************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:16:34 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 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 *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 0.14 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 5.13 seconds Total CPU time used in HERMIT: 5.51 seconds Total wall time used in HERMIT: 1.75 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 22:16:36 2020 Host name : cribbar001 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 -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 1.24 seconds WALL time used in FORMSUP is 0.70 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 -1.70D-10 4 1 1 0 Virial theorem: -V/T = 1.979897 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 11 -106.594063758 8.53D-07 -3.62D-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 : 3.038 1.153 .-----------------------------------. | --- 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 22:16:37 2020 Host name : cribbar001 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 : 3.08 seconds Total wall time used in SIRIUS : 1.19 seconds Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -106.9675957515057121 Iter. 1: Coupled cluster CC2 energy : -106.9674923774319240 Iter. 2: Coupled cluster CC2 energy : -106.9702907554620879 Iter. 3: Coupled cluster CC2 energy : -106.9711104493755442 Iter. 4: Coupled cluster CC2 energy : -106.9710324867678821 Iter. 5: Coupled cluster CC2 energy : -106.9710253509219342 Iter. 6: Coupled cluster CC2 energy : -106.9710859901780253 Iter. 7: Coupled cluster CC2 energy : -106.9710922592831110 Iter. 8: Coupled cluster CC2 energy : -106.9710882771769604 Iter. 9: Coupled cluster CC2 energy : -106.9710881937422471 Iter. 10: Coupled cluster CC2 energy : -106.9710880282575687 Iter. 11: Coupled cluster CC2 energy : -106.9710879191339785 Iter. 12: Coupled cluster CC2 energy : -106.9710879506731231 Iter. 13: Coupled cluster CC2 energy : -106.9710879538362036 CC2 energy converged to within 0.10D-07 is -106.971087953836 Final 2-norm of the CC vector function: 9.86580759D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5940637576 Total MP2 energy: -106.9675957515 Total CC2 energy: -106.9710879538 +--------------------------------------------+ ! 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: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2123442802 5.7781817929 2 0.2911737020 7.9232394763 3 0.3201829439 8.7126211035 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.758743673649917 @@ 1 2 -106.679914251860154 @@ 1 3 -106.650905009950890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7478 % Double Excitation Contribution : 7.2522 % ||T1||/||T2|| : 3.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.731261 | | 1 1 | 3 4 | 171 | | -0.539916 | | 1 1 | 6 4 | 174 | | 0.194224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.063854 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.063384 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.192611 Printed all double excitations greater than 0.053860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5759 % Double Excitation Contribution : 7.4241 % ||T1||/||T2|| : 3.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.839296 | | 1 1 | 4 4 | 172 | | -0.385812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.072798 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.071213 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.055220 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.055220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.192433 Printed all double excitations greater than 0.054494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3422 % Double Excitation Contribution : 7.6578 % ||T1||/||T2|| : 3.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.615940 | | 1 1 | 3 4 | 171 | | 0.656337 | | 1 1 | 6 4 | 174 | | -0.240099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.062544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.192190 Printed all double excitations greater than 0.055346 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2104595176 5.7268947941 2 0.2889195189 7.8619000341 3 0.3194558262 8.6928352245 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.760628436233659 @@ 1 2 -106.682168434953212 @@ 1 3 -106.651632127648156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5361 % Double Excitation Contribution (+/-): 0.8422 % / 1.6217 % ||T1||/||T2|| : 6.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.739291 | | 1 1 | 3 4 | 171 | | -0.555391 | | 1 1 | 7 4 | 175 | | -0.200331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.008032 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009355 | | 1 1 1 1 | 29 1 4 3 | 197 113 | (+) 19419 | -0.006564 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.006801 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009807 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007025 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011109 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008065 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.006391 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.007279 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.006727 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006404 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007314 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.006684 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010617 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.025110 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028931 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009254 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015114 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015341 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007280 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.008537 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011738 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.008026 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.015796 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.020064 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011012 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011256 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006858 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008551 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.006322 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008700 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010322 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.017454 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020718 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015267 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.016801 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022371 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025906 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.019222 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021130 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015937 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.017940 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013934 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015163 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.011071 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.012332 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007033 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007790 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006802 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007160 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006431 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007089 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011505 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014731 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.010031 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.011216 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015782 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019189 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.012920 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.014349 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012165 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.013910 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010037 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010980 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007883 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008839 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.006918 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008700 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010322 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.017454 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020718 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015267 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.016801 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022371 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025906 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.019222 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021130 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015937 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.017940 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013934 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015163 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.011071 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.012332 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007033 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007790 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006802 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007160 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006431 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007089 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011505 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014731 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.010031 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.011216 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015782 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019189 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.012920 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.014349 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012165 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.013910 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010037 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010980 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007883 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008839 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.006918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.006279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2615 % Double Excitation Contribution (+/-): 0.9220 % / 1.8165 % ||T1||/||T2|| : 5.9596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.840847 | | 1 1 | 4 4 | 172 | | -0.405161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.035335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9220 % Double Excitation Contribution (+/-): 1.0308 % / 2.0472 % ||T1||/||T2|| : 5.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.636820 | | 1 1 | 3 4 | 171 | | 0.664864 | | 1 1 | 6 4 | 174 | | -0.246568 | | 1 1 | 7 4 | 175 | | 0.203711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.035199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852745720 7.7627159839 2 0.3312506320 9.0137882161 3 0.3535247669 9.6198982606 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.685813381841342 @@ 2 2 -106.639837321873841 @@ 2 3 -106.617563186910459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7184 % Double Excitation Contribution : 7.2816 % ||T1||/||T2|| : 3.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.820843 | | 2 1 | 2 4 | 95 | | -0.453732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066884 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.068085 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056372 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3146 % Double Excitation Contribution : 6.6854 % ||T1||/||T2|| : 3.7360 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 | 125 | | 0.734968 | | 1 2 | 3 1 | 127 | | -0.535060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5010 % Double Excitation Contribution : 7.4990 % ||T1||/||T2|| : 3.5121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.464622 | | 2 1 | 2 4 | 95 | | 0.792910 | | 2 1 | 4 4 | 97 | | 0.264100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.062882 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.063443 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.056559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054769 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2842909855 7.7359512335 2 0.3291607218 8.9569188690 3 0.3526406367 9.5958398539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.686796968349555 @@ 2 2 -106.641927231990394 @@ 2 3 -106.618447317112384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution (+/-): 0.8820 % / 1.8488 % ||T1||/||T2|| : 5.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.832086 | | 2 1 | 2 4 | 95 | | -0.473100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033853 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.034539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7259 % Double Excitation Contribution (+/-): 0.7005 % / 1.5736 % ||T1||/||T2|| : 6.5554 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 | 125 | | 0.739739 | | 1 2 | 3 1 | 127 | | -0.547199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009193 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010350 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006686 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010763 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021597 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018561 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.027479 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.022905 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.019263 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016256 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012243 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008332 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008329 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008625 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010147 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017297 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020191 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014886 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016362 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022107 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025123 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.018500 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.020080 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.015601 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017164 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013261 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.014313 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.010368 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.011030 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006902 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007291 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006809 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007315 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.006531 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007415 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006784 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014189 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.012097 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019146 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.015271 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.014387 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011549 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008603 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006167 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006826 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011187 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014097 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.009541 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.010697 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015363 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018341 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012153 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.013341 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011777 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013189 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009398 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010203 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.007252 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007762 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008187 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.006643 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.020069 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012320 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.022784 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015455 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.008777 | | 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | 0.006273 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.012213 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008795 | | 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.006979 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.009353 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.006653 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014821 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007705 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016418 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.024490 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.024628 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008934 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.013044 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.012502 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.009767 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.011480 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016624 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.016940 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009455 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.009070 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.006921 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007807 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.007828 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006053 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.007159 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.009731 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.011862 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.008595 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.006032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1311 % Double Excitation Contribution (+/-): 0.9462 % / 1.9227 % ||T1||/||T2|| : 5.8186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.489994 | | 2 1 | 2 4 | 95 | | 0.801471 | | 2 1 | 4 4 | 97 | | 0.277973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007122 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007912 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013596 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008532 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013963 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007672 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.022346 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022243 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007462 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008087 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013966 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015137 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012966 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.013985 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.016047 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017614 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015666 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.016979 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010095 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011324 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010089 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010926 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008135 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009010 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.018938 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010995 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.019694 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009012 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031169 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.032106 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010743 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.016280 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016495 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.008045 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008659 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.012699 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012735 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020782 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.018950 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019061 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.019862 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027397 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.022098 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.023601 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.016987 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018806 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.015658 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016531 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.012556 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.013395 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007657 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008224 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.007586 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007758 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.006893 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010333 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011275 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.020076 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.022221 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.017320 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.018809 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.024694 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027359 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.021513 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.023500 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016867 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018648 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.015121 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016404 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.012085 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.013367 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007415 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008297 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007412 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007760 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.006897 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008142 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008023 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.006994 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008065 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008421 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010641 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010684 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.008338 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007505 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.024373 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016003 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.012319 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.014037 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.018341 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017737 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.015575 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.017045 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009989 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.011322 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.009859 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.010918 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007958 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009029 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.008722 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.010707 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.010038 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.012032 | | 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.006904 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007904 | | 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.007187 | | 1 1 2 1 | 49 26 1 3 | 173 138 | (+) 27025 | 0.007133 | | 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | 0.006983 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.007328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.006775 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852745720 7.7627159839 2 0.3312506320 9.0137882161 3 0.3535247669 9.6198982606 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.685813381841342 @@ 3 2 -106.639837321873841 @@ 3 3 -106.617563186910459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7184 % Double Excitation Contribution : 7.2816 % ||T1||/||T2|| : 3.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.820843 | | 3 1 | 2 4 | 95 | | -0.453732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066884 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.068085 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057218 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3146 % Double Excitation Contribution : 6.6854 % ||T1||/||T2|| : 3.7360 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 | 141 | | 0.734968 | | 1 3 | 3 1 | 143 | | -0.535060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5010 % Double Excitation Contribution : 7.4990 % ||T1||/||T2|| : 3.5121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.464622 | | 3 1 | 2 4 | 95 | | 0.792910 | | 3 1 | 4 4 | 97 | | 0.264100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.062882 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.063443 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.056559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054769 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2842909855 7.7359512335 2 0.3291607218 8.9569188690 3 0.3526406367 9.5958398539 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.686796968349555 @@ 3 2 -106.641927231990380 @@ 3 3 -106.618447317112384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution (+/-): 0.8820 % / 1.8488 % ||T1||/||T2|| : 5.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.832086 | | 3 1 | 2 4 | 95 | | -0.473100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033853 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.034539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7259 % Double Excitation Contribution (+/-): 0.7005 % / 1.5736 % ||T1||/||T2|| : 6.5554 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 | 141 | | 0.739739 | | 1 3 | 3 1 | 143 | | -0.547199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006053 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014821 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007705 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016418 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.024490 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.024628 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008934 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.013044 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.012502 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.007159 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.009731 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010147 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020191 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016362 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025123 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.020080 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017164 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.014313 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.011030 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007291 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007315 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010763 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021597 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018561 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.027479 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.022905 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.019263 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.009767 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.011480 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016624 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.016940 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009455 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.009070 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.006921 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006826 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014097 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.010697 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018341 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.013341 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013189 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010203 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007762 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006784 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014189 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.012097 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019146 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.015271 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.014387 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011549 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008603 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006167 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008187 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007807 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016256 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012243 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008332 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008329 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.022784 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015455 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009193 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010350 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006686 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.006531 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007415 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.006643 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.020069 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012320 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.008777 | | 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | 0.006273 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.007828 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.011862 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.008595 | | 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.006979 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.009353 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.006653 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006053 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.012213 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008795 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017297 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011187 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022107 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015363 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.018500 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012153 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.015601 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011777 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006902 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006809 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008625 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014886 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.009541 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013261 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009398 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.010368 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.007252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.006032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1311 % Double Excitation Contribution (+/-): 0.9462 % / 1.9227 % ||T1||/||T2|| : 5.8186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.489994 | | 3 1 | 2 4 | 95 | | 0.801471 | | 3 1 | 4 4 | 97 | | 0.277973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007122 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007912 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013596 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008532 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013963 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007672 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.022346 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022243 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007505 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.024373 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016003 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012319 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.014037 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018341 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017737 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015575 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.017045 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009989 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011322 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009859 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010918 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007958 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009029 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.018938 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010995 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.019694 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009012 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031169 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.032106 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010743 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.016280 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016495 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.008045 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008659 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.012699 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011275 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.022221 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.018809 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027359 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.023500 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018648 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016404 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.013367 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008297 | | 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007760 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.006897 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012735 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020782 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018950 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019061 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.019862 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027397 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.022098 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.023601 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016987 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018806 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.015658 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016531 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.012556 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.013395 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007657 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008224 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007586 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007758 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.006893 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008142 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008065 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008023 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008421 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010641 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010684 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.008338 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008087 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015137 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.013985 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017614 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.016979 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.011324 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.010926 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009010 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.008722 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.010707 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.010038 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.012032 | | 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.006904 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007904 | | 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.007187 | | 1 1 3 1 | 33 26 1 3 | 173 138 | (+) 27025 | 0.007133 | | 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | 0.006983 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.007328 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007462 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.013966 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.012966 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.016047 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015666 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010095 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010089 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008135 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010333 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.020076 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.017320 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.024694 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.021513 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.016867 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.015121 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.012085 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.007415 | | 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.007412 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.006994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.006775 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3881518910 10.5621502384 2 0.4019255805 10.9369513941 3 0.4031967304 10.9715411421 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.582936062813886 @@ 4 2 -106.569162373360328 @@ 4 3 -106.567891223472301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6995 % Double Excitation Contribution : 7.3005 % ||T1||/||T2|| : 3.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.950538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.073974 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.076625 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.064720 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.058536 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.064720 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.058536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2139 % Double Excitation Contribution : 6.7861 % ||T1||/||T2|| : 3.7062 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 | 96 | | 0.579995 | | 2 3 | 2 1 | 97 | | -0.323191 | | 3 2 | 1 1 | 65 | | 0.579995 | | 3 2 | 2 1 | 66 | | -0.323191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.014727 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016477 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010754 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020611 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037692 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032565 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044551 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039062 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029077 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026079 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019837 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012832 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013510 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018485 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033530 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028910 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.039160 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.034631 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.025243 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022970 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.017925 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011300 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011894 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.010467 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011904 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020230 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015552 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024014 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.018719 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016222 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.013437 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012236 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.040671 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.040638 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016507 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020360 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.019714 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.015664 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018485 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033530 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028910 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039160 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034631 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.025243 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022970 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.017925 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.012735 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.013820 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.019539 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019793 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010467 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013437 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.025259 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.014662 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.026161 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012236 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.040671 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.040638 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016507 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020360 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011000 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.018596 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.013759 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021833 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.016514 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014430 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011899 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014727 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016477 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.010754 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011300 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011894 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020611 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037692 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032565 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044551 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039062 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029077 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026079 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019837 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011000 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.018596 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.013759 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021833 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.016514 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014430 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.019714 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.015664 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.012735 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.013820 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019539 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019793 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.025259 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014662 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.026161 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012832 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013510 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011899 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011904 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020230 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.015552 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024014 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.018719 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193095 Printed all double excitations greater than 0.010420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3551 % Double Excitation Contribution : 6.6449 % ||T1||/||T2|| : 3.7482 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 | 96 | | 0.583367 | | 2 3 | 2 1 | 97 | | -0.319476 | | 3 2 | 1 1 | 65 | | -0.583367 | | 3 2 | 2 1 | 66 | | 0.319476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014821 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016581 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.010821 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018316 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036739 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032394 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044538 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039255 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029203 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026228 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.019953 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012907 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013591 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.018316 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033436 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.028965 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.039345 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034905 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.025500 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023185 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.018104 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011425 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011999 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010344 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.017650 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.014581 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023136 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.018348 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015924 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013238 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012334 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.040969 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.040918 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016620 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020493 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.019839 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.015761 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018316 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033436 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028965 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039345 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034905 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.025500 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023185 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.018104 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.012600 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.013681 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.019322 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019562 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010344 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013238 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.025444 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014772 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.026350 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012334 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.040969 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.040918 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016620 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020493 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010392 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.017650 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.013427 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021252 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.016412 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014423 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011863 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014821 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016581 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.010821 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011425 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011999 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018316 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036739 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032394 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044538 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039255 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029203 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026228 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019953 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010392 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017650 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.013427 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021252 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.016412 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014423 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.019839 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015761 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012600 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.013681 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019322 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019562 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.025444 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014772 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.026350 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012907 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013591 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011863 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017650 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.014581 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023136 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.018348 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193241 Printed all double excitations greater than 0.010311 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3884595369 10.5705217084 2 0.4000122363 10.8848866507 3 0.4029649290 10.9652335048 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.582628416945440 @@ 4 2 -106.571075717532608 @@ 4 3 -106.568123024884585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1479 % Double Excitation Contribution (+/-): 0.9537 % / 1.8984 % ||T1||/||T2|| : 5.8362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.972923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.037892 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.039237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5448 % Double Excitation Contribution (+/-): 0.7937 % / 1.6615 % ||T1||/||T2|| : 6.3032 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 | 96 | | 0.581302 | | 2 3 | 2 1 | 97 | | -0.341265 | | 3 2 | 1 1 | 65 | | 0.581302 | | 3 2 | 2 1 | 66 | | -0.341265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | -0.006344 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007361 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006967 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008238 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008924 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018034 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015972 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022057 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019497 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014556 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013063 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009945 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006441 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006770 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007862 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011060 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015957 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012046 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014146 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017153 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019365 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016088 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017282 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011747 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012639 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.010858 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011506 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.008609 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.008988 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008967 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007660 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012072 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.009814 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008521 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007097 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.018665 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020303 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018905 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020301 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007404 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008241 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009528 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010175 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.009286 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009856 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007517 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007831 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007862 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015957 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014146 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019365 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017282 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012639 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011506 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.008988 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.006652 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.007221 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009369 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010258 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009676 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010401 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007097 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.011231 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.012599 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006641 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007308 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011709 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.013055 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.018665 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.020303 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018905 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020301 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007404 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008241 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009528 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010175 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008098 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006712 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008347 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010917 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008137 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008648 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007115 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007577 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006284 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006344 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007361 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006967 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008238 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008924 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018034 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015972 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022057 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019497 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014556 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013063 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009945 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011060 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008098 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006712 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010917 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008648 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007577 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.009286 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009856 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007517 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007831 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.006652 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.007221 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009369 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010258 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009676 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010401 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011231 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.012599 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006641 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007308 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011709 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.013055 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006441 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006770 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006284 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008967 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007660 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012072 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009814 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008521 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012046 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017153 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008347 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016088 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008137 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.011747 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007115 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.008609 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.010858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.006268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution (+/-): 0.8261 % / 1.7387 % ||T1||/||T2|| : 6.1635 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 | 96 | | 0.595034 | | 2 3 | 2 1 | 97 | | -0.327500 | | 3 2 | 1 1 | 65 | | -0.595034 | | 3 2 | 2 1 | 66 | | 0.327500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006513 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007557 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007150 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008455 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.010429 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019185 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016645 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022830 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020072 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014971 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013418 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.010213 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006612 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006948 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008246 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011729 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016592 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.012660 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014637 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017930 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019941 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016761 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017740 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012170 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012923 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011221 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011778 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.008906 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.009192 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009867 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007789 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011989 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009527 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008296 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006858 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.019232 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020886 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.019430 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020863 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007605 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008474 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009784 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010449 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.009528 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.010116 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007711 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.008037 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008246 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016592 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014637 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019941 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017740 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012923 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011778 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.009192 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.006455 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.007008 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009080 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009901 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009328 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010025 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006858 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011588 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.012973 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.006854 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007531 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.012084 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.013434 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.019232 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.020886 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.019430 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.020863 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007605 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008474 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009784 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010449 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008219 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.006564 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008475 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010753 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008109 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008287 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007143 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007253 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006513 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007557 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007150 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008455 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010429 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019185 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016645 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022830 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020072 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014971 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013418 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.010213 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011729 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008219 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006564 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010753 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008287 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007253 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009528 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010116 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007711 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.008037 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.006455 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.007008 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009080 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009901 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009328 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010025 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011588 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.012973 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006854 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007531 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.012084 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.013434 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006612 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006948 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009867 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007789 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011989 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009527 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008296 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012660 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017930 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008475 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016761 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008109 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.012170 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007143 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.008906 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.006406 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.9710879538362036 Iter. 1: Coupled cluster CCSD energy : -106.9650814135714540 Iter. 2: Coupled cluster CCSD energy : -106.9683371525008511 Iter. 3: Coupled cluster CCSD energy : -106.9699745684505245 Iter. 4: Coupled cluster CCSD energy : -106.9698495647260756 Iter. 5: Coupled cluster CCSD energy : -106.9697672158269910 Iter. 6: Coupled cluster CCSD energy : -106.9697529920253487 Iter. 7: Coupled cluster CCSD energy : -106.9697463140029754 Iter. 8: Coupled cluster CCSD energy : -106.9697465071547384 Iter. 9: Coupled cluster CCSD energy : -106.9697484864891806 Iter. 10: Coupled cluster CCSD energy : -106.9697484657944102 Iter. 11: Coupled cluster CCSD energy : -106.9697486389133871 Iter. 12: Coupled cluster CCSD energy : -106.9697487646383252 Iter. 13: Coupled cluster CCSD energy : -106.9697487633939375 CCSD energy converged to within 0.10D-07 is -106.969748763394 Final 2-norm of the CC vector function: 1.18285400D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5940637576 Total RSTAR energy: -106.9710879538 Total CCSD energy: -106.9697487634 +--------------------------------------------+ ! 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: 87940 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 0.2467345040 6.7139873851 2 0.3295298888 8.9669644126 3 0.3647121583 9.9243226645 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.723014259435303 @@ 1 2 -106.640218874600563 @@ 1 3 -106.605036605133989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5487 % Double Excitation Contribution : 4.4513 % ||T1||/||T2|| : 4.6331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.711395 | | 1 1 | 3 4 | 171 | | -0.559838 | | 1 1 | 6 4 | 174 | | 0.209783 | | 1 1 | 7 4 | 175 | | -0.199866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.043587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6039 % Double Excitation Contribution : 4.3961 % ||T1||/||T2|| : 4.6634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.812807 | | 1 1 | 4 4 | 172 | | -0.429570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.043935 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.052394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7184 % Double Excitation Contribution : 4.2816 % ||T1||/||T2|| : 4.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.661735 | | 1 1 | 3 4 | 171 | | 0.617075 | | 1 1 | 6 4 | 174 | | -0.261351 | | 1 1 | 7 4 | 175 | | 0.208276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.041511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041384 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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 0.2398756909 6.5273495866 2 0.3243708779 8.8265805847 3 0.3635404008 9.8924375223 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.729873072533948 @@ 1 2 -106.645377885508282 @@ 1 3 -106.606208362583487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5290 % Double Excitation Contribution (+/-): 0.4215 % / 1.0495 % ||T1||/||T2|| : 8.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.705518 | | 1 1 | 3 4 | 171 | | -0.573117 | | 1 1 | 6 4 | 174 | | 0.201953 | | 1 1 | 7 4 | 175 | | -0.237990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005533 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006575 | | 1 1 1 1 | 29 1 4 3 | 197 113 | (+) 19419 | -0.005366 | | 1 1 1 1 | 29 1 4 3 | 197 113 | (-) 19419 | -0.005003 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.005282 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007703 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.006144 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009023 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007258 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005224 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.006005 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005598 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005494 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.007038 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.014499 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.020742 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.008106 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.011935 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.012457 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.006679 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007054 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010416 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.004987 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.006091 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010532 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.016198 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.005882 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009566 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010087 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.005085 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006145 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008327 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.005646 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005442 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005738 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005842 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.009685 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.012393 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.008835 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.010664 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013592 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017191 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.012509 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.015379 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010712 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.013467 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.009813 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.012178 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.007897 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010126 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.005077 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006524 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005775 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005703 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007385 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.010173 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.006650 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.008315 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010860 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.014407 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.009423 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.011943 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009133 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.011653 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007819 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009870 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006195 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008107 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.005411 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.005597 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.005021 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.005937 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | -0.004962 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005842 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.009685 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.012393 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.008835 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.010664 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013592 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017191 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.012509 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.015379 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010712 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.013467 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.009813 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.012178 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.007897 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010126 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.005077 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006524 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005775 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005703 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007385 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.010173 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.006650 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.008315 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010860 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.014407 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.009423 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.011943 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009133 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.011653 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007819 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009870 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006195 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008107 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.005411 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.005597 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.005021 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.005937 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | -0.004962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.004851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5116 % Double Excitation Contribution (+/-): 0.4305 % / 1.0579 % ||T1||/||T2|| : 8.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789707 | | 1 1 | 4 4 | 172 | | -0.445164 | | 1 1 | 6 4 | 174 | | 0.233474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4463 % Double Excitation Contribution (+/-): 0.4482 % / 1.1054 % ||T1||/||T2|| : 7.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.683860 | | 1 1 | 3 4 | 171 | | 0.609226 | | 1 1 | 6 4 | 174 | | -0.263576 | | 1 1 | 7 4 | 175 | | 0.219200 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005535 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006420 | | 1 1 1 1 | 29 1 4 3 | 197 113 | (+) 19419 | -0.005113 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.005613 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007790 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006653 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008973 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007784 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.006166 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.005266 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005276 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005640 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.005450 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.016164 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019955 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021929 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009331 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.011996 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.012238 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007249 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006101 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010391 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008111 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.012007 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018236 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.007542 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010317 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010702 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.006050 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.005814 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.009095 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007594 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007752 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.005852 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005712 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010516 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011665 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.009846 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.011072 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013846 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.015551 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.013788 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.016049 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.009573 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011453 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.009884 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011812 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008135 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010025 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006105 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005090 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005877 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005461 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.005037 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.008531 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010531 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.007829 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009433 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.011220 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014452 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.011140 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013617 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008636 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011173 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008456 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010550 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.006876 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.008825 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.005586 | | 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | -0.005107 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.006518 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005500 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.005328 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.005510 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005712 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010516 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011665 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.009846 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.011072 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013846 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.015551 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.013788 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.016049 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.009573 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011453 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.009884 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011812 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008135 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010025 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006105 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005090 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005877 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005461 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.005037 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.008531 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010531 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.007829 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009433 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.011220 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014452 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.011140 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013617 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008636 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011173 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008456 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010550 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.006876 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.008825 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.005586 | | 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | -0.005107 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.006518 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005500 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.005328 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.005510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.004986 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.3208761022 8.7314829012 2 0.3571775830 9.7192964415 3 0.3935175361 10.7081568672 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.648872661177833 @@ 2 2 -106.612571180418541 @@ 2 3 -106.576231227329686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6884 % Double Excitation Contribution : 4.3116 % ||T1||/||T2|| : 4.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.771722 | | 2 1 | 2 4 | 95 | | -0.524701 | | 2 1 | 4 4 | 97 | | -0.197778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.047670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5886 % Double Excitation Contribution : 4.4114 % ||T1||/||T2|| : 4.6550 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 | 125 | | 0.714808 | | 1 2 | 3 1 | 127 | | -0.554381 | | 1 2 | 7 1 | 131 | | -0.204910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.044422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6851 % Double Excitation Contribution : 4.3149 % ||T1||/||T2|| : 4.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.561801 | | 2 1 | 2 4 | 95 | | 0.734619 | | 2 1 | 4 4 | 97 | | 0.294934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.044542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041545 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.3187359878 8.6732474246 2 0.3521402074 9.5822224785 3 0.3920996370 10.6695738704 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.651012775627734 @@ 2 2 -106.617608556025772 @@ 2 3 -106.577649126415736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5229 % Double Excitation Contribution (+/-): 0.4045 % / 1.0725 % ||T1||/||T2|| : 8.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.768194 | | 2 1 | 2 4 | 95 | | -0.543313 | | 2 1 | 3 4 | 96 | | -0.205245 | | 2 1 | 4 4 | 97 | | -0.216222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005403 | | 2 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.004993 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.006075 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008546 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007111 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009883 | | 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005605 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.006723 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005937 | | 2 1 1 1 | 21 25 3 3 | 83 137 | (+) 26739 | 0.005733 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006180 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008805 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006063 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.009922 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006148 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019029 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023748 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.005453 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006319 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011141 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013035 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.010382 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012084 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014764 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017607 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.014699 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.017498 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010718 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013252 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010786 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013123 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008840 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.011077 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.005273 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.006832 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005465 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006412 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006073 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006202 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007126 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013076 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.016133 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006040 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.009088 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009499 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005116 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | -0.005260 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007814 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008377 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.007690 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.008163 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012801 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.009359 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.011582 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007961 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010135 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.007623 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009133 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | 0.006225 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | -0.007599 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007815 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009301 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.006750 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008047 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010757 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012855 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.009498 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.011539 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008254 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010012 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007398 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009037 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | 0.005962 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | -0.007522 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006299 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.005633 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.004862 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005164 | | 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | 0.004990 | | 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | 0.004991 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.009950 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013127 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.013542 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007889 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006952 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011472 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.004992 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.005619 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007487 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012669 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.009205 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.012016 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013668 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017607 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.014674 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.017625 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.010628 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013300 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010914 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013196 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.008985 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.011152 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005937 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.004928 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006856 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.005064 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.005350 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.006839 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005539 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006415 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006088 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.004870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.004861 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 : 98.6158 % Double Excitation Contribution (+/-): 0.3449 % / 1.0393 % ||T1||/||T2|| : 8.4406 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 | 125 | | 0.707162 | | 1 2 | 3 1 | 127 | | -0.563275 | | 1 2 | 7 1 | 131 | | -0.227243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007446 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008564 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.005547 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.006670 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.014260 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.012756 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.020435 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.018397 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.016582 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.014859 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.011351 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.007938 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007868 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.005886 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.009920 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.012433 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.008788 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.010565 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.013957 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.017250 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.012231 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.014794 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.010969 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.013439 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.009556 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.011703 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.007478 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.009073 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.005098 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006164 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.004904 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.006047 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.005917 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006816 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.005022 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.010949 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.009686 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.016137 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.013973 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013622 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011701 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008835 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006420 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.006038 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.007415 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.010000 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.006441 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.008071 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010955 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.014187 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.008976 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.011235 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009199 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011451 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007469 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009319 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.005740 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007119 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.005031 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.005612 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.005405 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.005625 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.005062 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.010464 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.007252 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.004841 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.005520 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.013971 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.010518 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006216 | | 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | 0.004878 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.008045 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.006342 | | 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.005005 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006524 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.005049 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.004959 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006714 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.008009 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.014116 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.016631 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.006625 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.009475 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.009394 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.005138 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006367 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.010907 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.012812 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.007540 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.007540 | | 1 1 2 1 | 42 17 1 4 | 166 185 | (-) 36230 | -0.004975 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.005904 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.005719 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.004940 | | 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | 0.005172 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005414 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.005065 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006340 | | 1 1 2 1 | 41 56 1 4 | 165 224 | (-) 43873 | -0.005057 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005618 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007583 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.008101 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.006459 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006340 | | 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | 0.005057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4772 % Double Excitation Contribution (+/-): 0.4327 % / 1.0901 % ||T1||/||T2|| : 8.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.590612 | | 2 1 | 2 4 | 95 | | 0.725890 | | 2 1 | 4 4 | 97 | | 0.306933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006656 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005550 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007714 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.005375 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006849 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007654 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.005194 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015022 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018812 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008626 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.009952 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.008463 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.009696 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011117 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013225 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.012022 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.014115 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007734 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009723 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008492 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010309 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007029 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.008773 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005307 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005223 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.008334 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005599 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.009351 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005446 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017676 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.022031 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.008793 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012349 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012772 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007110 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006874 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.010708 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007394 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.010915 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010452 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011297 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010082 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016595 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013342 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015985 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010078 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.013105 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010201 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012376 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008358 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010311 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005085 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006443 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.005021 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005877 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005702 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005124 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005912 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.010501 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.012369 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009459 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011058 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014157 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016949 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013257 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015933 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010639 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.013040 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010055 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012281 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008158 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010262 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005020 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006469 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.004958 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005879 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005700 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008331 | | 2 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005176 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.006827 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005550 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006385 | | 2 1 1 1 | 23 30 2 3 | 54 142 | (-) 27690 | -0.004961 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.005104 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.005988 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.007392 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005566 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.005133 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006211 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008440 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010281 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010489 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.006430 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005118 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009071 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013791 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010697 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.008074 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.009686 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013050 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.013499 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.012150 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.014198 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007992 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009776 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.008476 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.010335 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007006 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.008807 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.005647 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.007999 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.006632 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.009266 | | 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.005290 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006211 | | 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.005608 | | 1 1 2 1 | 49 26 1 3 | 173 138 | (+) 27025 | 0.005488 | | 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | 0.005713 | | 4 1 3 1 | 3 37 1 2 | 183 93 | (-) 18215 | 0.005088 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.005349 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005248 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.006731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004936 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.3208761022 8.7314829012 2 0.3571775830 9.7192964415 3 0.3935175361 10.7081568672 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.648872661177833 @@ 3 2 -106.612571180418541 @@ 3 3 -106.576231227329671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6884 % Double Excitation Contribution : 4.3116 % ||T1||/||T2|| : 4.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.771722 | | 3 1 | 2 4 | 95 | | -0.524701 | | 3 1 | 4 4 | 97 | | -0.197778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.047670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5886 % Double Excitation Contribution : 4.4114 % ||T1||/||T2|| : 4.6550 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 | 141 | | 0.714808 | | 1 3 | 3 1 | 143 | | -0.554381 | | 1 3 | 7 1 | 147 | | -0.204910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.044422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6851 % Double Excitation Contribution : 4.3149 % ||T1||/||T2|| : 4.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.561801 | | 3 1 | 2 4 | 95 | | 0.734619 | | 3 1 | 4 4 | 97 | | 0.294934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.044542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.3187359878 8.6732474246 2 0.3521402074 9.5822224785 3 0.3920996370 10.6695738704 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.651012775627734 @@ 3 2 -106.617608556025772 @@ 3 3 -106.577649126415736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5229 % Double Excitation Contribution (+/-): 0.4045 % / 1.0725 % ||T1||/||T2|| : 8.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.768194 | | 3 1 | 2 4 | 95 | | -0.543313 | | 3 1 | 3 4 | 96 | | -0.205245 | | 3 1 | 4 4 | 97 | | -0.216222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005403 | | 3 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.004993 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.006075 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008546 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007111 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009883 | | 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005605 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.006723 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005937 | | 3 1 1 1 | 21 25 3 3 | 83 137 | (+) 26739 | 0.005733 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006180 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008805 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006063 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.009922 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006148 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019029 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023748 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.005619 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007487 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012669 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.009205 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012016 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013668 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017607 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.014674 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.017625 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010628 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013300 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010914 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013196 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008985 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.011152 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.005350 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.006839 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005539 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006415 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006088 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006202 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007126 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013076 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.016133 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006040 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.009088 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009499 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005116 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | -0.005260 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007814 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009301 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008047 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012855 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.011539 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010012 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009037 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | -0.007522 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008377 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.007690 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008163 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012801 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.009359 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.011582 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007961 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010135 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007623 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009133 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | 0.006225 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | -0.007599 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006299 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.005633 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005164 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.004862 | | 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | 0.004991 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.009950 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013127 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.013542 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007889 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006952 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011472 | | 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | 0.004990 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.004992 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.006319 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013035 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.012084 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017607 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.017498 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013252 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013123 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.011077 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.006832 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006412 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006073 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005937 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.004928 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006856 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.004870 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.005064 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.005453 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011141 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.010382 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014764 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.014699 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010718 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010786 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008840 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.005273 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005465 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007815 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.006750 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010757 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.009498 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008254 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007398 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | -0.005962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.004861 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 : 98.6158 % Double Excitation Contribution (+/-): 0.3449 % / 1.0393 % ||T1||/||T2|| : 8.4406 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 | 141 | | 0.707162 | | 1 3 | 3 1 | 143 | | -0.563275 | | 1 3 | 7 1 | 147 | | -0.227243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006340 | | 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | 0.005057 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006714 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.008009 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.014116 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.016631 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.006625 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.009475 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.009394 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005618 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007583 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.005886 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.012433 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.010565 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.017250 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.014794 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.013439 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.011703 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.009073 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006164 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.006047 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.006670 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.014260 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.012756 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.020435 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.018397 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.016582 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.005138 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006367 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.010907 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.012812 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.007540 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.007540 | | 3 1 1 1 | 7 41 2 4 | 38 209 | (-) 40806 | -0.004975 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.005904 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.010000 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.008071 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.014187 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.011235 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011451 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009319 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007119 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.005031 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.005022 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.010949 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.009686 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.016137 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.013973 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013622 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011701 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008835 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006420 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.006038 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.005520 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.005719 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.004940 | | 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | 0.005172 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005414 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.014859 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.011351 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.007938 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007868 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.013971 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.010518 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007446 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008564 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.005547 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.004959 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.005917 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006816 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.005625 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.005062 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.005612 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.005405 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.010464 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.007252 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.004841 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006216 | | 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | 0.004878 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.005065 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.008101 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.006459 | | 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.005005 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006524 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.005049 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006340 | | 3 2 1 2 | 6 24 2 1 | 37 248 | (-) 48449 | 0.005057 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.008045 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.006342 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.009920 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.007415 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.013957 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010955 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.012231 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.008976 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.010969 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009199 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.005098 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.004904 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.008788 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.006441 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.009556 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007469 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.007478 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.005740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4772 % Double Excitation Contribution (+/-): 0.4327 % / 1.0901 % ||T1||/||T2|| : 8.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.590612 | | 3 1 | 2 4 | 95 | | 0.725890 | | 3 1 | 4 4 | 97 | | 0.306933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006656 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005550 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007714 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.005375 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006849 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007654 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.005194 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015022 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018812 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013791 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010697 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.008074 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.009686 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013050 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013499 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.012150 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.014198 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007992 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009776 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008476 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010335 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007006 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.008807 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005349 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005248 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.008334 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005599 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.009351 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005446 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017676 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.022031 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.008793 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012349 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012772 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007110 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006874 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.010708 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005912 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.012369 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011058 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016949 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015933 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.013040 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012281 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010262 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006469 | | 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005879 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005700 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007394 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.010915 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010452 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011297 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010082 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016595 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013342 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015985 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010078 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.013105 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010201 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012376 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008358 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010311 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005085 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006443 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.005021 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005877 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005702 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008331 | | 3 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005176 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.005104 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.007392 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005566 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006211 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.006827 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005550 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006385 | | 3 1 1 1 | 23 30 3 3 | 85 142 | (-) 27721 | -0.004961 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008440 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010281 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010489 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.006430 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005118 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009071 | | 1 1 3 1 | 43 37 1 2 | 183 93 | (-) 18215 | 0.005088 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.009952 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.009696 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.013225 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.014115 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009723 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.010309 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.008773 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.005307 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005223 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.005647 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.007999 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.006632 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.009266 | | 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.005290 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006211 | | 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.005608 | | 1 1 3 1 | 33 26 1 3 | 173 138 | (+) 27025 | 0.005488 | | 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | 0.005713 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.006731 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.008626 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.008463 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.011117 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.012022 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.007734 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.008492 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007029 | | 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.005133 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005124 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.010501 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.009459 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014157 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013257 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010639 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.010055 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008158 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005020 | | 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.004958 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.005988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004936 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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 0.4262071513 11.5976865478 2 0.4304117657 11.7120999254 3 0.4319002199 11.7526028252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.543541612068253 @@ 4 2 -106.539336997675605 @@ 4 3 -106.537848543452725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6592 % Double Excitation Contribution : 4.3408 % ||T1||/||T2|| : 4.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.960443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.047058 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.058965 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.044454 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.044288 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.044454 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.044288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7296 % Double Excitation Contribution : 4.2704 % ||T1||/||T2|| : 4.7347 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 | 96 | | 0.547533 | | 2 3 | 2 1 | 97 | | -0.368626 | | 3 2 | 1 1 | 65 | | 0.547533 | | 3 2 | 2 1 | 66 | | -0.368626 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | 0.009848 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009775 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009775 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.009848 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011473 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013142 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.008700 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011921 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023536 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.021082 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031866 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029959 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024459 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.023086 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.017842 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011918 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012540 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010318 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019730 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.017555 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025833 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.024344 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.019052 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018080 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014257 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.009180 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009652 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.009389 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.009479 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009339 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016988 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.014005 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022428 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.019213 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017457 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015265 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011587 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022454 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.026478 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.011963 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014436 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.014246 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011897 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010318 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019730 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.017555 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025833 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.024344 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.019052 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018080 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014257 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.008690 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014481 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016755 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.009389 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009479 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015265 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011587 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.011034 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.012402 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022454 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.026478 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.011963 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.014436 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008691 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.008637 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014873 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.011722 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018883 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.015512 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014209 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012073 | | 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | 0.009295 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011473 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013142 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.008700 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009180 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009652 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011921 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023536 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.021082 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031866 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029959 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.024459 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023086 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.017842 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.008637 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014873 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.011722 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018883 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.015512 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014209 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014246 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011897 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.008690 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014481 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016755 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.008935 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.011034 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012402 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011918 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012540 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008691 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012073 | | 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | 0.009295 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.009339 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016988 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.014005 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022428 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.019213 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017457 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.008935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.008266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9015 % Double Excitation Contribution : 4.0985 % ||T1||/||T2|| : 4.8373 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 | 96 | | 0.551263 | | 2 3 | 2 1 | 97 | | -0.366660 | | 3 2 | 1 1 | 65 | | -0.551263 | | 3 2 | 2 1 | 66 | | 0.366660 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.009933 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009933 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009933 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.009933 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011519 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013213 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.008752 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.010244 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.022490 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.020733 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031584 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029974 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024436 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023140 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.017888 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011950 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012590 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.010244 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.019662 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.017549 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025884 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.024466 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019169 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018212 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.014371 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009270 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009737 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.009343 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.009431 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.014342 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.012850 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021313 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.018709 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017015 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014987 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | -0.011379 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022628 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.026664 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012049 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014535 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.014339 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011975 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010244 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019662 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.017549 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025884 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.024466 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.019169 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018212 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014371 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.008692 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014448 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016681 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.009343 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009431 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014987 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011379 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.011123 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012505 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022628 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.026664 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012049 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014535 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008612 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.008325 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.014342 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.011445 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018465 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.015363 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014103 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012028 | | 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | -0.009305 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011519 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013213 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.008752 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009270 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009737 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.010244 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022490 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.020733 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031584 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029974 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.024436 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023140 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.017888 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.008325 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014342 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.011445 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018465 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.015363 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014103 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014339 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011975 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.008692 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.014448 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016681 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.011123 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012505 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011950 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012590 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008612 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012028 | | 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | 0.009305 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.014342 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.012850 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021313 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.018709 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.008098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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 0.4262364169 11.5984829048 2 0.4268216556 11.6144080609 3 0.4314289143 11.7397779464 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.543512346485599 @@ 4 2 -106.542927107750060 @@ 4 3 -106.538319849091764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4971 % Double Excitation Contribution (+/-): 0.4225 % / 1.0805 % ||T1||/||T2|| : 8.0954 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 | 96 | | -0.287908 | | 2 3 | 2 1 | 97 | | 0.212661 | | 3 2 | 1 1 | 65 | | -0.287908 | | 3 2 | 2 1 | 66 | | 0.212661 | | 4 1 | 1 4 | 49 | | 0.820931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.025136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.3621 % / 1.0338 % ||T1||/||T2|| : 8.4047 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 | 96 | | 0.479012 | | 2 3 | 2 1 | 97 | | -0.342291 | | 3 2 | 1 1 | 65 | | 0.479012 | | 3 2 | 2 1 | 66 | | -0.342291 | | 4 1 | 1 4 | 49 | | 0.447284 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | -0.006176 | | 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | -0.005723 | | 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | -0.008536 | | 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | -0.008333 | | 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | -0.006475 | | 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | -0.006368 | | 1 2 3 1 | 41 12 1 4 | 181 105 | (+) 20565 | 0.005209 | | 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | -0.006176 | | 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | -0.005723 | | 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | -0.008536 | | 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | -0.008333 | | 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | -0.006475 | | 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | -0.006368 | | 3 1 1 2 | 12 1 4 1 | 105 125 | (+) 24409 | 0.005209 | | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.005114 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.005724 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.010954 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.013749 | | 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | 0.005700 | | 4 1 1 1 | 6 55 4 2 | 54 111 | (-) 52330 | 0.007600 | | 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | -0.007891 | | 4 1 1 1 | 16 55 4 2 | 64 111 | (-) 52340 | 0.006637 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.010383 | | 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | -0.010307 | | 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | -0.007893 | | 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | -0.007778 | | 4 1 1 1 | 9 56 1 2 | 9 112 | (-) 52411 | 0.006589 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005012 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005747 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009693 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.008959 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013690 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.013018 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010645 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010081 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.007800 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005223 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005483 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007913 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.005590 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.007363 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008651 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011007 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.008842 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.010540 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.006727 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008262 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006551 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007877 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.005254 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.006221 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006532 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.005940 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009825 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.008760 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007956 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007052 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.005383 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008330 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009835 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009958 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011613 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.005229 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.005403 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006320 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005432 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006245 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005199 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007913 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.007363 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011007 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.010540 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008262 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007877 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.006221 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005485 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006757 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006634 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007867 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007052 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.005383 | | 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | -0.007638 | | 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | -0.007061 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.004803 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.005402 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008330 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009835 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009958 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011613 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.005229 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.005403 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.006320 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005282 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.004747 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005196 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008077 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.005587 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.006979 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005056 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006407 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.005534 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005012 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005747 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009693 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.008959 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013690 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.013018 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010645 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010081 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.007800 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005282 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.004747 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008077 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.006979 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006407 | | 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | 0.005012 | | 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | -0.005800 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.010383 | | 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | -0.010307 | | 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | -0.007893 | | 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | -0.007778 | | 2 1 3 1 | 9 55 1 2 | 104 111 | (-) 52380 | 0.006589 | | 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | -0.007638 | | 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | -0.007061 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.005432 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.006245 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005199 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005485 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006757 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006634 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007867 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.004803 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.005402 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005223 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005483 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005534 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006532 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.005940 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009825 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008760 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007956 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.005590 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008651 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005196 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.008842 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005587 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006727 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005056 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.005254 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.004726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5812 % Double Excitation Contribution (+/-): 0.3568 % / 1.0620 % ||T1||/||T2|| : 8.3356 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 | 96 | | 0.556875 | | 2 3 | 2 1 | 97 | | -0.373354 | | 3 2 | 1 1 | 65 | | -0.556875 | | 3 2 | 2 1 | 66 | | 0.373354 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | (-) 12306 | 0.004968 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.004968 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004968 | | 3 1 1 2 | 1 46 3 1 | 63 170 | (-) 33187 | -0.004968 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005834 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004905 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006679 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.006004 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.011888 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.010676 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016163 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015227 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012444 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011757 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.009092 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006082 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006395 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.005705 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009301 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.006721 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.008627 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010308 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012835 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010515 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012264 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007962 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009569 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007740 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009129 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.006221 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.007203 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004884 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.004806 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008413 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007016 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011228 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009727 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008841 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007763 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | 0.005915 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009957 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011432 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011630 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013468 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.004911 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.006083 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006297 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007340 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006267 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007244 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.005238 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006048 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009301 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.008627 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012835 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012264 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.009569 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009129 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007203 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006326 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007361 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007259 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008498 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.004806 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007763 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.005915 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.004889 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.005638 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.005508 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006329 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009957 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011432 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.011630 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.013468 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.004911 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006083 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006297 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007340 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.005971 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.005265 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005991 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008966 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.006379 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007607 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005810 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006981 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005203 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005994 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005834 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004905 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006679 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004884 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006004 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011888 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.010676 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016163 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015227 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012444 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011757 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009092 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005705 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005971 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.005265 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008966 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007607 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006981 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006267 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007244 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005238 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006048 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006326 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007361 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007259 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008498 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.004889 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.005638 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.005508 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006329 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006082 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006395 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005994 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008413 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007016 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011228 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009727 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008841 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.006721 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010308 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005991 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010515 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.006379 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007962 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005810 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006221 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007740 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.004765 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.9697487633939375 Iter. 1: Coupled cluster CC3 energy : -106.9799146021532295 Iter. 2: Coupled cluster CC3 energy : -106.9794325846440444 Iter. 3: Coupled cluster CC3 energy : -106.9795298183344272 Iter. 4: Coupled cluster CC3 energy : -106.9795855726210334 Iter. 5: Coupled cluster CC3 energy : -106.9795950918595793 Iter. 6: Coupled cluster CC3 energy : -106.9795885944468381 Iter. 7: Coupled cluster CC3 energy : -106.9795908121221117 Iter. 8: Coupled cluster CC3 energy : -106.9795917209027607 Iter. 9: Coupled cluster CC3 energy : -106.9795913190677936 Iter. 10: Coupled cluster CC3 energy : -106.9795914116971431 Iter. 11: Coupled cluster CC3 energy : -106.9795914211108112 CC3 energy converged to within 0.10D-07 is -106.979591421111 Final 2-norm of the CC vector function: 1.08548869D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5940637576 Total RSTAR energy: -106.9697487634 Total CC3 energy: -106.9795914211 +--------------------------------------------+ ! 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: 87940 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= 0.364712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440099670 6.6398489625 2 0.3274676938 8.9108492313 3 0.3627921846 9.8720775236 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.735581454131037 @@ 1 2 -106.652123727350130 @@ 1 3 -106.616799236507703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8295 % Double Excitation Contribution : 8.1705 % ||T1||/||T2|| : 3.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.697127 | | 1 1 | 3 4 | 171 | | -0.551112 | | 1 1 | 6 4 | 174 | | 0.207455 | | 1 1 | 7 4 | 175 | | -0.196434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.063880 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.067490 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.060636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1496 % Double Excitation Contribution : 7.8504 % ||T1||/||T2|| : 3.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796623 | | 1 1 | 4 4 | 172 | | -0.425858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.071756 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.072109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.191989 Printed all double excitations greater than 0.056037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2636 % Double Excitation Contribution : 7.7364 % ||T1||/||T2|| : 3.4534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.649676 | | 1 1 | 3 4 | 171 | | 0.605100 | | 1 1 | 6 4 | 174 | | -0.257315 | | 1 1 | 7 4 | 175 | | 0.206561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058747 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.060005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055629 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= 0.362792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244014 6.639961 2 0.327470 8.910904 3 0.362796 9.872174 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 -106.616795692394589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8347 % Double Excitation Contribution : 8.1653 % ||T1||/||T2|| : 3.3537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.697144 | | 1 1 | 3 4 | 171 | | -0.551133 | | 1 1 | 6 4 | 174 | | 0.207454 | | 1 1 | 7 4 | 175 | | -0.196438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.063838 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.067457 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.060618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191661 Printed all double excitations greater than 0.057150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1543 % Double Excitation Contribution : 7.8457 % ||T1||/||T2|| : 3.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796648 | | 1 1 | 4 4 | 172 | | -0.425865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.071721 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.072088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2684 % Double Excitation Contribution : 7.7316 % ||T1||/||T2|| : 3.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.649698 | | 1 1 | 3 4 | 171 | | 0.605119 | | 1 1 | 6 4 | 174 | | -0.257318 | | 1 1 | 7 4 | 175 | | 0.206556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058727 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.059975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.192113 Printed all double excitations greater than 0.055612 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= 0.327470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244042 6.640732 2 0.327485 8.911316 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 -106.652106573862653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9316 % Double Excitation Contribution : 8.0684 % ||T1||/||T2|| : 3.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.697537 | | 1 1 | 3 4 | 171 | | -0.551364 | | 1 1 | 6 4 | 174 | | 0.207499 | | 1 1 | 7 4 | 175 | | -0.196532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.062937 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.066743 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.060297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.191762 Printed all double excitations greater than 0.056810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2390 % Double Excitation Contribution : 7.7610 % ||T1||/||T2|| : 3.4475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.797041 | | 1 1 | 4 4 | 172 | | -0.425981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.071047 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.071724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.192082 Printed all double excitations greater than 0.055717 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244113 6.642665 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.735477970756321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1405 % Double Excitation Contribution : 7.8595 % ||T1||/||T2|| : 3.4239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.698262 | | 1 1 | 3 4 | 171 | | -0.551928 | | 1 1 | 6 4 | 174 | | 0.207774 | | 1 1 | 7 4 | 175 | | -0.196777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.061004 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.065193 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.059570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056070 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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= 0.363540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2393634562 6.5134109738 2 0.3234978386 8.8028239771 3 0.3618008281 9.8451013402 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.740227964861830 @@ 1 2 -106.656093582516533 @@ 1 3 -106.617790593037242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3033 % Double Excitation Contribution (+/-): 0.8415 % / 1.8552 % ||T1||/||T2|| : 6.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.703238 | | 1 1 | 3 4 | 171 | | -0.569802 | | 1 1 | 6 4 | 174 | | 0.202545 | | 1 1 | 7 4 | 175 | | -0.233535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007349 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007982 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009655 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007616 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010526 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008395 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007238 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011954 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024630 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029530 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009673 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014831 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014891 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007395 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007837 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010692 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010423 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017625 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022798 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006898 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011793 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011977 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006848 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008540 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009470 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007739 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007672 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009200 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010786 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018174 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.021580 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015517 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017549 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022488 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026825 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018094 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021274 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015176 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018366 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011841 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014397 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009051 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011474 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007074 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006726 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008476 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013593 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017251 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011487 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013402 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017579 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021925 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013400 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016210 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012743 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015647 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009356 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011563 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007042 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009104 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008464 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006706 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008260 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009200 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010786 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018174 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.021580 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015517 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017549 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022488 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026825 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018094 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021274 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015176 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018366 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011841 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014397 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009051 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011474 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007074 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006726 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008476 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013593 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017251 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011487 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013402 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017579 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021925 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013400 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016210 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012743 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015647 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009356 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011563 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007042 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009104 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008464 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006706 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2186 % Double Excitation Contribution (+/-): 0.8676 % / 1.9139 % ||T1||/||T2|| : 5.9121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.788769 | | 1 1 | 4 4 | 172 | | -0.444952 | | 1 1 | 6 4 | 174 | | 0.224515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.034520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9887 % Double Excitation Contribution (+/-): 0.9389 % / 2.0724 % ||T1||/||T2|| : 5.6752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.675400 | | 1 1 | 3 4 | 171 | | 0.607631 | | 1 1 | 6 4 | 174 | | -0.262753 | | 1 1 | 7 4 | 175 | | 0.219321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007340 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007756 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009784 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.008325 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010469 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009077 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.010235 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.031997 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008404 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.034663 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.031133 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.011183 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014816 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014572 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007902 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010530 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008993 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.013286 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.019770 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.025640 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008992 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012745 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012727 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.009328 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.012276 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010732 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.008088 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009953 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010725 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019838 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020698 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017356 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018482 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023151 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024741 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.020129 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.022525 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013637 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015687 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011903 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013947 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009311 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011356 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008645 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009082 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.015633 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.018148 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013462 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015261 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.018455 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.022466 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015969 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018731 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012166 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015155 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010166 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.012445 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.007876 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.010003 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007633 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007844 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009885 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007426 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007143 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008193 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009953 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010725 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019838 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020698 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017356 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018482 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023151 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024741 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.020129 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.022525 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013637 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015687 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011903 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013947 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009311 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011356 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008645 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009082 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.015633 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.018148 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013462 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015261 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.018455 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.022466 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015969 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018731 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012166 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015155 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010166 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.012445 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.007876 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.010003 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007633 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007844 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009885 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007426 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007143 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.006941 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= 0.361801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239346 6.512943 2 0.323502 8.802925 3 0.361801 9.845115 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.617790076062548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3034 % Double Excitation Contribution (+/-): 0.8415 % / 1.8551 % ||T1||/||T2|| : 6.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.703236 | | 1 1 | 3 4 | 171 | | -0.569805 | | 1 1 | 6 4 | 174 | | 0.202545 | | 1 1 | 7 4 | 175 | | -0.233534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007349 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007981 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009654 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007616 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010526 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008395 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007237 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011954 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024628 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029529 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009673 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014830 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014891 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007395 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007837 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010692 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010423 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017626 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022799 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006899 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011794 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011977 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006848 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008540 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009470 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007739 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007672 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009200 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010785 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018173 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.021578 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015517 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017548 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022487 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026823 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018094 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021274 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015176 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018366 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011840 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014397 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009051 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011473 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007074 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006726 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008476 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013594 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017252 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011487 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013402 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017579 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021925 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013400 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016211 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012743 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015647 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009356 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011563 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007042 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009104 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008464 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006706 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008260 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009200 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010785 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018173 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.021578 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015517 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017548 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022487 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026823 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018094 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021274 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015176 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018366 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011840 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014397 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009051 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011473 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007074 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006726 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008476 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013594 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017252 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011487 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013402 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017579 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021925 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013400 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016211 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012743 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015647 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009356 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011563 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007042 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009104 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008464 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006706 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2202 % Double Excitation Contribution (+/-): 0.8670 % / 1.9128 % ||T1||/||T2|| : 5.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.788781 | | 1 1 | 4 4 | 172 | | -0.444947 | | 1 1 | 6 4 | 174 | | 0.224501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.034509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9906 % Double Excitation Contribution (+/-): 0.9383 % / 2.0712 % ||T1||/||T2|| : 5.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.675417 | | 1 1 | 3 4 | 171 | | 0.607627 | | 1 1 | 6 4 | 174 | | -0.262759 | | 1 1 | 7 4 | 175 | | 0.219322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007338 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007754 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009782 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.008323 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010468 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009075 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.010226 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.031967 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008398 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.034645 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.031120 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.011183 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014813 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014569 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007901 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010532 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008990 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.013278 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.019761 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.025631 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008991 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012743 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012725 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.009330 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.012273 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010730 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.008087 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009948 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010719 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019827 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020688 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017350 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018475 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023140 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024731 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.020124 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.022520 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013631 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015684 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011900 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013946 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009310 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011355 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008642 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009077 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.015626 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.018139 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013457 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015255 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.018448 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.022458 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015965 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018726 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012162 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015152 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010164 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.012443 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.007875 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.010003 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007629 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007841 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009881 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007424 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007141 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008190 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009948 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010719 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019827 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020688 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017350 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018475 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023140 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024731 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.020124 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.022520 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013631 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015684 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011900 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013946 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009310 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011355 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008642 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009077 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.015626 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.018139 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013457 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015255 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.018448 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.022458 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015965 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018726 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012162 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015152 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010164 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.012443 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.007875 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.010003 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007629 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007841 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009881 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007424 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007141 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.006939 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= 0.323502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239337 6.512680 2 0.323487 8.802529 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.656104433613322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3373 % Double Excitation Contribution (+/-): 0.8291 % / 1.8336 % ||T1||/||T2|| : 6.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.703350 | | 1 1 | 3 4 | 171 | | -0.569864 | | 1 1 | 6 4 | 174 | | 0.202532 | | 1 1 | 7 4 | 175 | | -0.233599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007319 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007965 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009623 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007592 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010508 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008382 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007123 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011813 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024343 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029337 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009646 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014784 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014856 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007389 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007832 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010698 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010299 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017429 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022656 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006881 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011758 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011951 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006842 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008545 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009367 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007689 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007635 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009049 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010636 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.017918 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.021323 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015326 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017363 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022260 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026594 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017971 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021152 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015087 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018273 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011813 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014368 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009040 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011461 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007073 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006620 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008366 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013411 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017062 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011351 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013269 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017413 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021754 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013313 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016123 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012673 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015575 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009335 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011541 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007034 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009095 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008404 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006679 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008215 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009049 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010636 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.017918 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.021323 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015326 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017363 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022260 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026594 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017971 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021152 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015087 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018273 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011813 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014368 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009040 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011461 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007073 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006620 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008366 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013411 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017062 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011351 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013269 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017413 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021754 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013313 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016123 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012673 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015575 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009335 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011541 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007034 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009095 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008404 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006679 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.006527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2556 % Double Excitation Contribution (+/-): 0.8546 % / 1.8898 % ||T1||/||T2|| : 5.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.788894 | | 1 1 | 4 4 | 172 | | -0.444942 | | 1 1 | 6 4 | 174 | | 0.224602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033133 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239300 6.511681 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.740291544464284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4028 % Double Excitation Contribution (+/-): 0.8052 % / 1.7920 % ||T1||/||T2|| : 6.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.703459 | | 1 1 | 3 4 | 171 | | -0.570099 | | 1 1 | 6 4 | 174 | | 0.202630 | | 1 1 | 7 4 | 175 | | -0.233800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007258 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007929 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009558 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007546 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010469 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008353 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.006905 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011542 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.023788 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028953 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009593 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014686 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014784 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007372 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007817 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010707 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010062 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017051 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022377 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006846 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011685 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011897 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006829 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008551 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009168 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007596 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007561 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008762 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010349 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.017428 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020828 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.014961 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017007 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.021817 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026145 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017729 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.020911 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.014907 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018089 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011754 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014307 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009014 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011433 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007069 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008156 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013062 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016699 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011092 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013015 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017091 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021423 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013144 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015955 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012535 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015433 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009292 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011497 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007015 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009075 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008287 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006626 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008128 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008762 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010349 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.017428 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020828 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.014961 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017007 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.021817 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026145 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017729 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.020911 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.014907 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018089 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011754 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014307 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009014 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011433 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007069 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008156 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013062 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016699 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011092 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013015 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017091 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021423 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013144 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015955 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012535 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015433 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009292 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011497 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007015 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009075 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008287 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006626 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.006446 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.393518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194812871 8.6935280516 2 0.3564228301 9.6987585722 3 0.3917620679 10.6603881476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.660110133995872 @@ 2 2 -106.623168590968689 @@ 2 3 -106.587829353244487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3151 % Double Excitation Contribution : 7.6849 % ||T1||/||T2|| : 3.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.758741 | | 2 1 | 2 4 | 95 | | -0.515799 | | 2 1 | 4 4 | 97 | | -0.194403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064359 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066559 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6582 % Double Excitation Contribution : 7.3418 % ||T1||/||T2|| : 3.5526 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 | 125 | | 0.702986 | | 1 2 | 3 1 | 127 | | -0.547276 | | 1 2 | 7 1 | 131 | | -0.202801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2592 % Double Excitation Contribution : 7.7408 % ||T1||/||T2|| : 3.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.548050 | | 2 1 | 2 4 | 95 | | 0.722947 | | 2 1 | 4 4 | 97 | | 0.291566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058935 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055645 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= 0.391762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319479 8.693453 2 0.356423 9.698756 3 0.391765 10.660461 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 -106.587826672601253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3152 % Double Excitation Contribution : 7.6848 % ||T1||/||T2|| : 3.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.758738 | | 2 1 | 2 4 | 95 | | -0.515802 | | 2 1 | 4 4 | 97 | | -0.194404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064355 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066557 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6616 % Double Excitation Contribution : 7.3384 % ||T1||/||T2|| : 3.5534 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 | 125 | | 0.703002 | | 1 2 | 3 1 | 127 | | -0.547289 | | 1 2 | 7 1 | 131 | | -0.202804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2635 % Double Excitation Contribution : 7.7365 % ||T1||/||T2|| : 3.4534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.548071 | | 2 1 | 2 4 | 95 | | 0.722960 | | 2 1 | 4 4 | 97 | | 0.291573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058911 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055629 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= 0.356423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319491 8.693800 2 0.356414 9.698518 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.623177421496393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4022 % Double Excitation Contribution : 7.5978 % ||T1||/||T2|| : 3.4874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.759170 | | 2 1 | 2 4 | 95 | | -0.515976 | | 2 1 | 4 4 | 97 | | -0.194420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063680 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066187 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7292 % Double Excitation Contribution : 7.2708 % ||T1||/||T2|| : 3.5712 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 | 125 | | 0.703281 | | 1 2 | 3 1 | 127 | | -0.547474 | | 1 2 | 7 1 | 131 | | -0.202841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053929 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319501 8.694053 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 -106.660090839919931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4846 % Double Excitation Contribution : 7.5154 % ||T1||/||T2|| : 3.5080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.759545 | | 2 1 | 2 4 | 95 | | -0.516157 | | 2 1 | 4 4 | 97 | | -0.194473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063035 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.065828 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192338 Printed all double excitations greater than 0.054828 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.392100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177491359 8.6463938197 2 0.3526617135 9.5964133810 3 0.3905670616 10.6278703726 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.661842285197565 @@ 2 2 -106.626929707652863 @@ 2 3 -106.589024359525055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2570 % Double Excitation Contribution (+/-): 0.7879 % / 1.9551 % ||T1||/||T2|| : 5.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.765607 | | 2 1 | 2 4 | 95 | | -0.538372 | | 2 1 | 3 4 | 96 | | -0.200040 | | 2 1 | 4 4 | 97 | | -0.213431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.6563 % / 1.7639 % ||T1||/||T2|| : 6.3496 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 | 125 | | 0.705187 | | 1 2 | 3 1 | 127 | | -0.560736 | | 1 2 | 7 1 | 131 | | -0.224742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009088 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009813 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010518 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021378 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018405 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028071 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.023273 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020490 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016688 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012312 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008405 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007743 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008652 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010100 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017266 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020203 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014516 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016475 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021681 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025379 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.017013 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.019765 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014817 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017500 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011266 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013533 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.008420 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010065 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006604 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.007147 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007751 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007818 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016177 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.013778 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021881 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017457 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.016721 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013077 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.009539 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006807 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007794 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012696 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015874 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010478 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012342 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016711 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020431 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012287 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014740 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.012289 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.014737 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008747 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010696 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.006419 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007836 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008547 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.007205 | | 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | -0.006538 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.007672 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006659 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007997 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006458 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019693 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.013435 | | 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | -0.006384 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006246 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.007379 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021391 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015876 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007416 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.010460 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008160 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006651 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014939 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.008304 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016654 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.025151 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.024127 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008240 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011918 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.011267 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.011339 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.012914 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.018987 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018211 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009351 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008965 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.007307 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007028 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.006551 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006770 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006238 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007699 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009951 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007877 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 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 : 10.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution (+/-): 0.8810 % / 2.0034 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.580276 | | 2 1 | 2 4 | 95 | | 0.724723 | | 2 1 | 4 4 | 97 | | 0.306415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009239 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025685 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026612 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008646 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009222 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016317 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.017722 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014855 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016070 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018634 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021035 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017476 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019708 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010916 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013214 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010160 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012104 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008008 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009890 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010073 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015165 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012026 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.019279 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.018163 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017913 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016045 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025462 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.019185 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021817 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013955 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017583 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012308 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014542 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.009627 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011687 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006989 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009741 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010529 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.018966 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020953 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016030 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017716 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.022887 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025972 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018870 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021807 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014860 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017556 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012072 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014460 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009340 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011632 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007008 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009697 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007129 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008079 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.006911 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.007967 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009004 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010504 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007229 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006829 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007970 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012397 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008680 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.026092 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.018525 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013840 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.016088 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022053 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.021396 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.017533 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.019832 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011374 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013299 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010119 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012147 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007960 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009929 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.007427 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.009944 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.008010 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010779 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007590 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.010541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.006793 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= 0.390567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317734 8.645988 2 0.352649 9.596071 3 0.390551 10.627446 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.589039945608135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2570 % Double Excitation Contribution (+/-): 0.7879 % / 1.9551 % ||T1||/||T2|| : 5.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.765622 | | 2 1 | 2 4 | 95 | | -0.538354 | | 2 1 | 3 4 | 96 | | -0.200042 | | 2 1 | 4 4 | 97 | | -0.213423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.6563 % / 1.7639 % ||T1||/||T2|| : 6.3496 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 | 125 | | 0.705188 | | 1 2 | 3 1 | 127 | | -0.560736 | | 1 2 | 7 1 | 131 | | -0.224742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009088 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009813 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010518 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021378 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018405 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028071 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.023273 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020490 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016688 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012312 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008405 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007743 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008652 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010100 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017266 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020203 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014516 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016475 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021681 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025379 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.017013 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.019765 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014817 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017500 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011266 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013533 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.008420 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010065 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006604 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.007147 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007751 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007818 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016177 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.013778 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021881 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017457 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.016721 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013077 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.009539 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006807 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007794 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012696 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015874 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010478 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012342 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016711 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020431 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012287 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014740 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.012289 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.014737 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008747 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010696 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.006419 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007836 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008547 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.007205 | | 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | -0.006538 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.007672 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006659 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007997 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006458 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019693 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.013435 | | 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | -0.006384 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006246 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.007379 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021391 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015876 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007416 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.010460 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008160 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006651 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014939 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.008304 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016654 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.025151 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.024127 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008240 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011918 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.011266 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.011339 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.012914 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.018987 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018211 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009351 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008965 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.007307 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007028 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.006551 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006770 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006238 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007699 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009951 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007877 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 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 : 10.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution (+/-): 0.8810 % / 2.0034 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.580253 | | 2 1 | 2 4 | 95 | | 0.724739 | | 2 1 | 4 4 | 97 | | 0.306421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009238 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025684 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026611 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008646 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009221 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016316 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.017722 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014854 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016069 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018633 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021035 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017476 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019707 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010915 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013213 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010159 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012103 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008008 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009890 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010074 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015166 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012026 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.019279 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.018163 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017914 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016045 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025462 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.019186 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021818 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013955 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017584 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012309 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014543 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.009627 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011688 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006989 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009741 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010529 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.018966 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020954 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016030 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017716 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.022888 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025972 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018871 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021808 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014861 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017556 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012072 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014460 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009340 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011632 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007008 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009697 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007129 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008079 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.006911 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.007967 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009004 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010504 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007229 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006829 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007970 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012396 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008680 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.026092 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.018524 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013840 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.016088 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022053 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.021395 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.017532 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.019831 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011374 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013299 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010119 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012146 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007960 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009929 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.007428 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.009945 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.008010 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010779 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007590 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.010541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.006793 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= 0.352649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317746 8.646318 2 0.352625 9.595409 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.626966612619782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2926 % Double Excitation Contribution (+/-): 0.7771 % / 1.9302 % ||T1||/||T2|| : 5.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.765821 | | 2 1 | 2 4 | 95 | | -0.538411 | | 2 1 | 3 4 | 96 | | -0.200057 | | 2 1 | 4 4 | 97 | | -0.213414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6078 % Double Excitation Contribution (+/-): 0.6475 % / 1.7446 % ||T1||/||T2|| : 6.3878 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 | 125 | | 0.705295 | | 1 2 | 3 1 | 127 | | -0.560824 | | 1 2 | 7 1 | 131 | | -0.224747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009062 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009799 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010411 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021196 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018268 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.027905 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.023180 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020424 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016666 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012304 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008404 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007753 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008531 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.009982 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017059 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020002 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014363 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016327 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021496 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025199 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.016913 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.019667 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014744 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017430 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011245 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013512 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.008412 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010058 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006604 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.007129 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007740 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007744 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016049 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.013682 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021760 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017393 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.016672 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013062 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.009534 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006806 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007708 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012551 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015730 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010372 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012238 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016578 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020301 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012219 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014674 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.012234 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.014684 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008731 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010680 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.006413 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007832 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008425 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.007098 | | 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | -0.006466 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.007632 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006640 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007952 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006438 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019419 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.013257 | | 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | -0.006293 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006222 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.007344 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021222 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015758 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007402 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.010420 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008131 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006659 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014652 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.008161 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016375 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.024843 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.023968 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008216 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011880 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.011242 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.011131 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.012715 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.018773 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018103 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009325 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008948 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.007275 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007002 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.006525 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006766 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006234 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007708 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009926 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007859 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.006187 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317747 8.646343 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.661844138263305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3227 % Double Excitation Contribution (+/-): 0.7681 % / 1.9092 % ||T1||/||T2|| : 6.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.765924 | | 2 1 | 2 4 | 95 | | -0.538492 | | 2 1 | 3 4 | 96 | | -0.200134 | | 2 1 | 4 4 | 97 | | -0.213459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032725 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.393518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194812871 8.6935280516 2 0.3564228301 9.6987585722 3 0.3917620679 10.6603881476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.660110133995886 @@ 3 2 -106.623168590968646 @@ 3 3 -106.587829353244487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3151 % Double Excitation Contribution : 7.6849 % ||T1||/||T2|| : 3.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.758741 | | 3 1 | 2 4 | 95 | | -0.515799 | | 3 1 | 4 4 | 97 | | -0.194403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064359 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066559 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6582 % Double Excitation Contribution : 7.3418 % ||T1||/||T2|| : 3.5526 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 | 141 | | 0.702986 | | 1 3 | 3 1 | 143 | | -0.547276 | | 1 3 | 7 1 | 147 | | -0.202801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2592 % Double Excitation Contribution : 7.7408 % ||T1||/||T2|| : 3.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.548050 | | 3 1 | 2 4 | 95 | | 0.722947 | | 3 1 | 4 4 | 97 | | 0.291566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058935 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055645 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= 0.391762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319479 8.693453 2 0.356423 9.698756 3 0.391765 10.660461 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 -106.587826672601267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3152 % Double Excitation Contribution : 7.6848 % ||T1||/||T2|| : 3.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.758738 | | 3 1 | 2 4 | 95 | | -0.515802 | | 3 1 | 4 4 | 97 | | -0.194404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064355 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066557 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6616 % Double Excitation Contribution : 7.3384 % ||T1||/||T2|| : 3.5534 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 | 141 | | 0.703002 | | 1 3 | 3 1 | 143 | | -0.547289 | | 1 3 | 7 1 | 147 | | -0.202804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2635 % Double Excitation Contribution : 7.7365 % ||T1||/||T2|| : 3.4534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.548071 | | 3 1 | 2 4 | 95 | | 0.722960 | | 3 1 | 4 4 | 97 | | 0.291573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058911 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055629 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= 0.356423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319491 8.693800 2 0.356414 9.698518 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.623177421496351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4022 % Double Excitation Contribution : 7.5978 % ||T1||/||T2|| : 3.4874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.759170 | | 3 1 | 2 4 | 95 | | -0.515976 | | 3 1 | 4 4 | 97 | | -0.194420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063680 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066187 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7292 % Double Excitation Contribution : 7.2708 % ||T1||/||T2|| : 3.5712 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 | 141 | | 0.703281 | | 1 3 | 3 1 | 143 | | -0.547474 | | 1 3 | 7 1 | 147 | | -0.202841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053929 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319501 8.694053 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 -106.660090839919931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4846 % Double Excitation Contribution : 7.5154 % ||T1||/||T2|| : 3.5080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.759545 | | 3 1 | 2 4 | 95 | | -0.516157 | | 3 1 | 4 4 | 97 | | -0.194473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063035 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.065828 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192338 Printed all double excitations greater than 0.054828 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.392100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177491359 8.6463938197 2 0.3526617135 9.5964133810 3 0.3905670616 10.6278703726 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.661842285197565 @@ 3 2 -106.626929707652835 @@ 3 3 -106.589024359525069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2570 % Double Excitation Contribution (+/-): 0.7879 % / 1.9551 % ||T1||/||T2|| : 5.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.765607 | | 3 1 | 2 4 | 95 | | -0.538372 | | 3 1 | 3 4 | 96 | | -0.200040 | | 3 1 | 4 4 | 97 | | -0.213431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.6563 % / 1.7639 % ||T1||/||T2|| : 6.3496 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 | 141 | | 0.705187 | | 1 3 | 3 1 | 143 | | -0.560736 | | 1 3 | 7 1 | 147 | | -0.224742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006770 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014939 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.008304 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016654 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.025151 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.024127 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008240 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011918 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.011267 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006238 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007699 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010100 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020203 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016475 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025379 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.019765 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017500 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013533 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010065 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006604 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010518 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021378 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018405 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028071 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.023273 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020490 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.011339 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.012914 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.018987 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018211 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009351 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008965 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007794 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015874 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012342 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020431 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014740 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.014737 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010696 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007836 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007818 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016177 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.013778 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021881 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017457 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.016721 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013077 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.009539 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006807 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008547 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007205 | | 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | -0.006538 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.007379 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.007307 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007028 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016688 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012312 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008405 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007743 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021391 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015876 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009088 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009813 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.007147 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007751 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007997 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006458 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.007672 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006659 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019693 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.013435 | | 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | -0.006384 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006246 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007416 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.006551 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009951 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007877 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006651 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006770 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.010460 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008160 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017266 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012696 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021681 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016711 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.017013 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012287 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014817 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.012289 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008652 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014516 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010478 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011266 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008747 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.008420 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.006419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 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 : 10.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution (+/-): 0.8810 % / 2.0034 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.580276 | | 3 1 | 2 4 | 95 | | 0.724723 | | 3 1 | 4 4 | 97 | | 0.306415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009239 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025685 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026612 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008680 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.026092 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018525 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013840 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016088 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022053 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021396 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017533 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019832 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011374 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013299 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010119 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012147 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007960 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009929 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010073 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015165 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010529 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020953 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017716 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025972 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021807 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017556 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014460 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011632 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007008 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012026 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.019279 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018163 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017913 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016045 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025462 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.019185 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021817 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013955 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017583 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012308 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014542 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009627 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011687 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006989 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.007967 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010504 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007229 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007970 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009697 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007129 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008079 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012397 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009222 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.017722 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.016070 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021035 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019708 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013214 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012104 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009890 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.007427 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.009944 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.008010 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010779 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007590 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.010541 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008646 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.016317 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014855 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.018634 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017476 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010916 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010160 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008008 | | 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006829 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009741 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.018966 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016030 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.022887 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018870 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014860 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012072 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.009340 | | 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.006911 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.006793 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= 0.390567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317734 8.645988 2 0.352649 9.596071 3 0.390551 10.627446 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.589039945608135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2570 % Double Excitation Contribution (+/-): 0.7879 % / 1.9551 % ||T1||/||T2|| : 5.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.765622 | | 3 1 | 2 4 | 95 | | -0.538354 | | 3 1 | 3 4 | 96 | | -0.200042 | | 3 1 | 4 4 | 97 | | -0.213423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.6563 % / 1.7639 % ||T1||/||T2|| : 6.3496 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 | 141 | | 0.705188 | | 1 3 | 3 1 | 143 | | -0.560736 | | 1 3 | 7 1 | 147 | | -0.224742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006770 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014939 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.008304 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016654 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.025151 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.024127 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008240 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011918 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.011266 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006238 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007699 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010100 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020203 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016475 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025379 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.019765 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017500 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013533 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010065 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006604 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010518 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021378 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018405 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028071 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.023273 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020490 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.011339 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.012914 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.018987 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018211 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009351 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008965 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007794 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015874 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012342 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020431 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014740 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.014737 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010696 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007836 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007818 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016177 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.013778 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021881 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017457 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.016721 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013077 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.009539 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006807 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008547 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007205 | | 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | -0.006538 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.007379 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.007307 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007028 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016688 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012312 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008405 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007743 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021391 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015876 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009088 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009813 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.007147 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007751 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007997 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006458 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.007672 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006659 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019693 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.013435 | | 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | -0.006384 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006246 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007416 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.006551 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009951 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007877 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006651 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006770 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.010460 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008160 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017266 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012696 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021681 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016711 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.017013 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012287 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014817 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.012289 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008652 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014516 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010478 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011266 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008747 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.008420 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.006419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 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 : 10.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution (+/-): 0.8810 % / 2.0034 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.580253 | | 3 1 | 2 4 | 95 | | 0.724739 | | 3 1 | 4 4 | 97 | | 0.306421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009238 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025684 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026611 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008680 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.026092 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018524 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013840 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016088 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022053 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021395 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017532 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019831 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011374 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013299 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010119 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012146 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007960 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009929 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010074 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015166 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010529 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020954 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017716 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025972 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021808 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017556 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014460 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011632 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007008 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012026 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.019279 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018163 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017914 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016045 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025462 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.019186 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021818 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013955 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017584 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012309 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014543 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009627 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011688 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006989 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.007967 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010504 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007229 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007970 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009697 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007129 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008079 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012396 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009221 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.017722 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.016069 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021035 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019707 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013213 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012103 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009890 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.007428 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.009945 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.008010 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010779 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007590 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.010541 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008646 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.016316 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014854 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.018633 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017476 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010915 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010159 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008008 | | 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006829 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009741 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.018966 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016030 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.022888 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018871 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014861 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012072 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.009340 | | 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.006911 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.006793 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= 0.352649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317746 8.646318 2 0.352625 9.595409 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.626966612619725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2926 % Double Excitation Contribution (+/-): 0.7771 % / 1.9302 % ||T1||/||T2|| : 5.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.765821 | | 3 1 | 2 4 | 95 | | -0.538411 | | 3 1 | 3 4 | 96 | | -0.200057 | | 3 1 | 4 4 | 97 | | -0.213414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6078 % Double Excitation Contribution (+/-): 0.6475 % / 1.7446 % ||T1||/||T2|| : 6.3878 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 | 141 | | 0.705295 | | 1 3 | 3 1 | 143 | | -0.560824 | | 1 3 | 7 1 | 147 | | -0.224747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006766 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014652 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.008161 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016375 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.024843 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.023968 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008216 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011880 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.011242 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006234 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007708 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.009982 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020002 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016327 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025199 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.019667 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017430 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013512 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010058 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006604 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010411 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021196 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018268 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.027905 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.023180 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020424 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.011131 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.012715 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.018773 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018103 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009325 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008948 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007708 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015730 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012238 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020301 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014674 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.014684 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010680 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007832 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007744 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016049 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.013682 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021760 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017393 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.016672 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013062 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.009534 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006806 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008425 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007098 | | 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | -0.006466 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.007344 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.007275 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007002 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016666 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012304 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008404 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007753 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021222 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015758 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009062 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009799 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.007129 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007740 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007952 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006438 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.007632 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006640 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019419 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.013257 | | 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | -0.006293 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006222 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007402 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.006525 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009926 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007859 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006659 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006766 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.010420 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008131 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017059 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012551 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021496 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016578 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.016913 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012219 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014744 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.012234 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008531 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014363 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010372 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011245 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008731 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.008412 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.006413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.006187 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317747 8.646343 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.661844138263305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3227 % Double Excitation Contribution (+/-): 0.7681 % / 1.9092 % ||T1||/||T2|| : 6.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.765924 | | 3 1 | 2 4 | 95 | | -0.538492 | | 3 1 | 3 4 | 96 | | -0.200134 | | 3 1 | 4 4 | 97 | | -0.213459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032725 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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= 0.431900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4243020688 11.5458466141 2 0.4301895430 11.7060529366 3 0.4317166784 11.7476084062 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.555289352352261 @@ 4 2 -106.549401878151343 @@ 4 3 -106.547874742696621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2274 % Double Excitation Contribution : 7.7726 % ||T1||/||T2|| : 3.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.943224 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077904 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081618 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067905 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060091 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067905 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192070 Printed all double excitations greater than 0.055759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9331 % Double Excitation Contribution : 7.0669 % ||T1||/||T2|| : 3.6264 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 | 96 | | 0.538773 | | 2 3 | 2 1 | 97 | | -0.363866 | | 3 2 | 1 1 | 65 | | 0.538773 | | 3 2 | 2 1 | 66 | | -0.363866 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013857 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014890 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017513 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034180 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029776 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043015 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037486 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029671 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025560 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019109 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012389 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012174 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016590 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031192 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026804 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037528 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032266 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024426 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.020667 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015687 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011636 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011169 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012228 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023131 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018980 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029254 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023505 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020945 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016809 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.012372 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039637 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038309 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014937 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018081 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016890 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011920 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016590 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031192 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026804 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037528 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032266 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024426 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020667 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015687 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014875 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016441 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024641 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023669 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011636 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011169 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016809 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012372 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.023124 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013985 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025086 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.039637 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.038309 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014937 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018081 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012323 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021704 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017023 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026095 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019946 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017895 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013685 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013857 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014890 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017513 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034180 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029776 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043015 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037486 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029671 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025560 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019109 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012323 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021704 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017023 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026095 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019946 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017895 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016890 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011920 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.014875 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.016441 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024641 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.023669 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023124 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013985 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025086 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012389 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012174 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013685 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012228 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023131 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018980 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029254 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023505 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.192804 Printed all double excitations greater than 0.010633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0911 % Double Excitation Contribution : 6.9089 % ||T1||/||T2|| : 3.6707 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 | 96 | | 0.543066 | | 2 3 | 2 1 | 97 | | -0.361620 | | 3 2 | 1 1 | 65 | | -0.543066 | | 3 2 | 2 1 | 66 | | 0.361620 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013939 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014990 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.016633 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.033702 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029679 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043003 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037635 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029751 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025679 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.019197 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012445 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012243 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.016633 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.031332 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026955 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037785 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032526 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024635 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020853 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.015834 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011545 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011081 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021246 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018021 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028315 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022985 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020518 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016524 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | -0.012158 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039982 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038611 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015059 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018218 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017013 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012007 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016633 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026955 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037785 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032526 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024635 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020853 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015834 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014833 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016400 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024499 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023488 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011545 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011081 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016524 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012158 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.023346 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014103 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.025329 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.039982 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038611 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015059 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018218 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012045 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021246 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016777 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025744 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019820 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017799 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013642 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013939 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014990 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016633 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033702 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029679 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043003 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037635 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029751 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025679 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019197 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012045 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021246 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016777 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025744 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019820 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017799 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017013 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012007 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014833 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.016400 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.024499 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023488 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023346 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014103 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025329 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012445 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012243 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013642 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.021246 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018021 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028315 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.022985 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.192967 Printed all double excitations greater than 0.010514 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= 0.431717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424302 11.545835 2 0.430189 11.706044 3 0.431716 11.747598 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.547875113579948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2274 % Double Excitation Contribution : 7.7726 % ||T1||/||T2|| : 3.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.943224 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077904 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081618 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067905 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060091 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067905 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192070 Printed all double excitations greater than 0.055759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9331 % Double Excitation Contribution : 7.0669 % ||T1||/||T2|| : 3.6264 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 | 96 | | 0.538773 | | 2 3 | 2 1 | 97 | | -0.363866 | | 3 2 | 1 1 | 65 | | 0.538773 | | 3 2 | 2 1 | 66 | | -0.363866 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013857 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014890 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017513 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034180 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029776 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043015 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037486 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029671 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025560 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019109 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012389 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012174 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016590 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031192 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026804 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037528 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032266 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024426 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.020667 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015687 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011636 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011169 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012228 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023131 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018980 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029254 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023505 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020945 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016809 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.012372 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039637 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038309 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014937 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018081 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016890 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011920 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016590 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031192 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026804 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037528 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032266 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024426 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020667 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015687 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014875 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016441 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024641 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023669 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011636 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011169 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016809 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012372 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.023124 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013985 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025086 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.039637 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.038309 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014937 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018081 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012323 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021704 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017023 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026095 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019946 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017895 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013685 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013857 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014890 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017513 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034180 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029776 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043015 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037486 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029671 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025560 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019109 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012323 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021704 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017023 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026095 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019946 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017895 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016890 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011920 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.014875 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.016441 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024641 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.023669 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023124 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013985 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025086 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012389 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012174 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013685 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012228 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023131 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018980 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029254 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023505 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.192804 Printed all double excitations greater than 0.010633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0911 % Double Excitation Contribution : 6.9089 % ||T1||/||T2|| : 3.6707 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 | 96 | | 0.543066 | | 2 3 | 2 1 | 97 | | -0.361620 | | 3 2 | 1 1 | 65 | | -0.543066 | | 3 2 | 2 1 | 66 | | 0.361620 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013939 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014990 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.016633 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.033702 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029679 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043003 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037635 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029751 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025679 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.019197 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012445 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012243 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.016633 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.031332 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026955 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037785 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032526 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024635 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020853 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.015834 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011545 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011081 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021246 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018021 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028315 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022985 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020518 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016524 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | -0.012158 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039982 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038611 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015059 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018218 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017013 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012007 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016633 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026955 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037785 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032526 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024635 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020853 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015834 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014833 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016400 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024499 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023488 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011545 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011081 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016524 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012158 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.023346 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014103 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.025329 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.039982 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038611 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015059 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018218 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012045 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021246 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016777 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025744 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019820 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017799 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013642 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013939 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014990 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016633 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033702 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029679 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043003 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037635 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029751 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025679 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019197 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012045 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021246 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016777 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025744 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019820 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017799 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017013 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012007 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014833 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.016400 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.024499 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023488 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023346 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014103 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025329 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012445 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012243 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013642 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.021246 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018021 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028315 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.022985 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.192967 Printed all double excitations greater than 0.010514 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= 0.430189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424305 11.545921 2 0.430190 11.706061 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.549401594397025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2315 % Double Excitation Contribution : 7.7685 % ||T1||/||T2|| : 3.4457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.943248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077871 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081597 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067884 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060077 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067884 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192074 Printed all double excitations greater than 0.055744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9364 % Double Excitation Contribution : 7.0636 % ||T1||/||T2|| : 3.6273 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 | 96 | | 0.538797 | | 2 3 | 2 1 | 97 | | -0.363856 | | 3 2 | 1 1 | 65 | | 0.538797 | | 3 2 | 2 1 | 66 | | -0.363856 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013854 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014888 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017506 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034169 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029766 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043005 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037478 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029668 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025560 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019110 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012390 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012176 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016582 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031181 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026795 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037519 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032259 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024423 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.020666 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015687 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011633 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011166 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012224 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023122 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018973 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029245 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023500 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020941 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016807 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.012371 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039619 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038298 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014936 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018078 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016888 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011921 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016582 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031181 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026795 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037519 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032259 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024423 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020666 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015687 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014867 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016434 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024631 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023661 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011633 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011166 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016807 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012371 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.023110 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013978 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025071 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.039619 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.038298 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014936 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018078 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012318 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021697 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017017 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026088 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019941 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017891 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013682 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013854 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014888 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017506 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034169 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029766 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043005 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037478 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029668 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025560 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019110 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012318 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021697 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017017 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026088 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019941 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017891 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016888 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011921 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.014867 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.016434 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024631 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.023661 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023110 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013978 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025071 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012390 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012176 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013682 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012224 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023122 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018973 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029245 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023500 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.010631 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424305 11.545923 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.555286550643572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2456 % Double Excitation Contribution : 7.7544 % ||T1||/||T2|| : 3.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.943323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077744 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081528 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067801 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060031 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067801 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192089 Printed all double excitations greater than 0.055693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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= 0.431429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4244873004 11.5508870225 2 0.4271264706 11.6227024980 3 0.4313564000 11.7378047309 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.555104120745867 @@ 4 2 -106.552464950502269 @@ 4 3 -106.548235021145061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0502 % Double Excitation Contribution (+/-): 0.9132 % / 2.0366 % ||T1||/||T2|| : 5.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.957998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039528 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041383 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034560 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5639 % Double Excitation Contribution (+/-): 0.6983 % / 1.7378 % ||T1||/||T2|| : 6.3285 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 | 96 | | 0.529853 | | 2 3 | 2 1 | 97 | | -0.378454 | | 3 2 | 1 1 | 65 | | 0.529853 | | 3 2 | 2 1 | 66 | | -0.378454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.006245 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.006630 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006791 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007307 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008053 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016346 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014411 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020930 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018337 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014539 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012554 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009394 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007102 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009015 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014520 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010257 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012788 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014891 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018075 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013748 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015702 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010039 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011899 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008586 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010113 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006594 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007687 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010938 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009374 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014685 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012066 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010745 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008715 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.006445 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017910 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019433 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016939 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018794 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007324 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007813 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008875 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007355 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008300 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007102 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014520 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012788 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018075 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015702 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011899 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010113 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007687 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007088 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007694 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007742 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008505 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011514 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012749 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010924 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012277 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008715 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006445 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010704 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011344 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006431 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006849 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011483 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012307 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017910 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019433 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016939 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018794 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007324 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007813 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008875 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009437 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007988 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008598 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012733 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008521 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010059 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007424 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009036 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007013 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006791 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007307 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008053 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016346 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014411 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020930 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018337 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014539 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012554 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009394 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009015 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009437 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007988 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012733 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010059 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009036 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007355 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008300 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.007088 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007694 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007742 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008505 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011514 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012749 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010924 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.012277 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010704 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011344 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006431 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006849 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011483 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012307 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007013 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010938 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009374 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014685 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012066 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010745 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010257 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014891 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008598 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013748 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008521 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010039 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007424 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006594 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.006243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4630 % Double Excitation Contribution (+/-): 0.7322 % / 1.8048 % ||T1||/||T2|| : 6.1981 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 | 96 | | 0.553950 | | 2 3 | 2 1 | 97 | | -0.371375 | | 3 2 | 1 1 | 65 | | -0.553950 | | 3 2 | 2 1 | 66 | | 0.371375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007121 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007648 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008970 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017534 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015292 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022107 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019290 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015275 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013167 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.009847 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006390 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.007502 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009802 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.015304 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011043 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013466 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015951 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018963 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014693 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016458 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010700 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012420 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009140 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010554 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.007037 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.008014 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011677 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009655 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014865 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012038 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010721 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008633 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | 0.006373 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.018963 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020401 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.017793 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.019693 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007676 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008192 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009292 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007680 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008680 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007502 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015304 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013466 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018963 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016458 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012420 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010554 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.008014 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007164 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007637 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007872 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008442 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011561 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012589 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010781 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012070 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008633 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006373 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011374 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011931 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.006822 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007206 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.012235 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.012939 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.018963 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.020401 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.017793 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019693 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007676 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008192 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009292 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009475 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007936 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008901 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012664 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008738 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009877 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007689 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008885 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006848 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007121 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008970 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017534 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015292 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022107 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019290 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015275 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013167 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009847 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009802 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009475 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007936 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012664 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009877 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008885 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007680 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008680 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007164 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007637 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.007872 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.008442 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011561 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.012589 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010781 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012070 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011374 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011931 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006822 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007206 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.012235 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012939 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006390 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006848 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011677 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009655 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014865 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012038 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010721 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011043 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015951 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008901 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014693 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008738 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010700 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007689 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.007037 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.006371 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= 0.431356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424487 11.550867 2 0.427126 11.622687 3 0.431356 11.737789 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.548235614403850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0502 % Double Excitation Contribution (+/-): 0.9132 % / 2.0366 % ||T1||/||T2|| : 5.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.957999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039528 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041383 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034560 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5639 % Double Excitation Contribution (+/-): 0.6983 % / 1.7378 % ||T1||/||T2|| : 6.3285 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 | 96 | | 0.529854 | | 2 3 | 2 1 | 97 | | -0.378455 | | 3 2 | 1 1 | 65 | | 0.529854 | | 3 2 | 2 1 | 66 | | -0.378455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.006245 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.006630 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006791 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007307 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008053 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016346 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014411 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020930 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018337 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014539 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012554 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009395 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007102 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009015 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014520 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010257 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012788 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014891 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018075 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013748 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015702 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010039 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011899 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008586 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010113 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006594 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007687 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010938 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009374 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014685 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012066 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010745 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008715 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.006445 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017910 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019433 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016939 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018794 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007324 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007813 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008875 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007355 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008300 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007102 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014520 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012788 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018075 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015702 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011899 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010113 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007687 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007088 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007694 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007742 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008505 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011514 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012749 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010924 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012277 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008715 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006445 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010704 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011344 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006431 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006849 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011483 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012307 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017910 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019433 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016939 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018794 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007324 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007813 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008875 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009437 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007988 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008598 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012733 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008521 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010059 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007424 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009036 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007013 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006791 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007307 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008053 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016346 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014411 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020930 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018337 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014539 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012554 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009395 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009015 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009437 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007988 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012733 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010059 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009036 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007355 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008300 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.007088 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007694 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007742 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008505 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011514 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012749 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010924 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.012277 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010704 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011344 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006431 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006849 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011483 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012307 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007013 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010938 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009374 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014685 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012066 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010745 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010257 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014891 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008598 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013748 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008521 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010039 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007424 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006594 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.006243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4630 % Double Excitation Contribution (+/-): 0.7322 % / 1.8048 % ||T1||/||T2|| : 6.1981 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 | 96 | | 0.553950 | | 2 3 | 2 1 | 97 | | -0.371375 | | 3 2 | 1 1 | 65 | | -0.553950 | | 3 2 | 2 1 | 66 | | 0.371375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007121 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007648 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008970 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017534 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015292 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022107 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019290 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015275 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013167 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.009847 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006390 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.007502 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009802 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.015304 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011043 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013466 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015951 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018963 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014693 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016458 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010700 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012420 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009140 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010554 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.007037 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.008014 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011677 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009655 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014865 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012038 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010721 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008633 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | 0.006373 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.018963 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020401 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.017793 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.019693 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007676 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008192 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009292 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007680 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008680 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007502 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015304 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013466 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018963 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016458 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012420 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010554 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.008014 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007164 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007637 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007872 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008442 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011561 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012589 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010781 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012070 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008633 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006373 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011374 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011931 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.006822 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007206 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.012235 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.012939 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.018963 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.020401 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.017793 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019693 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007676 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008192 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009292 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009475 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007936 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008901 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012664 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008738 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009877 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007689 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008885 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006848 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007121 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008970 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017534 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015292 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022107 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019290 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015275 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013167 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009847 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009802 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009475 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007936 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012664 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009877 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008885 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007680 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008680 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007164 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007637 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.007872 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.008442 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011561 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.012589 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010781 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012070 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011374 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011931 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006822 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007206 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.012235 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012939 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006390 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006848 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011677 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009655 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014865 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012038 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010721 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011043 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015951 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008901 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014693 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008738 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010700 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007689 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.007037 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.006371 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= 0.427126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424496 11.551124 2 0.427129 11.622778 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.552462164630882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0545 % Double Excitation Contribution (+/-): 0.9117 % / 2.0337 % ||T1||/||T2|| : 5.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.958000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039482 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041355 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034529 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5673 % Double Excitation Contribution (+/-): 0.6972 % / 1.7356 % ||T1||/||T2|| : 6.3329 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 | 96 | | 0.529883 | | 2 3 | 2 1 | 97 | | -0.378460 | | 3 2 | 1 1 | 65 | | 0.529883 | | 3 2 | 2 1 | 66 | | -0.378460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.006621 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006788 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007305 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008043 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016330 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014398 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020914 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018329 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014534 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012553 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009394 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007091 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009002 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014503 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010244 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012774 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014877 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018061 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013738 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015693 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010034 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011893 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008584 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010111 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006593 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007685 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010929 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009367 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014677 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012062 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010742 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008714 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.006445 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017885 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019408 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016925 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018780 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007321 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007810 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008872 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007353 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008298 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007091 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014503 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012774 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018061 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015693 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011893 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010111 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007685 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007078 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007683 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007732 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008494 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011502 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012735 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010917 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012269 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008714 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006445 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010684 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011324 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006421 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006839 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011464 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012287 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017885 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019408 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016925 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018780 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007321 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007810 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008872 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009428 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007982 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008591 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012724 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008516 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010054 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007421 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009033 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007012 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006788 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007305 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008043 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016330 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014398 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020914 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018329 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014534 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012553 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009394 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009002 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009428 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007982 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012724 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010054 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009033 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007353 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008298 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.007078 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007683 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007732 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008494 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011502 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012735 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010917 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.012269 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010684 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011324 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006421 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006839 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011464 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012287 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007012 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010929 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009367 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014677 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012062 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010742 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010244 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014877 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008591 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013738 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008516 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010034 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007421 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006593 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.006239 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424494 11.551068 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.555097457133442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0573 % Double Excitation Contribution (+/-): 0.9108 % / 2.0319 % ||T1||/||T2|| : 5.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.958014 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039451 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041337 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034508 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034308 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.5940637576 Total MP2 energy: -106.9675957515 Total CC2 energy: -106.9710879538 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2123443 | 5.77818 | 46604.182 | 92.75 | | ^1A1 | 2 | 0.2911737 | 7.92324 | 63905.240 | 92.58 | | ^1A1 | 3 | 0.3201829 | 8.71262 | 70272.033 | 92.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2104595 | 5.72689 | 46190.525 | 97.54 | | ^3A1 | 2 | 0.2889195 | 7.86190 | 63410.504 | 97.26 | | ^3A1 | 3 | 0.3194558 | 8.69284 | 70112.449 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2852746 | 7.76272 | 62610.531 | 92.72 | | ^1B1 | 2 | 0.3312506 | 9.01379 | 72701.110 | 93.31 | | ^1B1 | 3 | 0.3535248 | 9.61990 | 77589.717 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2842910 | 7.73595 | 62394.659 | 97.27 | | ^3B1 | 2 | 0.3291607 | 8.95692 | 72242.427 | 97.73 | | ^3B1 | 3 | 0.3526406 | 9.59584 | 77395.673 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2852746 | 7.76272 | 62610.531 | 92.72 | | ^1B2 | 2 | 0.3312506 | 9.01379 | 72701.110 | 93.31 | | ^1B2 | 3 | 0.3535248 | 9.61990 | 77589.717 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2842910 | 7.73595 | 62394.659 | 97.27 | | ^3B2 | 2 | 0.3291607 | 8.95692 | 72242.427 | 97.73 | | ^3B2 | 3 | 0.3526406 | 9.59584 | 77395.673 | 97.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3881519 | 10.56215 | 85189.492 | 92.70 | | ^1A2 | 2 | 0.4019256 | 10.93695 | 88212.468 | 93.21 | | ^1A2 | 3 | 0.4031967 | 10.97154 | 88491.453 | 93.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3884595 | 10.57052 | 85257.013 | 97.15 | | ^3A2 | 2 | 0.4000122 | 10.88489 | 87792.537 | 97.54 | | ^3A2 | 3 | 0.4029649 | 10.96523 | 88440.578 | 97.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7587436736 2 ^1A1 -106.6799142519 3 ^1A1 -106.6509050100 1 ^3A1 -106.7606284362 2 ^3A1 -106.6821684350 3 ^3A1 -106.6516321276 1 ^1B1 -106.6858133818 2 ^1B1 -106.6398373219 3 ^1B1 -106.6175631869 1 ^3B1 -106.6867969683 2 ^3B1 -106.6419272320 3 ^3B1 -106.6184473171 1 ^1B2 -106.6858133818 2 ^1B2 -106.6398373219 3 ^1B2 -106.6175631869 1 ^3B2 -106.6867969683 2 ^3B2 -106.6419272320 3 ^3B2 -106.6184473171 1 ^1A2 -106.5829360628 2 ^1A2 -106.5691623734 3 ^1A2 -106.5678912235 1 ^3A2 -106.5826284169 2 ^3A2 -106.5710757175 3 ^3A2 -106.5681230249 Total SCF energy: -106.5940637576 Total RSTAR energy: -106.9710879538 Total CCSD energy: -106.9697487634 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2467345 | 6.71399 | 54151.964 | 95.55 | | ^1A1 | 2 | 0.3295299 | 8.96696 | 72323.450 | 95.60 | | ^1A1 | 3 | 0.3647122 | 9.92432 | 80045.066 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2398757 | 6.52735 | 52646.628 | 98.53 | | ^3A1 | 2 | 0.3243709 | 8.82658 | 71191.178 | 98.51 | | ^3A1 | 3 | 0.3635404 | 9.89244 | 79787.895 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3208761 | 8.73148 | 70424.164 | 95.69 | | ^1B1 | 2 | 0.3571776 | 9.71930 | 78391.418 | 95.59 | | ^1B1 | 3 | 0.3935175 | 10.70816 | 86367.115 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3187360 | 8.67325 | 69954.463 | 98.52 | | ^3B1 | 2 | 0.3521402 | 9.58222 | 77285.841 | 98.62 | | ^3B1 | 3 | 0.3920996 | 10.66957 | 86055.922 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3208761 | 8.73148 | 70424.164 | 95.69 | | ^1B2 | 2 | 0.3571776 | 9.71930 | 78391.418 | 95.59 | | ^1B2 | 3 | 0.3935175 | 10.70816 | 86367.115 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3187360 | 8.67325 | 69954.463 | 98.52 | | ^3B2 | 2 | 0.3521402 | 9.58222 | 77285.841 | 98.62 | | ^3B2 | 3 | 0.3920996 | 10.66957 | 86055.922 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4262072 | 11.59769 | 93541.657 | 95.66 | | ^1A2 | 2 | 0.4304118 | 11.71210 | 94464.463 | 95.73 | | ^1A2 | 3 | 0.4319002 | 11.75260 | 94791.141 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4262364 | 11.59848 | 93548.080 | 98.50 | | ^3A2 | 2 | 0.4268217 | 11.61441 | 93676.525 | 98.60 | | ^3A2 | 3 | 0.4314289 | 11.73978 | 94687.701 | 98.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7230142594 2 ^1A1 -106.6402188746 3 ^1A1 -106.6050366051 1 ^3A1 -106.7298730725 2 ^3A1 -106.6453778855 3 ^3A1 -106.6062083626 1 ^1B1 -106.6488726612 2 ^1B1 -106.6125711804 3 ^1B1 -106.5762312273 1 ^3B1 -106.6510127756 2 ^3B1 -106.6176085560 3 ^3B1 -106.5776491264 1 ^1B2 -106.6488726612 2 ^1B2 -106.6125711804 3 ^1B2 -106.5762312273 1 ^3B2 -106.6510127756 2 ^3B2 -106.6176085560 3 ^3B2 -106.5776491264 1 ^1A2 -106.5435416121 2 ^1A2 -106.5393369977 3 ^1A2 -106.5378485435 1 ^3A2 -106.5435123465 2 ^3A2 -106.5429271078 3 ^3A2 -106.5383198491 Total SCF energy: -106.5940637576 Total RSTAR energy: -106.9697487634 Total CC3 energy: -106.9795914211 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2441135 | 6.64266 | 53576.709 | 92.14 | | ^1A1 | 2 | 0.3274848 | 8.91132 | 71874.615 | 92.24 | | ^1A1 | 3 | 0.3627957 | 9.87217 | 79624.458 | 92.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2392999 | 6.51168 | 52520.252 | 97.40 | | ^3A1 | 2 | 0.3234870 | 8.80253 | 70997.187 | 97.26 | | ^3A1 | 3 | 0.3618013 | 9.84512 | 79406.216 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3195006 | 8.69405 | 70122.272 | 92.48 | | ^1B1 | 2 | 0.3564140 | 9.69852 | 78223.830 | 92.73 | | ^1B1 | 3 | 0.3917647 | 10.66046 | 85982.423 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3177473 | 8.64634 | 69737.467 | 97.32 | | ^3B1 | 2 | 0.3526248 | 9.59541 | 77392.199 | 97.61 | | ^3B1 | 3 | 0.3905515 | 10.62745 | 85716.140 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3195006 | 8.69405 | 70122.272 | 92.48 | | ^1B2 | 2 | 0.3564140 | 9.69852 | 78223.830 | 92.73 | | ^1B2 | 3 | 0.3917647 | 10.66046 | 85982.423 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3177473 | 8.64634 | 69737.467 | 97.32 | | ^3B2 | 2 | 0.3526248 | 9.59541 | 77392.199 | 97.61 | | ^3B2 | 3 | 0.3905515 | 10.62745 | 85716.140 | 97.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4243049 | 11.54592 | 93124.154 | 92.25 | | ^1A2 | 2 | 0.4301898 | 11.70606 | 94415.753 | 92.94 | | ^1A2 | 3 | 0.4317163 | 11.74760 | 94750.777 | 93.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4244940 | 11.55107 | 93165.655 | 97.06 | | ^3A2 | 2 | 0.4271293 | 11.62278 | 93744.035 | 97.57 | | ^3A2 | 3 | 0.4313558 | 11.73779 | 94671.656 | 97.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7354779708 2 ^1A1 -106.6521065739 3 ^1A1 -106.6167956924 1 ^3A1 -106.7402915445 2 ^3A1 -106.6561044336 3 ^3A1 -106.6177900761 1 ^1B1 -106.6600908399 2 ^1B1 -106.6231774215 3 ^1B1 -106.5878266726 1 ^3B1 -106.6618441383 2 ^3B1 -106.6269666126 3 ^3B1 -106.5890399456 1 ^1B2 -106.6600908399 2 ^1B2 -106.6231774215 3 ^1B2 -106.5878266726 1 ^3B2 -106.6618441383 2 ^3B2 -106.6269666126 3 ^3B2 -106.5890399456 1 ^1A2 -106.5552865506 2 ^1A2 -106.5494015944 3 ^1A2 -106.5478751136 1 ^3A2 -106.5550974571 2 ^3A2 -106.5524621646 3 ^3A2 -106.5482356144 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 87190.291 21970.250 Date and time (Linux) : Thu Jan 23 04:22:47 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 13 minutes 19 seconds Total wall time used in DALTON: 6 hours 6 minutes 13 seconds Date and time (Linux) : Thu Jan 23 04:22:47 2020 Host name : cribbar001