 | 4 2 | 60 | | -0.423496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.071088 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.192166 Printed all double excitations greater than 0.055429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4404 % Double Excitation Contribution : 7.5596 % ||T1||/||T2|| : 3.4969 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 | | 0.648130 | | 1 1 | 3 2 | 59 | | 0.608600 | | 1 1 | 6 2 | 62 | | -0.256542 | | 1 1 | 7 2 | 63 | | 0.206196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058371 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.059258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054990 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= 0.365361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247194 6.726498 2 0.329869 8.976184 3 0.365357 9.941865 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.525121991367456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0558 % Double Excitation Contribution : 7.9442 % ||T1||/||T2|| : 3.4041 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 | | 0.699659 | | 1 1 | 3 2 | 59 | | -0.550258 | | 1 1 | 6 2 | 62 | | 0.205558 | | 1 1 | 7 2 | 63 | | -0.195677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.061552 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.066505 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.060567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191891 Printed all double excitations greater than 0.056371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3231 % Double Excitation Contribution : 7.6769 % ||T1||/||T2|| : 3.4679 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 | | 0.798112 | | 1 1 | 4 2 | 60 | | -0.423490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.071060 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4404 % Double Excitation Contribution : 7.5596 % ||T1||/||T2|| : 3.4969 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 | | 0.648127 | | 1 1 | 3 2 | 59 | | 0.608603 | | 1 1 | 6 2 | 62 | | -0.256543 | | 1 1 | 7 2 | 63 | | 0.206196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058371 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.059258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054989 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= 0.329869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247227 6.727401 2 0.329884 8.976589 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.560595222008445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1530 % Double Excitation Contribution : 7.8470 % ||T1||/||T2|| : 3.4269 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 | | 0.700052 | | 1 1 | 3 2 | 59 | | -0.550492 | | 1 1 | 6 2 | 62 | | 0.205607 | | 1 1 | 7 2 | 63 | | -0.195768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.060660 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.065788 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.060242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4049 % Double Excitation Contribution : 7.5951 % ||T1||/||T2|| : 3.4880 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 | | 0.798492 | | 1 1 | 4 2 | 60 | | -0.423607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.070405 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.071610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.055119 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247296 6.729258 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.643183143774252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3510 % Double Excitation Contribution : 7.6490 % ||T1||/||T2|| : 3.4747 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 | | 0.700730 | | 1 1 | 3 2 | 59 | | -0.551028 | | 1 1 | 6 2 | 62 | | 0.205879 | | 1 1 | 7 2 | 63 | | -0.195997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.058844 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.064307 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.059546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055314 -------------------------- 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= 0.365842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425666962 6.6005755675 2 0.3257982334 8.8654209051 3 0.3643571535 9.9146624931 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.647912126532162 @@ 1 2 -106.564680589316851 @@ 1 3 -106.526121669271078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3641 % Double Excitation Contribution (+/-): 0.8205 % / 1.8154 % ||T1||/||T2|| : 6.0777 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 | | 0.704869 | | 1 1 | 3 2 | 59 | | -0.568154 | | 1 1 | 6 2 | 62 | | 0.199881 | | 1 1 | 7 2 | 63 | | -0.233042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007252 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007891 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009581 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007523 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010463 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008303 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007270 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012053 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024488 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029536 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009736 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014854 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014886 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007501 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007824 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010716 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010420 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017466 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022711 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006935 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011762 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011924 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006799 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008532 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009387 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007661 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007677 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009202 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010783 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018162 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.021551 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015606 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017622 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022473 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026771 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018274 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021425 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015141 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018289 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011936 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014449 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009149 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011547 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007070 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006697 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008439 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013524 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017161 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011505 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013402 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017492 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021795 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013481 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016260 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012661 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015522 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009390 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011555 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007088 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009123 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008355 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006620 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008235 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009202 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010783 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018162 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.021551 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015606 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017622 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022473 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026771 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018274 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021425 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015141 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018289 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011936 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014449 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009149 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011547 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007070 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006697 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008439 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013524 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017161 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011505 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013402 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017492 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021795 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013481 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016260 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012661 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015522 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009390 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011555 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007088 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009123 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008355 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006620 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2839 % Double Excitation Contribution (+/-): 0.8498 % / 1.8663 % ||T1||/||T2|| : 5.9848 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 | | 0.788674 | | 1 1 | 4 2 | 60 | | -0.442250 | | 1 1 | 6 2 | 62 | | 0.226432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.034370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0600 % Double Excitation Contribution (+/-): 0.9177 % / 2.0224 % ||T1||/||T2|| : 5.7457 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 | | 0.673204 | | 1 1 | 3 2 | 59 | | 0.610808 | | 1 1 | 6 2 | 62 | | -0.262284 | | 1 1 | 7 2 | 63 | | 0.218558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007189 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007619 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009642 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.008288 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010338 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009055 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.010086 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.030854 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008587 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.033973 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.030866 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.011129 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014725 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014452 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007953 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010461 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009127 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.013310 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.019795 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.025724 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009056 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012807 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012765 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.009370 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.012219 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010709 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.008060 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009896 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010632 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019705 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020505 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017318 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018416 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022986 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024506 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.020154 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.022503 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013518 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015509 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011911 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013900 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009339 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011347 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008662 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009119 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.015661 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.018193 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013579 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015370 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.018502 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.022498 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.016158 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018903 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012179 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015144 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.010272 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.012521 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.007977 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.010090 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007594 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007823 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009833 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007458 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.007094 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008161 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009896 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010632 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019705 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020505 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017318 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018416 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022986 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024506 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.020154 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.022503 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013518 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015509 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011911 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013900 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009339 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011347 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008662 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009119 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.015661 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.018193 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013579 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015370 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.018502 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.022498 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.016158 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018903 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012179 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015144 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.010272 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.012521 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.007977 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.010090 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007594 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007823 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009833 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007458 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.007094 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.006859 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= 0.364357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242552 6.600178 2 0.325784 8.865027 3 0.364342 9.914238 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.526137259082560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3641 % Double Excitation Contribution (+/-): 0.8205 % / 1.8154 % ||T1||/||T2|| : 6.0777 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 | | 0.704875 | | 1 1 | 3 2 | 59 | | -0.568151 | | 1 1 | 6 2 | 62 | | 0.199881 | | 1 1 | 7 2 | 63 | | -0.233038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007252 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007891 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009581 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007523 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010463 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008303 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007270 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012053 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024488 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029536 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009736 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014854 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014886 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007501 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007824 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010716 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010420 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017466 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022711 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006935 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011762 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011924 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006799 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008532 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009387 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007661 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007677 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009202 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010783 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018162 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.021552 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015606 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017622 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022473 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026772 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018274 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021425 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015141 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018290 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011936 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014449 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009149 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011547 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007070 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006697 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008439 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013524 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017161 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011505 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013402 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017492 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021795 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013480 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016260 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012661 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015522 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009390 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011555 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007088 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009123 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008355 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006620 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008235 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009202 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010783 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018162 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.021552 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015606 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017622 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022473 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026772 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018274 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021425 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015141 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018290 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011936 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014449 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009149 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011547 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007070 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006697 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008439 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013524 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017161 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011505 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013402 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017492 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021795 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013480 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016260 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012661 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015522 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009390 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011555 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007088 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009123 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008355 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006620 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2839 % Double Excitation Contribution (+/-): 0.8498 % / 1.8663 % ||T1||/||T2|| : 5.9848 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 | | 0.788676 | | 1 1 | 4 2 | 60 | | -0.442252 | | 1 1 | 6 2 | 62 | | 0.226430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.034370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0600 % Double Excitation Contribution (+/-): 0.9177 % / 2.0224 % ||T1||/||T2|| : 5.7457 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 | | 0.673197 | | 1 1 | 3 2 | 59 | | 0.610813 | | 1 1 | 6 2 | 62 | | -0.262285 | | 1 1 | 7 2 | 63 | | 0.218562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007189 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007619 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009642 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.008288 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010338 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009055 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.010086 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.030854 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008587 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.033973 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.030866 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.011129 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014725 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014452 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007953 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010461 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009127 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.013310 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.019796 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.025724 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009056 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012807 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012765 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.009370 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.012219 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010709 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.008060 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009896 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010632 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019704 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020505 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017318 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018415 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022986 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024506 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.020154 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.022503 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013518 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015509 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011911 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013900 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009339 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011347 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008662 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009119 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.015662 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.018193 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013579 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015370 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.018502 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.022498 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.016158 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018903 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012179 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015144 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.010272 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.012521 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.007978 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.010090 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007594 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007823 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009833 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007458 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.007094 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008161 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009896 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010632 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019704 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020505 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017318 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018415 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022986 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024506 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.020154 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.022503 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013518 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015509 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011911 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013900 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009339 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011347 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008662 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009119 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.015662 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.018193 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013579 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015370 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.018502 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.022498 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.016158 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018903 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012179 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015144 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.010272 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.012521 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.007978 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.010090 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007594 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007823 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009833 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007458 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.007094 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.006859 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= 0.325784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242539 6.599832 2 0.325789 8.865175 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 -106.564689643755173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3968 % Double Excitation Contribution (+/-): 0.8086 % / 1.7946 % ||T1||/||T2|| : 6.1168 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 | | 0.704984 | | 1 1 | 3 2 | 59 | | -0.568216 | | 1 1 | 6 2 | 62 | | 0.199847 | | 1 1 | 7 2 | 63 | | -0.233089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007220 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007872 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009549 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007499 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010444 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008288 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007156 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011916 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024209 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029346 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009715 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014809 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014853 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007496 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007818 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010726 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010302 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017279 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022572 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006920 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011727 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011897 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006792 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008537 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009289 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007612 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007637 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009058 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010637 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.017918 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.021301 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015422 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017441 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022255 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026548 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018154 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021305 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015057 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018202 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011911 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014423 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009140 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011537 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007072 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006597 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008334 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013352 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016978 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011376 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013274 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017333 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021629 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013396 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016175 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012595 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015452 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009370 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011534 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007080 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009114 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008295 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006592 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008192 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009058 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010637 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.017918 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.021301 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015422 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017441 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022255 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026548 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018154 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021305 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015057 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018202 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011911 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014423 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009140 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011537 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007072 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006597 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008334 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013352 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016978 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011376 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013274 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017333 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021629 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013396 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016175 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012595 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015452 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009370 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011534 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007080 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009114 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008295 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006592 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.006454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3194 % Double Excitation Contribution (+/-): 0.8373 % / 1.8433 % ||T1||/||T2|| : 6.0253 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 | | 0.788808 | | 1 1 | 4 2 | 60 | | -0.442259 | | 1 1 | 6 2 | 62 | | 0.226508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.034164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032745 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242499 6.598729 Converged root to diff. 0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.647980003895910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4596 % Double Excitation Contribution (+/-): 0.7854 % / 1.7549 % ||T1||/||T2|| : 6.1939 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 | | 0.705069 | | 1 1 | 3 2 | 59 | | -0.568452 | | 1 1 | 6 2 | 62 | | 0.199921 | | 1 1 | 7 2 | 63 | | -0.233320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007164 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007838 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009489 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.007458 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010408 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008264 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.006943 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011659 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.023670 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028978 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009667 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.014715 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014786 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007478 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007803 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010736 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.010078 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016917 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022310 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006891 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011660 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011850 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006780 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008546 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009098 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007524 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007570 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008778 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010360 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.017442 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020826 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015064 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017096 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.021826 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026118 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.017916 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021073 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.014883 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018025 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011852 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014364 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.009113 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011509 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.007067 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006398 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008132 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013013 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016631 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011123 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013030 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017023 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021316 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013233 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016017 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012463 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015320 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009329 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011495 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007063 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009098 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008184 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.006542 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.008111 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008778 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010360 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.017442 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020826 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015064 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017096 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.021826 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026118 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.017916 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021073 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.014883 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018025 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011852 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014364 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.009113 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011509 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.007067 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006398 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008132 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013013 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016631 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011123 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013030 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017023 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021316 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013233 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016017 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012463 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015320 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009329 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011495 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007063 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009098 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008184 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.006542 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.008111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.006375 ******************************************************************************* -------------------------- 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= 0.396131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3222111303 8.7678108622 2 0.3560106274 9.6875419655 3 0.3946083767 10.7378401508 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.568267692497855 @@ 2 2 -106.534468195339841 @@ 2 3 -106.495870446059385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4926 % Double Excitation Contribution : 7.5074 % ||T1||/||T2|| : 3.5100 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 | | 0.762805 | | 2 1 | 2 2 | 33 | | -0.512122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055868 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054958 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063867 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.066664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7717 % Double Excitation Contribution : 7.2283 % ||T1||/||T2|| : 3.5825 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 | | 0.704826 | | 1 2 | 3 1 | 65 | | -0.546192 | | 1 2 | 7 1 | 69 | | -0.201846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4448 % Double Excitation Contribution : 7.5552 % ||T1||/||T2|| : 3.4980 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 | | 0.544065 | | 2 1 | 2 2 | 33 | | 0.729083 | | 2 1 | 4 2 | 35 | | 0.288942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 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= 0.394608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322209 8.767741 2 0.356008 9.687477 3 0.394605 10.737757 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.495873508735016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4926 % Double Excitation Contribution : 7.5074 % ||T1||/||T2|| : 3.5100 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 | | 0.762807 | | 2 1 | 2 2 | 33 | | -0.512119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055868 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054958 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063867 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.066664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7717 % Double Excitation Contribution : 7.2283 % ||T1||/||T2|| : 3.5825 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 | | 0.704826 | | 1 2 | 3 1 | 65 | | -0.546191 | | 1 2 | 7 1 | 69 | | -0.201845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4448 % Double Excitation Contribution : 7.5552 % ||T1||/||T2|| : 3.4980 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 | | 0.544059 | | 2 1 | 2 2 | 33 | | 0.729086 | | 2 1 | 4 2 | 35 | | 0.288943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 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= 0.356008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322222 8.768098 2 0.356006 9.687428 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.534472369696687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5829 % Double Excitation Contribution : 7.4171 % ||T1||/||T2|| : 3.5330 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 | | 0.763256 | | 2 1 | 2 2 | 33 | | -0.512294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055410 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054494 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063156 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.066276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8456 % Double Excitation Contribution : 7.1544 % ||T1||/||T2|| : 3.6024 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 | | 0.705130 | | 1 2 | 3 1 | 65 | | -0.546397 | | 1 2 | 7 1 | 69 | | -0.201883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.192713 Printed all double excitations greater than 0.053496 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322230 8.768330 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.568248602329390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6552 % Double Excitation Contribution : 7.3448 % ||T1||/||T2|| : 3.5518 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 | | 0.763577 | | 2 1 | 2 2 | 33 | | -0.512458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055039 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.062583 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.065958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054203 ******************************************************************************* -------------------------- 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= 0.394697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3204871227 8.7208982315 2 0.3521739412 9.5831404226 3 0.3933802405 10.7044208645 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.569991700007591 @@ 2 2 -106.538304881560947 @@ 2 3 -106.497098582271079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3212 % Double Excitation Contribution (+/-): 0.7696 % / 1.9092 % ||T1||/||T2|| : 6.0275 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 | | 0.769283 | | 2 1 | 2 2 | 33 | | -0.534530 | | 2 1 | 3 2 | 34 | | -0.202435 | | 2 1 | 4 2 | 35 | | -0.209301 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.6451 % / 1.7339 % ||T1||/||T2|| : 6.4058 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 | | 0.706363 | | 1 2 | 3 1 | 65 | | -0.559464 | | 1 2 | 7 1 | 69 | | -0.223996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.024087 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008367 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011900 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.011262 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007785 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010523 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021344 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018503 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027977 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.023460 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020343 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016744 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012394 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008383 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.007035 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007642 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013070 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.009567 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006763 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006174 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007765 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012632 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015787 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010506 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012360 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016602 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.020289 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012367 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014808 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.012169 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.014590 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008762 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010696 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.006457 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007863 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008666 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.007238 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007899 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.006369 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.007234 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.007317 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007337 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.006677 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010460 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008128 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008986 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.009721 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007815 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008657 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010098 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017246 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.020163 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014603 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016555 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.021626 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025292 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.017173 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.019919 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014728 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017384 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.011330 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013584 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.008499 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010136 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006591 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.010886 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.012389 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.018670 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018114 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009295 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008924 | | 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | -0.006382 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.007560 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019550 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.013322 | | 1 1 2 1 | 40 33 1 2 | 102 89 | (+) 11894 | -0.006343 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006218 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006942 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021385 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015825 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014399 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.008309 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.016037 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024831 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007791 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016087 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013804 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021721 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017539 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.016539 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006551 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009964 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007856 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006805 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006745 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.006170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.8602 % / 1.9542 % ||T1||/||T2|| : 5.8764 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 | | 0.575962 | | 2 1 | 2 2 | 33 | | 0.730371 | | 2 1 | 4 2 | 35 | | 0.303849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008588 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.025969 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018299 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013812 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015973 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021813 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021117 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.017493 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019724 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011219 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013102 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010082 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012054 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007949 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009876 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008554 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009116 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016129 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.017501 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014762 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015949 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018418 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.020763 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017420 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019602 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010773 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013017 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010122 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012011 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007997 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009838 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030785 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015254 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015237 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007948 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011080 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012052 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.019382 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.018223 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.018077 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016226 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.025564 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.019435 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022087 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.014038 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017599 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012467 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014667 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.009597 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007112 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007963 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.006861 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.007890 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.008940 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010392 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007216 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006774 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007867 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.013509 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009150 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.014533 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007921 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025164 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026300 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.010041 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.012529 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.012254 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.007042 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009049 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.007371 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.009920 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007967 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010771 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.009773 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011823 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007017 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009806 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010589 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019077 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021047 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016213 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017894 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023018 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026065 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.019152 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.022077 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014920 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017576 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012233 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014587 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.009487 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.011766 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007038 | | 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007436 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.010357 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.010960 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.015777 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.010149 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.017259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 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= 0.393380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320475 8.720561 2 0.352163 9.582856 3 0.393367 10.704068 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.497111545565247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3212 % Double Excitation Contribution (+/-): 0.7696 % / 1.9092 % ||T1||/||T2|| : 6.0274 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 | | 0.769296 | | 2 1 | 2 2 | 33 | | -0.534514 | | 2 1 | 3 2 | 34 | | -0.202436 | | 2 1 | 4 2 | 35 | | -0.209294 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.6451 % / 1.7339 % ||T1||/||T2|| : 6.4058 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 | | 0.706363 | | 1 2 | 3 1 | 65 | | -0.559464 | | 1 2 | 7 1 | 69 | | -0.223996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.024087 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008367 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011900 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.011262 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007785 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010523 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021344 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018503 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027977 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.023460 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020343 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016744 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012394 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008383 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.007035 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007642 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013070 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.009567 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006763 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006174 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007765 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012632 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015787 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010506 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012360 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016602 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.020289 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012367 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014808 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.012169 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.014590 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008762 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010696 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.006457 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007863 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008666 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.007238 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007899 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.006369 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.007234 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.007317 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007337 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.006677 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010460 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008128 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008986 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.009721 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007815 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008657 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010098 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017246 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.020163 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014603 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016555 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.021626 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025292 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.017173 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.019919 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014728 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017384 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.011330 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013584 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.008499 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010136 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006591 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.010886 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.012389 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.018670 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018114 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009295 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008924 | | 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | -0.006382 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.007560 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019550 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.013322 | | 1 1 2 1 | 40 33 1 2 | 102 89 | (+) 11894 | -0.006343 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006218 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006942 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021385 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015825 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014399 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.008309 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.016037 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024831 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007791 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016087 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013804 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021721 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017539 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.016539 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006551 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009964 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007856 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006805 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006745 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.006170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.8602 % / 1.9542 % ||T1||/||T2|| : 5.8764 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 | | 0.575943 | | 2 1 | 2 2 | 33 | | 0.730384 | | 2 1 | 4 2 | 35 | | 0.303854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008587 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.025969 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018298 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013812 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015972 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021813 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021116 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.017493 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019723 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011219 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013101 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010082 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012053 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.007949 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009876 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008554 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009116 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016128 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.017501 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014761 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015949 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018417 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.020762 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017420 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019601 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010772 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013017 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010122 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012011 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007996 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009838 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030786 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015255 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015238 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007949 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011081 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012052 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.019383 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.018223 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.018078 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016227 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.025565 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.019435 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022087 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.014038 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017599 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012467 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014667 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.009597 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007112 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007963 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.006861 | | 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.007890 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.008940 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010392 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007216 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006774 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007868 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.013508 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009149 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.014533 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007921 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025163 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026299 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.010041 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.012529 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.012254 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.007041 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009049 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.007371 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.009920 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007967 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010771 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.009773 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011823 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007017 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009806 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010589 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019077 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021047 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016213 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017894 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023018 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026066 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.019153 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.022078 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014920 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017577 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012233 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014587 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.009487 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.011766 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007038 | | 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007436 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.010357 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.010960 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.015777 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.010149 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.017260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 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= 0.352163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320484 8.720824 2 0.352140 9.582226 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.538338483834764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3582 % Double Excitation Contribution (+/-): 0.7584 % / 1.8834 % ||T1||/||T2|| : 6.0706 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 | | 0.769506 | | 2 1 | 2 2 | 33 | | -0.534571 | | 2 1 | 3 2 | 34 | | -0.202446 | | 2 1 | 4 2 | 35 | | -0.209291 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6502 % Double Excitation Contribution (+/-): 0.6359 % / 1.7139 % ||T1||/||T2|| : 6.4464 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 | | 0.706471 | | 1 2 | 3 1 | 65 | | -0.559558 | | 1 2 | 7 1 | 69 | | -0.224005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.023920 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008343 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011861 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.011237 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006149 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | 0.007795 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010409 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.021153 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018358 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.027804 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.023361 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020274 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016721 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.012386 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.008383 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.007017 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007632 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013054 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.009561 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006762 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007675 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012480 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015636 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010394 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012250 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016463 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.020153 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012296 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014737 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.012112 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.014534 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008746 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010680 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.006451 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007859 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | -0.008538 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | 0.007127 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007852 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.006349 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | 0.007201 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | 0.007281 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007323 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.006650 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010419 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008098 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008959 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.009707 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007825 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008529 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.009973 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.017029 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019952 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014440 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016397 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.021431 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025104 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.017067 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.019815 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014653 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017311 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.011307 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013562 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.008491 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010129 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006592 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.010673 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.012184 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.018447 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018001 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.009268 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008906 | | 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | -0.006307 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.007519 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019262 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.013135 | | 1 1 2 1 | 40 33 1 2 | 102 89 | (+) 11894 | -0.006249 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006193 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006915 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021208 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.015701 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.014107 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.008159 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.015751 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.024510 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007713 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.015954 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013702 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021596 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017470 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.016487 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006532 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009938 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007837 | | 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | 0.006801 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | 0.006754 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.006132 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320487 8.720887 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.569992118139851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3842 % Double Excitation Contribution (+/-): 0.7504 % / 1.8654 % ||T1||/||T2|| : 6.1016 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 | | 0.769624 | | 2 1 | 2 2 | 33 | | -0.534635 | | 2 1 | 3 2 | 34 | | -0.202476 | | 2 1 | 4 2 | 35 | | -0.209294 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.033256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032347 ******************************************************************************* -------------------------- 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= 0.396131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3222111303 8.7678108622 2 0.3560106274 9.6875419655 3 0.3946083767 10.7378401508 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.568267692497841 @@ 3 2 -106.534468195339855 @@ 3 3 -106.495870446059399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4926 % Double Excitation Contribution : 7.5074 % ||T1||/||T2|| : 3.5100 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 | | 0.762805 | | 3 1 | 2 2 | 33 | | -0.512122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054958 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055868 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063867 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.066664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7717 % Double Excitation Contribution : 7.2283 % ||T1||/||T2|| : 3.5825 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 | | 0.704826 | | 1 3 | 3 1 | 81 | | -0.546192 | | 1 3 | 7 1 | 85 | | -0.201846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4448 % Double Excitation Contribution : 7.5552 % ||T1||/||T2|| : 3.4980 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 | | 0.544065 | | 3 1 | 2 2 | 33 | | 0.729083 | | 3 1 | 4 2 | 35 | | 0.288942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 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= 0.394608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322209 8.767741 2 0.356008 9.687477 3 0.394605 10.737757 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.495873508735045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4926 % Double Excitation Contribution : 7.5074 % ||T1||/||T2|| : 3.5100 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 | | 0.762807 | | 3 1 | 2 2 | 33 | | -0.512119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054958 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055868 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063867 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.066664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7717 % Double Excitation Contribution : 7.2283 % ||T1||/||T2|| : 3.5825 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 | | 0.704826 | | 1 3 | 3 1 | 81 | | -0.546191 | | 1 3 | 7 1 | 85 | | -0.201845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4448 % Double Excitation Contribution : 7.5552 % ||T1||/||T2|| : 3.4980 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 | | 0.544059 | | 3 1 | 2 2 | 33 | | 0.729086 | | 3 1 | 4 2 | 35 | | 0.288943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058650 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.061480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 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= 0.356008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322222 8.768098 2 0.356006 9.687428 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.534472369696701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5829 % Double Excitation Contribution : 7.4171 % ||T1||/||T2|| : 3.5330 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 | | 0.763256 | | 3 1 | 2 2 | 33 | | -0.512294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054494 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055410 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063156 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.066276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8456 % Double Excitation Contribution : 7.1544 % ||T1||/||T2|| : 3.6024 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 | | 0.705130 | | 1 3 | 3 1 | 81 | | -0.546397 | | 1 3 | 7 1 | 85 | | -0.201883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.192713 Printed all double excitations greater than 0.053496 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322230 8.768330 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.568248602329376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6552 % Double Excitation Contribution : 7.3448 % ||T1||/||T2|| : 3.5518 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 | | 0.763577 | | 3 1 | 2 2 | 33 | | -0.512458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055039 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.062583 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.065958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054203 ******************************************************************************* -------------------------- 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= 0.394697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3204871227 8.7208982315 2 0.3521739412 9.5831404226 3 0.3933802405 10.7044208645 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.569991700007591 @@ 3 2 -106.538304881560961 @@ 3 3 -106.497098582271093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3212 % Double Excitation Contribution (+/-): 0.7696 % / 1.9092 % ||T1||/||T2|| : 6.0275 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 | | 0.769283 | | 3 1 | 2 2 | 33 | | -0.534530 | | 3 1 | 3 2 | 34 | | -0.202435 | | 3 1 | 4 2 | 35 | | -0.209301 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.6451 % / 1.7339 % ||T1||/||T2|| : 6.4058 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 | | 0.706363 | | 1 3 | 3 1 | 81 | | -0.559464 | | 1 3 | 7 1 | 85 | | -0.223996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008986 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.009721 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010098 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.020163 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016555 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025292 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.019919 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017384 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013584 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010136 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006591 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010523 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021344 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018503 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027977 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.023460 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020343 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016744 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012394 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008383 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.010886 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.012389 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.018670 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018114 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009295 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008924 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.016539 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013070 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.009567 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006763 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008666 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007238 | | 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | -0.006382 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.007234 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006942 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007815 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019550 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.013322 | | 4 1 2 1 | 10 54 1 2 | 72 110 | (+) 14678 | -0.006343 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006805 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014399 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.008309 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.016037 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024831 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.024087 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008367 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011900 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.011262 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007785 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.007035 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007642 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007765 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015787 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012360 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.020289 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014808 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.014590 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010696 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007863 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007791 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016087 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013804 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021721 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017539 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007899 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.006369 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.007560 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006551 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006218 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.007317 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021385 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015825 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007337 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.006677 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010460 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008128 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009964 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007856 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006745 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006805 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014603 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.017173 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012367 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.011330 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008762 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.008499 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.006457 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008657 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006174 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010506 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014728 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.012169 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017246 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012632 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.021626 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.006170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.8602 % / 1.9542 % ||T1||/||T2|| : 5.8764 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 | | 0.575962 | | 3 1 | 2 2 | 33 | | 0.730371 | | 3 1 | 4 2 | 35 | | 0.303849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009116 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.017501 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015949 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.020763 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019602 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013017 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012011 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009838 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008588 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.025969 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018299 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013812 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015973 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021813 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021117 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017493 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019724 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011219 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013102 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010082 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012054 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007949 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009876 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030785 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015254 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015237 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007948 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011080 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010589 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021047 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017894 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026065 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022077 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017576 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014587 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010392 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007216 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007867 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.009597 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007112 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007963 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011766 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007038 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.013509 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009150 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.014533 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007921 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025164 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026300 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.010041 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.012529 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.012254 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.007042 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009049 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.007371 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.009920 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007967 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010771 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.015777 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.010149 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.017259 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012052 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.019382 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.018223 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.018077 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016226 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.025564 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.019435 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.022087 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.014038 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017599 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012467 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.014667 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.009773 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.011823 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007017 | | 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007436 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.010357 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.010960 | | 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.007890 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.017420 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010773 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010122 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.007997 | | 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.006861 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.008940 | | 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006774 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009806 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019077 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016213 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023018 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.019152 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014920 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012233 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.009487 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008554 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016129 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.014762 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.018418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 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= 0.393380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320475 8.720561 2 0.352163 9.582856 3 0.393367 10.704068 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.497111545565261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3212 % Double Excitation Contribution (+/-): 0.7696 % / 1.9092 % ||T1||/||T2|| : 6.0274 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 | | 0.769296 | | 3 1 | 2 2 | 33 | | -0.534514 | | 3 1 | 3 2 | 34 | | -0.202436 | | 3 1 | 4 2 | 35 | | -0.209294 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.6451 % / 1.7339 % ||T1||/||T2|| : 6.4058 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 | | 0.706363 | | 1 3 | 3 1 | 81 | | -0.559464 | | 1 3 | 7 1 | 85 | | -0.223996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008986 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.009721 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010098 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.020163 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016555 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025292 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.019919 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017384 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013584 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010136 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006591 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010523 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021344 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018503 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027977 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.023460 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020343 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016744 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012394 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008383 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.010886 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.012389 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.018670 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018114 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009295 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008924 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.016539 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013070 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.009567 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006763 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008666 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007238 | | 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | -0.006382 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.007234 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006942 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007815 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019550 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.013322 | | 4 1 2 1 | 10 54 1 2 | 72 110 | (+) 14678 | -0.006343 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006805 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014399 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.008309 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.016037 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024831 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.024087 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008367 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011900 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.011262 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007785 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.007035 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007642 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007765 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015787 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012360 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.020289 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014808 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.014590 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010696 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007863 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007791 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016087 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013804 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021721 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017539 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007899 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.006369 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.007560 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006551 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006218 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.007317 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021385 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015825 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007337 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.006677 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010460 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008128 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009964 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007856 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006745 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006805 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014603 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.017173 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012367 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.011330 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008762 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.008499 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.006457 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008657 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006174 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010506 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014728 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.012169 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017246 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012632 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.021626 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.006170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.8602 % / 1.9542 % ||T1||/||T2|| : 5.8764 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 | | 0.575943 | | 3 1 | 2 2 | 33 | | 0.730384 | | 3 1 | 4 2 | 35 | | 0.303854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008178 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008810 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009116 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.017501 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015949 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.020762 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019601 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013017 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012011 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.009838 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008587 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.025969 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018298 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013812 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015972 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021813 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021116 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.017493 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019723 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011219 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013101 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010082 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012053 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.007949 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.009876 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008276 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029136 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.030786 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010535 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015255 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.015238 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.007949 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007617 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.011081 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010589 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021047 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017894 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026066 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.022078 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017577 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014587 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010392 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007216 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007868 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.009597 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007112 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007963 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.011766 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007038 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.013508 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009149 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.014533 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007921 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025163 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026299 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.010041 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.012529 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.012254 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.007041 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009049 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.007371 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.009920 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007967 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010771 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.015777 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.010149 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.017260 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012052 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.019383 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.018223 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.018078 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016227 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.025565 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.019435 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.022087 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.014038 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017599 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012467 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.014667 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.009773 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.011823 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007017 | | 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007436 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.010357 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.010960 | | 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.007890 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.017420 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010772 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010122 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.007996 | | 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.006861 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.008940 | | 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006774 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009806 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019077 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016213 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023018 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.019153 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014920 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012233 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.009487 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008554 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016128 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.014761 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.018417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 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= 0.352163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320484 8.720824 2 0.352140 9.582226 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.538338483834778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3582 % Double Excitation Contribution (+/-): 0.7584 % / 1.8834 % ||T1||/||T2|| : 6.0706 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 | | 0.769506 | | 3 1 | 2 2 | 33 | | -0.534571 | | 3 1 | 3 2 | 34 | | -0.202446 | | 3 1 | 4 2 | 35 | | -0.209291 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6502 % Double Excitation Contribution (+/-): 0.6359 % / 1.7139 % ||T1||/||T2|| : 6.4464 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 | | 0.706471 | | 1 3 | 3 1 | 81 | | -0.559558 | | 1 3 | 7 1 | 85 | | -0.224005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008959 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.009707 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.009973 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019952 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016397 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025104 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.019815 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017311 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013562 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010129 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006592 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010409 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.021153 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018358 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.027804 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.023361 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020274 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016721 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.012386 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.008383 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.010673 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.012184 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.018447 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018001 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.009268 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008906 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.016487 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013054 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.009561 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006762 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | -0.008538 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007127 | | 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | -0.006307 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | 0.007201 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006915 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007825 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019262 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.013135 | | 4 1 2 1 | 10 54 1 2 | 72 110 | (+) 14678 | -0.006249 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006801 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.014107 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.008159 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.015751 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.024510 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.023920 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008343 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011861 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.011237 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006149 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | 0.007795 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.007017 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007632 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007675 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015636 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012250 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.020153 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014737 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.014534 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010680 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007859 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007713 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.015954 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013702 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021596 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017470 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007852 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.006349 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.007519 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006532 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006193 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | 0.007281 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021208 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.015701 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007323 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.006650 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010419 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008098 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009938 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007837 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | 0.006754 | | 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | -0.006801 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014440 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.017067 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012296 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.011307 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008746 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.008491 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.006451 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008529 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010394 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014653 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.012112 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.017029 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012480 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.021431 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.006132 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320487 8.720887 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.569992118139851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3842 % Double Excitation Contribution (+/-): 0.7504 % / 1.8654 % ||T1||/||T2|| : 6.1016 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 | | 0.769624 | | 3 1 | 2 2 | 33 | | -0.534635 | | 3 1 | 3 2 | 34 | | -0.202476 | | 3 1 | 4 2 | 35 | | -0.209294 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.033256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032347 ******************************************************************************* -------------------------- 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= 0.431458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4267666945 11.6129124913 2 0.4294750812 11.6866114439 3 0.4309816574 11.7276074666 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.463712128284769 @@ 4 2 -106.461003741527009 @@ 4 3 -106.459497165369456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4175 % Double Excitation Contribution : 7.5825 % ||T1||/||T2|| : 3.4912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.938796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076529 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067225 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059968 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080906 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067225 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192268 Printed all double excitations greater than 0.055073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0199 % Double Excitation Contribution : 6.9801 % ||T1||/||T2|| : 3.6505 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 | | 0.537501 | | 2 3 | 2 1 | 65 | | -0.358920 | | 3 2 | 1 1 | 33 | | 0.537501 | | 3 2 | 2 1 | 34 | | -0.358920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013664 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018000 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016826 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011995 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012087 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022758 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018797 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028713 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.010712 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014713 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017450 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033972 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029784 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042683 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037594 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029339 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025540 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019155 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012315 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012231 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023334 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020485 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016611 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.012268 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012131 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021311 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016841 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025587 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.022189 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013906 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.024042 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.038951 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038068 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015019 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016493 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030964 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026786 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037217 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032338 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024151 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.020654 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015727 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.014128 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.015593 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023935 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023263 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011453 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010996 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019793 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013522 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022189 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013906 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024042 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.038951 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017450 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033972 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029784 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042683 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037594 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029339 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025540 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019155 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012315 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012231 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014128 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015593 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023935 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023263 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011453 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010996 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022758 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018797 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028713 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023334 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020485 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016611 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012268 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038068 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015019 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018000 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016826 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011995 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012131 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013664 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014713 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016493 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030964 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026786 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037217 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032338 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024151 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020654 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015727 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021311 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016841 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025587 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019793 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017490 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013522 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.010568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1868 % Double Excitation Contribution : 6.8132 % ||T1||/||T2|| : 3.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.545441 | | 2 3 | 2 1 | 65 | | -0.359475 | | 3 2 | 1 1 | 33 | | -0.545441 | | 3 2 | 2 1 | 34 | | 0.359475 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010557 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010557 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010557 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.010557 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013837 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018257 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017062 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012164 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021031 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017970 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028009 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014912 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.016648 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.033708 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029881 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042957 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037998 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029617 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025831 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.019373 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012452 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012384 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022996 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020225 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016459 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | -0.012152 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011951 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021031 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016726 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025452 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.022560 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.014118 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.024452 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010603 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.039570 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.038630 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015238 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.016648 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.031316 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027117 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037727 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032818 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024523 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020981 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.015980 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014196 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.015681 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.024002 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023277 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011452 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010998 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019823 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017542 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013590 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022560 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014118 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024452 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010603 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.039570 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016648 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033708 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029881 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042957 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037998 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029617 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025831 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019373 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012452 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012384 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014196 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015681 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.024002 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023277 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011452 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010998 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021031 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017970 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028009 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.022996 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020225 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016459 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012152 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038630 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015238 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018257 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017062 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012164 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011951 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013837 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014912 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016648 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031316 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027117 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037727 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032818 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024523 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020981 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015980 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021031 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016726 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025452 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019823 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017542 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.010441 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= 0.430982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426766 11.612883 2 0.429474 11.686588 3 0.430981 11.727583 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 -106.459498082182307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4175 % Double Excitation Contribution : 7.5825 % ||T1||/||T2|| : 3.4912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.938797 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076529 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067225 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059968 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080906 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067225 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192268 Printed all double excitations greater than 0.055073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0199 % Double Excitation Contribution : 6.9801 % ||T1||/||T2|| : 3.6505 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 | | 0.537502 | | 2 3 | 2 1 | 65 | | -0.358921 | | 3 2 | 1 1 | 33 | | 0.537502 | | 3 2 | 2 1 | 34 | | -0.358921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013664 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018000 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016826 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011995 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012087 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022758 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018797 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028713 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.010711 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014713 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017450 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033972 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029784 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042683 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037594 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029339 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025540 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019155 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012315 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012231 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023334 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020485 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016611 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.012268 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012131 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021311 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016841 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025587 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.022189 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013906 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.024042 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.038951 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038068 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015019 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016493 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030964 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026786 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037217 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032338 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024151 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.020654 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015727 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.014128 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.015593 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023935 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023263 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011453 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010996 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019793 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013522 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022189 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013906 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024042 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.038951 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017450 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033972 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029784 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042683 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037594 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029339 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025540 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019155 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012315 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012231 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014128 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015593 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023935 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023263 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011453 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010996 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022758 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018797 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028713 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023334 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020485 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016611 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012268 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038068 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015019 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018000 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016826 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011995 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012131 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013664 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014713 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016493 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030964 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026786 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037217 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032338 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024151 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020654 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015727 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021311 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016841 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025587 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019793 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017490 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013522 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.010568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1868 % Double Excitation Contribution : 6.8132 % ||T1||/||T2|| : 3.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.545441 | | 2 3 | 2 1 | 65 | | -0.359475 | | 3 2 | 1 1 | 33 | | -0.545441 | | 3 2 | 2 1 | 34 | | 0.359475 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010557 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010557 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010557 | | 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | -0.010557 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013837 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018257 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017062 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012164 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021031 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017970 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028009 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014912 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.016648 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.033708 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029881 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042957 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037998 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029617 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025831 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.019373 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012452 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012384 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022996 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020225 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016459 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | -0.012152 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011951 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021031 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016726 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025452 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.022560 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.014118 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.024452 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010603 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.039570 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.038630 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015238 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.016648 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.031316 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027117 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037727 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032818 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024523 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020981 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.015980 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014196 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.015681 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.024002 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023277 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011452 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010998 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019823 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017542 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013590 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022560 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014118 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024452 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010603 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.039570 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016648 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033708 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029881 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042957 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037998 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029617 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025831 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019373 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012452 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012384 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014196 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015681 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.024002 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023277 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011452 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010998 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021031 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017970 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028009 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.022996 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020225 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016459 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012152 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038630 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015238 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018257 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017062 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012164 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011951 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013837 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014912 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016648 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031316 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027117 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037727 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032818 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024523 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020981 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015980 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021031 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016726 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025452 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019823 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017542 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.010441 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= 0.429474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426769 11.612986 2 0.429476 11.686630 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.461003075697036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4221 % Double Excitation Contribution : 7.5779 % ||T1||/||T2|| : 3.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.938826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076493 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067200 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059952 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080883 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067200 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192273 Printed all double excitations greater than 0.055056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0236 % Double Excitation Contribution : 6.9764 % ||T1||/||T2|| : 3.6516 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 | | 0.537534 | | 2 3 | 2 1 | 65 | | -0.358918 | | 3 2 | 1 1 | 33 | | 0.537534 | | 3 2 | 2 1 | 34 | | -0.358918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013661 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017996 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016824 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011997 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012083 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022749 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018791 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028705 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.010696 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014711 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017443 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033959 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029773 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042672 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037585 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.029337 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025540 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019156 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012316 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012233 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023329 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020481 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016609 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.012268 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012126 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021303 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016835 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025580 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.022173 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013897 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.024025 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.038931 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038055 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015018 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016485 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030951 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026775 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037206 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032330 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024148 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.020653 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015727 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.014121 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.015585 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023925 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023255 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011449 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010994 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019789 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017487 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013520 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.022173 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013897 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.024025 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.038931 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017443 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033959 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029773 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042672 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037585 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029337 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025540 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019156 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012316 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012233 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.014121 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.015585 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023925 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023255 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011449 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010994 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022749 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018791 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028705 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023329 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020481 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016609 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.012268 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.038055 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015018 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017996 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016824 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011997 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012126 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013661 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014711 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016485 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030951 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026775 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037206 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032330 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024148 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020653 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015727 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021303 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016835 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025580 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019789 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017487 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013520 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192897 Printed all double excitations greater than 0.010565 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426771 11.613020 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.463708192381674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4285 % Double Excitation Contribution : 7.5715 % ||T1||/||T2|| : 3.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.938861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.076438 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.067164 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.059930 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.080852 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.067164 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.059930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192279 Printed all double excitations greater than 0.055033 ******************************************************************************* -------------------------- 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= 0.430992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4261851669 11.5970883198 2 0.4272349215 11.6256535975 3 0.4306209873 11.7177931350 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.464293655904569 @@ 4 2 -106.463243901233227 @@ 4 3 -106.459857835429304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4933 % Double Excitation Contribution (+/-): 0.7406 % / 1.7661 % ||T1||/||T2|| : 6.2365 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 | | 0.478532 | | 2 3 | 2 1 | 65 | | -0.342200 | | 3 2 | 1 1 | 33 | | 0.478532 | | 3 2 | 2 1 | 34 | | -0.342200 | | 4 1 | 1 2 | 17 | | -0.439387 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011484 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010249 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013807 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012506 | | 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008483 | | 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007563 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011484 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010249 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013807 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012506 | | 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008483 | | 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007563 | | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009656 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.006350 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010530 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017958 | | 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006611 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012948 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011372 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015761 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014116 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010339 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.009035 | | 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007398 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007087 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007997 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006587 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007477 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009862 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008521 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013228 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018900 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006756 | | 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009196 | | 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009190 | | 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006787 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006532 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007252 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014707 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013055 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018805 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016653 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013012 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011355 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008523 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010994 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009636 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007898 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008507 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007259 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007731 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011455 | | 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006583 | | 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006611 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012948 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011372 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015761 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014116 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010339 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.009035 | | 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007398 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009754 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009993 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010589 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010829 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016530 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017372 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015377 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016899 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006650 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006397 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008092 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013057 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009319 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011573 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013371 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016233 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012494 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014247 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008990 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010649 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007775 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009148 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006974 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006740 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006935 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007547 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007650 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011070 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011481 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010015 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011040 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007784 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009160 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006655 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008096 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006356 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009754 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009993 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010589 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010829 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016530 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017372 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007252 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014707 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013055 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018805 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016653 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013012 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011355 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008523 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006740 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006935 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007547 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007650 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011070 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011481 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010015 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011040 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009862 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008521 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013228 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010994 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009636 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007898 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015377 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016899 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006650 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007087 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007997 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006587 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007477 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008092 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009319 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013371 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007731 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007775 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006532 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006397 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013057 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011573 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016233 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014247 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010649 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009148 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006974 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008507 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007259 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011455 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009160 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008096 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006356 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012494 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007784 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008990 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.006333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2212 % Double Excitation Contribution (+/-): 0.8394 % / 1.9393 % ||T1||/||T2|| : 5.9150 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 | | 0.234242 | | 3 2 | 1 1 | 33 | | 0.234242 | | 4 1 | 1 2 | 17 | | 0.875876 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035611 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.037687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.7165 % / 1.7797 % ||T1||/||T2|| : 6.2499 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 | | 0.556190 | | 2 3 | 2 1 | 65 | | -0.369154 | | 3 2 | 1 1 | 33 | | -0.556190 | | 3 2 | 2 1 | 34 | | 0.369154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007066 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008216 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009310 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007710 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008703 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011583 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009638 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014712 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007607 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008994 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017541 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015396 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022083 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019470 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015203 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013242 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.009934 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006393 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006348 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012043 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010573 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008600 | | 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | 0.006370 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009388 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007914 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008845 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012525 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010985 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011526 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006826 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007212 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011808 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.012487 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.018762 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.020182 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.017803 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.019695 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006458 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007766 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007513 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009839 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015302 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011113 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013545 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015964 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018936 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014831 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016601 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010672 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012363 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009209 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010617 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.007113 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.008088 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.006864 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007308 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007537 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.008070 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011334 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.012331 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010689 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011958 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008739 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009879 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007604 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008755 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006821 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010985 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011526 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006826 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007212 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011808 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012487 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.018762 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020182 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008994 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017541 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015396 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022083 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019470 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015203 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013242 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009934 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006393 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006348 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006864 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.007308 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007537 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.008070 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011334 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012331 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010689 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011958 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011583 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009638 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014712 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012043 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010573 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008600 | | 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.006370 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.007113 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.017803 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.019695 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006458 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007766 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008216 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009310 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007710 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008703 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009839 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011113 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015964 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008845 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009209 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007066 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007607 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007513 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015302 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013545 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018936 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016601 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012363 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010617 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.008088 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009388 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007914 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012525 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009879 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008755 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006821 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014831 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008739 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010672 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.006320 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= 0.430621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426182 11.597006 2 0.427231 11.625557 3 0.430618 11.717713 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 -106.459860762722073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4932 % Double Excitation Contribution (+/-): 0.7406 % / 1.7662 % ||T1||/||T2|| : 6.2363 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 | | 0.478455 | | 2 3 | 2 1 | 65 | | -0.342147 | | 3 2 | 1 1 | 33 | | 0.478455 | | 3 2 | 2 1 | 34 | | -0.342147 | | 4 1 | 1 2 | 17 | | -0.439658 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011491 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010255 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013816 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012513 | | 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008489 | | 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007567 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011491 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010255 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013816 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012513 | | 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008489 | | 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007567 | | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009662 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.006354 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010536 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017969 | | 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006615 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012956 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011379 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015771 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014124 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010346 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.009040 | | 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007402 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007086 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007996 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006586 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007475 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009861 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008520 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013226 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018912 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006760 | | 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009202 | | 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009196 | | 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006791 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006531 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007250 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014705 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013053 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018802 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016650 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013010 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011353 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008522 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010993 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009634 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007897 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008505 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007258 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007730 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011453 | | 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006587 | | 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006615 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012956 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011379 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015771 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014124 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010346 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.009040 | | 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007402 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009752 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009991 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010588 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010827 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016528 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017369 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015375 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016896 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006649 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006396 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008090 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013055 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009317 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011571 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013369 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016231 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012492 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014244 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008988 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010648 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007774 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009146 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006973 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006739 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006934 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007546 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007649 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011069 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011479 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010013 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011038 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007783 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009159 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006654 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008095 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006355 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009752 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009991 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010588 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010827 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016528 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017369 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007250 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014705 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013053 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018802 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016650 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013010 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011353 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008522 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006739 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006934 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007546 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007649 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011069 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011479 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010013 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011038 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009861 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008520 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013226 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010993 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009634 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007897 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015375 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016896 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006649 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007086 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007996 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006586 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007475 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008090 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009317 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013369 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007730 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007774 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006531 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006396 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013055 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011571 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016231 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014244 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010648 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009146 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006973 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008505 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007258 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011453 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009159 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008095 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006355 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012492 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007783 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008988 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.006333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2214 % Double Excitation Contribution (+/-): 0.8394 % / 1.9393 % ||T1||/||T2|| : 5.9151 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 | | 0.234394 | | 3 2 | 1 1 | 33 | | 0.234394 | | 4 1 | 1 2 | 17 | | 0.875745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035606 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.037681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.7165 % / 1.7797 % ||T1||/||T2|| : 6.2499 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 | | 0.556190 | | 2 3 | 2 1 | 65 | | -0.369154 | | 3 2 | 1 1 | 33 | | -0.556190 | | 3 2 | 2 1 | 34 | | 0.369154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007066 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008216 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009310 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007710 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008703 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011583 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009638 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014712 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007607 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008994 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017541 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015396 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022083 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019470 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015203 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013242 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.009934 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006393 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006348 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012043 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010573 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008600 | | 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | 0.006370 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009388 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007914 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008845 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012525 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010985 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011526 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006826 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007212 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011808 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.012487 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.018762 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.020182 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.017803 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.019695 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006458 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007766 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007513 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009839 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015302 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011113 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013545 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015964 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018936 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014831 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016601 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010672 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012363 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009209 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010617 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.007113 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.008088 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.006864 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007308 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007537 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.008070 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011334 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.012331 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010689 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011958 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008739 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009879 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007604 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008755 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006821 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010985 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011526 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006826 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007212 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011808 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012487 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.018762 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.020182 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008994 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017541 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015396 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022083 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019470 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015203 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013242 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009934 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006393 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006348 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006864 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.007308 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007537 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.008070 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011334 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012331 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010689 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011958 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011583 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009638 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014712 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012043 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010573 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008600 | | 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.006370 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.007113 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.017803 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.019695 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006458 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007766 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008216 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009310 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007710 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008703 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009839 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011113 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015964 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008845 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009209 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007066 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007607 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007513 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015302 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013545 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018936 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016601 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012363 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010617 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.008088 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009388 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007914 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012525 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009879 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008755 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006821 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014831 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008739 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010672 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.006320 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= 0.427231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426188 11.597167 2 0.427240 11.625802 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.463238462323687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4974 % Double Excitation Contribution (+/-): 0.7391 % / 1.7635 % ||T1||/||T2|| : 6.2417 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 | | 0.479177 | | 2 3 | 2 1 | 65 | | -0.342624 | | 3 2 | 1 1 | 33 | | 0.479177 | | 3 2 | 2 1 | 34 | | -0.342624 | | 4 1 | 1 2 | 17 | | -0.437193 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011414 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010189 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013727 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012438 | | 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008435 | | 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007523 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011414 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010189 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013727 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012438 | | 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008435 | | 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007523 | | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009592 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010465 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017852 | | 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006570 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012870 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011305 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015670 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014038 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010283 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.008987 | | 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007360 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007094 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008005 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006594 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007485 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009867 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008525 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013236 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018794 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006720 | | 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009148 | | 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009142 | | 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006753 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006539 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007253 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014711 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013060 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018821 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016668 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013026 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011368 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008534 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011003 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009646 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007907 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008510 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007262 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007735 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011462 | | 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006548 | | 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006570 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012870 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011305 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015670 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014038 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010283 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.008987 | | 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007360 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009749 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009989 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010584 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010826 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016529 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017374 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015385 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016909 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006657 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006399 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008094 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013062 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009321 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011578 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013380 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016244 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012502 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014257 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009000 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010661 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007785 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009159 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006983 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006738 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006934 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007544 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007649 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011071 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011484 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010020 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011047 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007790 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009166 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006661 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008103 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006363 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009749 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009989 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010584 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010826 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017374 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007253 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014711 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013060 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018821 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016668 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013026 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011368 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008534 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006738 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006934 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007544 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007649 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011071 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011484 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010020 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011047 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009867 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008525 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013236 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011003 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009646 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007907 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015385 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016909 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006657 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007094 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008005 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006594 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007485 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008094 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009321 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013380 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007735 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007785 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006539 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006399 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013062 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011578 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016244 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014257 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010661 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009159 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006983 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008510 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007262 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011462 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009166 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008103 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006363 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012502 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007790 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009000 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.006328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2238 % Double Excitation Contribution (+/-): 0.8387 % / 1.9375 % ||T1||/||T2|| : 5.9178 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 | | 0.233226 | | 3 2 | 1 1 | 33 | | 0.233226 | | 4 1 | 1 2 | 17 | | 0.876769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035613 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.037704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.033324 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426180 11.596934 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.464299311899140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4974 % Double Excitation Contribution (+/-): 0.7391 % / 1.7635 % ||T1||/||T2|| : 6.2417 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 | | 0.479177 | | 2 3 | 2 1 | 65 | | -0.342624 | | 3 2 | 1 1 | 33 | | 0.479177 | | 3 2 | 2 1 | 34 | | -0.342624 | | 4 1 | 1 2 | 17 | | -0.437193 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.011414 | | 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.010189 | | 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.013727 | | 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.012438 | | 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | 0.008435 | | 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.007523 | | 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.011414 | | 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.010189 | | 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.013727 | | 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.012438 | | 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | 0.008435 | | 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.007523 | | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009592 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.010465 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.017852 | | 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.006570 | | 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.012870 | | 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.011305 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.015670 | | 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.014038 | | 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.010283 | | 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.008987 | | 4 1 1 1 | 9 32 2 1 | 25 32 | (-) 20895 | -0.007360 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007094 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008005 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006594 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007485 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009867 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008525 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013236 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.018794 | | 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.006720 | | 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | -0.009148 | | 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | 0.009142 | | 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.006753 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006539 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007253 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014711 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013060 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018821 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016668 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013026 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011368 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008534 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011003 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009646 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007907 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008510 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007262 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007735 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011462 | | 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.006548 | | 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.006570 | | 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.012870 | | 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.011305 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.015670 | | 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.014038 | | 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.010283 | | 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.008987 | | 2 1 3 1 | 25 31 1 1 | 88 31 | (-) 20864 | -0.007360 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009749 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009989 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010584 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.010826 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016529 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017374 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015385 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016909 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006657 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006399 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008094 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013062 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009321 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011578 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013380 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016244 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012502 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014257 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009000 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010661 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007785 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009159 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006983 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.006738 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.006934 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007544 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.007649 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011071 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011484 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010020 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011047 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007790 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009166 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006661 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008103 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006363 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009749 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009989 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010584 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.010826 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017374 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007253 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014711 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013060 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018821 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016668 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013026 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011368 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008534 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006738 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.006934 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007544 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.007649 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011071 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011484 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010020 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011047 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009867 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008525 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013236 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011003 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009646 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007907 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015385 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016909 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006657 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007094 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008005 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006594 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007485 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008094 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009321 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013380 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007735 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007785 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006539 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006399 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013062 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011578 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016244 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014257 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010661 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009159 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006983 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008510 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007262 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011462 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009166 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008103 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006363 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012502 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007790 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009000 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.006328 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.5940637576 Total MP2 energy: -106.8844291042 Total CC2 energy: -106.8875004501 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2172458 | 5.91156 | 47679.941 | 92.90 | | ^1A1 | 2 | 0.2955295 | 8.04177 | 64861.236 | 92.70 | | ^1A1 | 3 | 0.3248193 | 8.83878 | 71289.596 | 92.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2153944 | 5.86118 | 47273.611 | 97.58 | | ^3A1 | 2 | 0.2932053 | 7.97852 | 64351.134 | 97.32 | | ^3A1 | 3 | 0.3241080 | 8.81943 | 71133.481 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2898487 | 7.88718 | 63614.433 | 92.85 | | ^1B1 | 2 | 0.3321793 | 9.03906 | 72904.936 | 93.40 | | ^1B1 | 3 | 0.3583107 | 9.75013 | 78640.108 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2888616 | 7.86032 | 63397.794 | 97.32 | | ^3B1 | 2 | 0.3299994 | 8.97974 | 72426.505 | 97.76 | | ^3B1 | 3 | 0.3574215 | 9.72593 | 78444.951 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2898487 | 7.88718 | 63614.433 | 92.85 | | ^1B2 | 2 | 0.3321793 | 9.03906 | 72904.936 | 93.40 | | ^1B2 | 3 | 0.3583107 | 9.75013 | 78640.108 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2888616 | 7.86032 | 63397.794 | 97.32 | | ^3B2 | 2 | 0.3299994 | 8.97974 | 72426.505 | 97.76 | | ^3B2 | 3 | 0.3574215 | 9.72593 | 78444.951 | 97.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3926228 | 10.68381 | 86170.741 | 92.83 | | ^1A2 | 2 | 0.4026019 | 10.95535 | 88360.902 | 93.29 | | ^1A2 | 3 | 0.4038630 | 10.98967 | 88637.677 | 93.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3929214 | 10.69194 | 86236.280 | 97.20 | | ^3A2 | 2 | 0.4007027 | 10.90368 | 87944.080 | 97.58 | | ^3A2 | 3 | 0.4036408 | 10.98362 | 88588.914 | 97.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6702546534 2 ^1A1 -106.5919709097 3 ^1A1 -106.5626811474 1 ^3A1 -106.6721060275 2 ^3A1 -106.5942951086 3 ^3A1 -106.5633924595 1 ^1B1 -106.5976517644 2 ^1B1 -106.5553211154 3 ^1B1 -106.5291897497 1 ^3B1 -106.5986388445 2 ^3B1 -106.5575010109 3 ^3B1 -106.5300789525 1 ^1B2 -106.5976517644 2 ^1B2 -106.5553211154 3 ^1B2 -106.5291897497 1 ^3B2 -106.5986388445 2 ^3B2 -106.5575010109 3 ^3B2 -106.5300789525 1 ^1A2 -106.4948776617 2 ^1A2 -106.4848985546 3 ^1A2 -106.4836374761 1 ^3A2 -106.4945790444 2 ^3A2 -106.4867977339 3 ^3A2 -106.4838596560 Total SCF energy: -106.5940637576 Total RSTAR energy: -106.8875004501 Total CCSD energy: -106.8816408931 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2496174 | 6.79243 | 54784.678 | 95.58 | | ^1A1 | 2 | 0.3316850 | 9.02561 | 72796.436 | 95.61 | | ^1A1 | 3 | 0.3670151 | 9.98699 | 80550.501 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2428176 | 6.60740 | 53292.295 | 98.54 | | ^3A1 | 2 | 0.3264884 | 8.88420 | 71655.918 | 98.52 | | ^3A1 | 3 | 0.3658420 | 9.95507 | 80293.036 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3234250 | 8.80084 | 70983.580 | 95.70 | | ^1B1 | 2 | 0.3569710 | 9.71367 | 78346.070 | 95.58 | | ^1B1 | 3 | 0.3961305 | 10.77926 | 86940.604 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3213400 | 8.74411 | 70525.972 | 98.53 | | ^3B1 | 2 | 0.3519025 | 9.57575 | 77233.669 | 98.62 | | ^3B1 | 3 | 0.3946975 | 10.74026 | 86626.083 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3234250 | 8.80084 | 70983.580 | 95.70 | | ^1B2 | 2 | 0.3569710 | 9.71367 | 78346.070 | 95.58 | | ^1B2 | 3 | 0.3961305 | 10.77926 | 86940.604 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3213400 | 8.74411 | 70525.972 | 98.53 | | ^3B2 | 2 | 0.3519025 | 9.57575 | 77233.669 | 98.62 | | ^3B2 | 3 | 0.3946975 | 10.74026 | 86626.083 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4284275 | 11.65811 | 94028.968 | 95.68 | | ^1A2 | 2 | 0.4299729 | 11.70016 | 94368.145 | 95.70 | | ^1A2 | 3 | 0.4314578 | 11.74056 | 94694.046 | 95.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4262955 | 11.60009 | 93561.053 | 98.64 | | ^3A2 | 2 | 0.4286483 | 11.66411 | 94077.428 | 98.45 | | ^3A2 | 3 | 0.4309920 | 11.72789 | 94591.820 | 98.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6320235310 2 ^1A1 -106.5499559220 3 ^1A1 -106.5146258036 1 ^3A1 -106.6388233282 2 ^3A1 -106.5551525063 3 ^3A1 -106.5157989014 1 ^1B1 -106.5582159030 2 ^1B1 -106.5246699308 3 ^1B1 -106.4855103486 1 ^3B1 -106.5603009168 2 ^3B1 -106.5297384033 3 ^3B1 -106.4869434134 1 ^1B2 -106.5582159030 2 ^1B2 -106.5246699308 3 ^1B2 -106.4855103486 1 ^3B2 -106.5603009168 2 ^3B2 -106.5297384033 3 ^3B2 -106.4869434134 1 ^1A2 -106.4532133895 2 ^1A2 -106.4516679832 3 ^1A2 -106.4501830689 1 ^3A2 -106.4553453659 2 ^3A2 -106.4529925882 3 ^3A2 -106.4506488450 Total SCF energy: -106.5940637576 Total RSTAR energy: -106.8816408931 Total CC3 energy: -106.8904788228 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2472957 | 6.72926 | 54275.127 | 92.35 | | ^1A1 | 2 | 0.3298836 | 8.97659 | 72401.081 | 92.40 | | ^1A1 | 3 | 0.3653568 | 9.94187 | 80186.555 | 92.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2424988 | 6.59873 | 53222.338 | 97.46 | | ^3A1 | 2 | 0.3257892 | 8.86517 | 71502.459 | 97.32 | | ^3A1 | 3 | 0.3643416 | 9.91424 | 79963.730 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3222302 | 8.76833 | 70721.358 | 92.66 | | ^1B1 | 2 | 0.3560065 | 9.68743 | 78134.384 | 92.85 | | ^1B1 | 3 | 0.3946053 | 10.73776 | 86605.855 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3204867 | 8.72089 | 70338.701 | 97.38 | | ^3B1 | 2 | 0.3521403 | 9.58223 | 77285.870 | 97.65 | | ^3B1 | 3 | 0.3933673 | 10.70407 | 86334.137 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3222302 | 8.76833 | 70721.358 | 92.66 | | ^1B2 | 2 | 0.3560065 | 9.68743 | 78134.384 | 92.85 | | ^1B2 | 3 | 0.3946053 | 10.73776 | 86605.855 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3204867 | 8.72089 | 70338.701 | 97.38 | | ^3B2 | 2 | 0.3521403 | 9.58223 | 77285.870 | 97.65 | | ^3B2 | 3 | 0.3933673 | 10.70407 | 86334.137 | 97.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4267706 | 11.61302 | 93665.326 | 92.43 | | ^1A2 | 2 | 0.4294757 | 11.68663 | 94259.030 | 93.02 | | ^1A2 | 3 | 0.4309807 | 11.72758 | 94589.338 | 93.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4261795 | 11.59693 | 93535.590 | 97.50 | | ^3A2 | 2 | 0.4272404 | 11.62580 | 93768.420 | 97.22 | | ^3A2 | 3 | 0.4306181 | 11.71771 | 94509.739 | 97.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6431831438 2 ^1A1 -106.5605952220 3 ^1A1 -106.5251219914 1 ^3A1 -106.6479800039 2 ^3A1 -106.5646896438 3 ^3A1 -106.5261372591 1 ^1B1 -106.5682486023 2 ^1B1 -106.5344723697 3 ^1B1 -106.4958735087 1 ^3B1 -106.5699921181 2 ^3B1 -106.5383384838 3 ^3B1 -106.4971115456 1 ^1B2 -106.5682486023 2 ^1B2 -106.5344723697 3 ^1B2 -106.4958735087 1 ^3B2 -106.5699921181 2 ^3B2 -106.5383384838 3 ^3B2 -106.4971115456 1 ^1A2 -106.4637081924 2 ^1A2 -106.4610030757 3 ^1A2 -106.4594980822 1 ^3A2 -106.4642993119 2 ^3A2 -106.4632384623 3 ^3A2 -106.4598607627 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 21978.154 5531.285 Date and time (Linux) : Wed Jan 22 22:35:48 2020 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 6 minutes 25 seconds Total wall time used in DALTON: 1 hour 32 minutes 13 seconds Date and time (Linux) : Wed Jan 22 22:35:48 2020 Host name : nazare077.cluster