************************************************************************ *************** 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 15:15:08 2020 Host name : nazare081.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.68583884 Isotope 1 6 : 0.00000000 0.00000000 -0.91416116 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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: O C 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.915031 0.000000 1.000000 0.000000 IC 4.915031 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 102823.16 MHz ( 3.429811 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O 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 0.00174375 0.00443216 0.01478409 Time used in DERHAM is 0.21 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 6.70 seconds Total CPU time used in HERMIT: 7.23 seconds Total wall time used in HERMIT: 1.82 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 -20.694945 -11.381309 -1.685329 -0.783329 -0.390735 -0.069253 Huckel EWMO eigenvalues for symmetry : 2 -0.784347 -0.238753 Huckel EWMO eigenvalues for symmetry : 3 -0.784347 -0.238753 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:15:10 2020 Host name : nazare081.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 1.25 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -111.846551372 4.33D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.991361 @ MULPOP C -0.14; O 0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.413048351 1.18D+00 -5.66D-01 5 1 1 0 Virial theorem: -V/T = 1.961072 @ MULPOP C 0.01; O -0.01; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.452461722 2.24D-01 -3.94D-02 5 1 1 0 Virial theorem: -V/T = 1.974961 @ MULPOP C -0.14; O 0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.455570285 9.17D-02 -3.11D-03 5 1 1 0 Virial theorem: -V/T = 1.973521 @ MULPOP C -0.13; O 0.13; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.455988189 1.91D-02 -4.18D-04 5 1 1 0 Virial theorem: -V/T = 1.974192 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 6 -112.456017390 2.39D-03 -2.92D-05 5 1 1 0 Virial theorem: -V/T = 1.974144 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 7 -112.456018112 2.94D-04 -7.22D-07 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 8 -112.456018123 4.85D-05 -1.11D-08 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 9 -112.456018123 6.36D-06 -2.95D-10 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 10 -112.456018123 1.06D-06 -3.58D-12 5 1 1 0 Virial theorem: -V/T = 1.974154 @ MULPOP C -0.17; O 0.17; ----------------------------------------------------------------------------- @ 11 -112.456018123 3.30D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.456018123398 3.30D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63794350 -11.24196316 -1.70879791 -0.82333107 -0.51034490 0.19518058 0.23793755 0.39535674 0.56973155 0.71888900 0.76966221 0.84949008 1.14591707 1.34768743 1.52010552 1.76208628 1.83197830 1.92640099 2.14662869 2.20810594 2.46525251 2.61210254 3.52601223 3.77889877 3.89594271 2 B1 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764 0.98535137 1.60823339 1.88642638 2.03108806 2.25784291 2.32127131 3.10433217 3.54025449 4.00637986 4.33173040 5.19427150 5.36108479 5.55534927 6.21652355 6.43398714 6.89729010 3 B2 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764 0.98535137 1.60823339 1.88642638 2.03108806 2.25784291 2.32127131 3.10433217 3.54025449 4.00637986 4.33173040 5.19427150 5.36108479 5.55534927 6.21652355 6.43398714 6.89729010 4 A2 0.56973155 1.34768743 1.76208628 2.20810594 3.77889877 4.06452594 4.33386356 5.08730425 5.92698936 7.26837033 7.52579817 9.31724500 11.19394831 11.92623936 12.91161447 22.15666595 E(LUMO) : 0.18881075 au (symmetry 2) - E(HOMO) : -0.51034490 au (symmetry 1) ------------------------------------------ gap : 0.69915565 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.997 1.096 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.456018123398 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -142.456018123398 @ Final gradient norm: 0.000000330034 Date and time (Linux) : Wed Jan 22 15:15:11 2020 Host name : nazare081.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0009 1.0040 -0.0235 -0.0045 -0.0043 0.0028 0.0000 2 C :s 0.0023 0.0308 0.6386 0.4285 0.5906 -0.1251 -0.2963 3 C :s -0.0022 0.0004 -0.0197 -0.0014 -0.0383 -0.6118 -1.3802 4 C :s -0.0038 -0.0154 -0.2045 -0.0402 0.1259 3.7548 -5.0701 5 C :s -0.0009 -0.0102 -0.1618 -0.1518 0.2857 5.4445 3.8719 6 C :pz 0.0014 0.0287 0.5964 0.4170 -0.7367 0.0869 0.2290 7 C :pz -0.0032 -0.0194 -0.0514 -0.0143 0.0124 -0.0372 0.4820 8 C :pz 0.0026 -0.0001 -0.2280 -0.1224 0.1850 3.1516 -4.7196 9 C :pz -0.0003 -0.0070 -0.1444 -0.1171 0.0999 1.8944 -2.0529 10 C :dxx -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314 11 C :dyy -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314 12 C :dzz 0.0003 0.0010 0.0208 0.0149 -0.0077 0.0392 0.0392 13 C :dxx 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135 14 C :dyy 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135 15 C :dzz -0.0021 -0.0094 -0.0214 -0.0154 0.0045 -0.1288 -0.6348 16 C :dxx 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447 17 C :dyy 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447 18 C :dzz 0.0004 0.0015 0.0035 0.0047 -0.0070 0.1352 -2.1066 19 C :fxxz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034 20 C :fyyz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034 21 C :fzzz 0.0000 0.0005 0.0040 0.0019 -0.0015 -0.0093 -0.0197 22 C :fxxz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774 23 C :fyyz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774 24 C :fzzz -0.0006 -0.0024 0.0029 0.0024 -0.0060 -0.1137 0.1514 26 C :g500 -0.0001 -0.0008 -0.0016 -0.0011 0.0018 0.0070 0.0195 27 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323 29 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323 30 C :g500 0.0002 0.0006 0.0039 0.0030 -0.0015 0.0127 0.0101 31 O :s 1.0021 -0.0019 -0.0122 0.0029 -0.0016 -0.0387 0.0231 32 O :s 0.0128 0.0107 0.8500 -0.3950 -0.1907 -0.3421 0.1780 33 O :s 0.0005 -0.0039 -0.0124 -0.0140 0.0151 0.4643 -0.0411 34 O :s 0.0017 0.0140 -0.1216 -0.1341 0.0228 -0.5951 0.7510 35 O :s -0.0066 -0.0102 -0.1578 -0.1213 -0.1211 -8.7905 9.4688 36 O :pz -0.0096 -0.0098 -0.3997 -0.9009 0.1859 -0.1484 0.0033 37 O :pz 0.0046 0.0011 0.0045 -0.0129 0.0100 -0.1976 0.0422 38 O :pz -0.0017 0.0040 0.1726 0.2428 -0.1000 1.5419 -1.1084 39 O :pz 0.0026 0.0036 0.0872 0.0888 -0.0063 1.2621 -1.9316 40 O :dxx -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065 41 O :dyy -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065 42 O :dzz -0.0004 -0.0003 0.0055 0.0012 -0.0021 0.0088 -0.0123 43 O :dxx -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120 44 O :dyy -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120 45 O :dzz 0.0006 0.0033 0.0072 0.0103 -0.0043 0.0454 0.0660 46 O :dxx 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718 47 O :dyy 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718 48 O :dzz 0.0009 0.0003 0.0011 -0.0221 0.0119 0.2655 -0.2089 52 O :fxxz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589 53 O :fyyz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589 54 O :fzzz 0.0003 -0.0010 -0.0098 -0.0153 0.0081 -0.0876 0.0787 56 O :g500 -0.0002 0.0001 0.0008 -0.0003 0.0000 0.0123 -0.0034 Orbital 8 9 10 11 12 13 14 1 C :s -0.0027 0.0000 -0.0077 -0.0038 -0.0163 -0.0239 0.0000 2 C :s -0.1029 0.0000 -0.1126 -0.0818 -0.6293 -0.0952 0.0000 3 C :s -1.3551 -0.0000 1.6015 -0.0976 3.4012 -0.7008 -0.0000 4 C :s -13.0370 -0.0000 -4.8301 -2.2374 7.2103 -25.9570 -0.0000 5 C :s 1.2678 -0.0000 -5.6911 -1.5668 -5.6602 -1.1349 -0.0000 6 C :pz -0.0348 -0.0000 0.0744 -0.1268 0.5053 0.6451 0.0000 7 C :pz 0.7363 -0.0000 -0.4366 1.5571 -1.7662 3.2935 -0.0000 8 C :pz -12.5796 -0.0000 -2.0409 -2.8373 12.7224 -33.1369 -0.0000 9 C :pz 0.3356 -0.0000 -2.6754 -0.7600 1.4498 -1.0633 -0.0000 10 C :dxx -0.0103 -0.2019 0.0132 -0.0200 -0.0651 -0.0518 -0.0881 11 C :dyy -0.0103 0.2019 0.0132 -0.0200 -0.0651 -0.0518 0.0881 12 C :dzz -0.0083 0.0000 -0.0932 0.0379 -0.1293 0.0612 0.0000 13 C :dxx 0.0928 1.0419 0.2127 -0.0061 0.7051 0.4230 0.4835 14 C :dyy 0.0928 -1.0419 0.2127 -0.0061 0.7051 0.4230 -0.4835 15 C :dzz -0.7628 -0.0000 0.1881 0.3336 1.7423 -1.6975 -0.0000 16 C :dxx -0.9965 -0.6539 1.0401 -1.2568 2.6836 -1.1154 -0.4512 17 C :dyy -0.9965 0.6539 1.0401 -1.2568 2.6836 -1.1154 0.4512 18 C :dzz -2.2090 -0.0000 -0.9900 0.3394 4.6615 -4.7182 -0.0000 19 C :fxxz 0.0499 0.0013 0.0068 -0.0080 -0.0135 0.1065 -0.0158 20 C :fyyz 0.0499 -0.0013 0.0068 -0.0080 -0.0135 0.1065 0.0158 21 C :fzzz 0.0112 -0.0000 -0.0163 0.0354 0.0495 0.0149 -0.0000 22 C :fxxz 0.7705 -0.0272 0.0214 0.4005 -0.8191 2.2012 -0.0671 23 C :fyyz 0.7705 0.0272 0.0214 0.4005 -0.8191 2.2012 0.0671 24 C :fzzz 0.6503 -0.0000 -0.2437 0.5887 -0.5146 1.7578 -0.0000 25 C :g500 -0.0086 -0.0970 0.0090 -0.0048 -0.0153 -0.0209 -0.0450 26 C :g500 -0.0172 -0.0000 0.0179 -0.0096 -0.0305 -0.0419 -0.0000 27 C :g500 0.0174 -0.0999 -0.0080 -0.0357 -0.0851 0.0544 -0.0717 28 C :g500 -0.0086 0.0970 0.0090 -0.0048 -0.0153 -0.0209 0.0450 29 C :g500 0.0174 0.0999 -0.0080 -0.0357 -0.0851 0.0544 0.0717 30 C :g500 0.0168 0.0000 -0.0360 -0.0050 -0.0373 0.0406 0.0000 31 O :s -0.0118 -0.0000 0.0639 0.1154 -0.0273 0.0088 0.0000 32 O :s -0.0249 0.0000 -0.1015 0.2323 -0.0514 0.0308 0.0000 33 O :s 0.1212 0.0000 -0.5412 -1.9153 -0.2871 0.3229 -0.0000 34 O :s 3.4488 0.0000 1.4448 -5.6276 -1.8517 8.1453 0.0000 35 O :s 13.6398 0.0000 11.2312 18.3572 -18.0865 29.6260 0.0000 36 O :pz 0.2183 0.0000 -0.0279 -0.1452 0.0087 -0.4795 0.0000 37 O :pz 0.2731 0.0000 0.4159 -0.3028 -0.0242 0.6224 0.0000 38 O :pz -3.6779 -0.0000 -2.8239 2.2241 2.0955 -7.8847 -0.0000 39 O :pz -5.7495 -0.0000 0.6147 -4.0704 3.4350 -6.6150 -0.0000 40 O :dxx 0.0023 -0.0026 -0.0249 -0.0482 0.0050 -0.0077 0.0396 41 O :dyy 0.0023 0.0026 -0.0249 -0.0482 0.0050 -0.0077 -0.0396 42 O :dzz 0.0088 0.0000 -0.0301 -0.0419 0.0263 0.0051 -0.0000 43 O :dxx 0.0140 -0.0078 -0.0448 -0.1211 0.0068 0.0020 -0.1072 44 O :dyy 0.0140 0.0078 -0.0448 -0.1211 0.0068 0.0020 0.1072 45 O :dzz 0.0485 0.0000 0.0229 -0.3023 -0.2130 0.2162 -0.0000 46 O :dxx 0.1204 0.0018 -0.5125 -2.0639 0.0813 0.3233 0.6942 47 O :dyy 0.1204 -0.0018 -0.5125 -2.0639 0.0813 0.3233 -0.6942 48 O :dzz 0.7726 0.0000 -0.8100 -1.8943 0.3572 0.9661 0.0000 49 O :fxxz 0.0032 0.0013 0.0132 -0.0074 -0.0018 0.0135 0.0008 50 O :fyyz 0.0032 -0.0013 0.0132 -0.0074 -0.0018 0.0135 -0.0008 52 O :fxxz 0.1816 -0.0055 0.2298 -0.1829 -0.0956 0.3997 -0.0671 53 O :fyyz 0.1816 0.0055 0.2298 -0.1829 -0.0956 0.3997 0.0671 54 O :fzzz 0.1206 0.0000 0.2585 -0.1664 -0.1786 0.3860 0.0000 55 O :g500 -0.0014 -0.0002 -0.0078 -0.0189 -0.0002 -0.0031 0.0071 56 O :g500 -0.0027 0.0000 -0.0156 -0.0378 -0.0005 -0.0063 -0.0000 57 O :g500 0.0050 -0.0011 -0.0194 -0.0272 0.0052 0.0011 0.0173 58 O :g500 -0.0014 0.0002 -0.0078 -0.0189 -0.0002 -0.0031 -0.0071 59 O :g500 0.0050 0.0011 -0.0194 -0.0272 0.0052 0.0011 -0.0173 60 O :g500 0.0105 0.0000 -0.0078 -0.0155 0.0201 0.0062 0.0000 Orbital 15 1 C :s -0.0585 2 C :s -0.5367 3 C :s 5.1711 4 C :s -6.4181 5 C :s -1.3374 6 C :pz -0.6894 7 C :pz 1.9817 8 C :pz -7.5588 9 C :pz -1.0201 10 C :dxx -0.0115 11 C :dyy -0.0115 12 C :dzz 0.1631 13 C :dxx 0.3875 14 C :dyy 0.3875 15 C :dzz -0.7065 16 C :dxx 0.7154 17 C :dyy 0.7154 18 C :dzz -2.1172 21 C :fzzz -0.0821 22 C :fxxz 0.4119 23 C :fyyz 0.4119 24 C :fzzz -0.1755 27 C :g500 0.0909 29 C :g500 0.0909 30 C :g500 0.0280 32 O :s 0.2742 33 O :s 1.4654 34 O :s 3.3286 35 O :s 2.4915 36 O :pz -0.2123 37 O :pz 0.2323 38 O :pz -0.8062 39 O :pz 2.0698 40 O :dxx 0.0258 41 O :dyy 0.0258 42 O :dzz -0.0567 43 O :dxx 0.0659 44 O :dyy 0.0659 45 O :dzz 0.4164 46 O :dxx 1.4133 47 O :dyy 1.4133 48 O :dzz -1.3891 49 O :fxxz 0.0140 50 O :fyyz 0.0140 52 O :fxxz 0.1201 53 O :fyyz 0.1201 54 O :fzzz 0.4296 55 O :g500 0.0148 56 O :g500 0.0296 58 O :g500 0.0148 60 O :g500 -0.0406 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383 2 C :px -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574 3 C :px -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914 4 C :px -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341 5 C :dxz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338 6 C :dxz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936 7 C :dxz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756 8 C :fxxx -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 9 C :fxyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 10 C :fxzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396 11 C :fxxx -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 12 C :fxyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 13 C :fxzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207 14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411 17 O :px 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437 18 O :px -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287 19 O :px -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340 20 O :px -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291 21 O :dxz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773 22 O :dxz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805 23 O :dxz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004 24 O :fxxx 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 25 O :fxyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 26 O :fxzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222 27 O :fxxx -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 28 O :fxyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 29 O :fxzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573 30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630 Orbital 8 9 10 11 1 C :px 0.0000 0.3192 0.2043 0.9105 2 C :px 0.0000 -0.4224 -1.2355 -2.6221 3 C :px -0.0000 -0.7172 1.5282 12.3778 4 C :px -0.0000 -0.3274 0.1788 -1.0143 5 C :dxz -0.0000 -0.6714 0.0328 0.3104 6 C :dxz 0.0000 3.4800 -1.2402 -1.7941 7 C :dxz 0.0000 -2.0430 0.1597 0.6349 8 C :fxxx 0.0234 -0.0114 0.0126 -0.0969 9 C :fxyy -0.0702 -0.0114 0.0126 -0.0969 10 C :fxzz 0.0000 -0.0895 -0.1695 -0.1004 11 C :fxxx -0.2153 -0.0900 -0.5570 -1.7067 12 C :fxyy 0.6460 -0.0900 -0.5570 -1.7067 13 C :fxzz 0.0000 -0.8632 0.3270 -1.7495 14 C :g500 -0.0042 -0.3068 0.0682 0.1485 15 C :g500 0.0127 -0.3068 0.0682 0.1485 16 C :g500 -0.0000 -0.4251 0.0721 0.1440 17 O :px -0.0000 -0.5649 -0.1927 0.0717 18 O :px 0.0000 -2.7881 -3.1212 0.7710 19 O :px -0.0000 12.4328 11.1131 -2.4299 20 O :px 0.0000 0.4205 -0.8039 -0.5415 21 O :dxz 0.0000 -0.0295 -0.0443 0.0172 22 O :dxz -0.0000 -0.1083 0.0979 -0.1177 23 O :dxz 0.0000 -0.5446 -1.4449 0.2117 24 O :fxxx -0.0004 -0.0473 -0.0464 0.0095 25 O :fxyy 0.0012 -0.0473 -0.0464 0.0095 26 O :fxzz 0.0000 -0.0298 -0.0244 0.0218 27 O :fxxx -0.0014 -1.2400 -1.3018 0.3160 28 O :fxyy 0.0042 -1.2400 -1.3018 0.3160 29 O :fxzz 0.0000 -1.2154 -1.1147 0.3479 30 O :g500 -0.0017 -0.0302 0.0013 0.0088 31 O :g500 0.0052 -0.0302 0.0013 0.0088 32 O :g500 0.0000 -0.0233 -0.0435 0.0047 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383 2 C :py -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574 3 C :py -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914 4 C :py -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341 5 C :dyz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338 6 C :dyz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936 7 C :dyz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756 8 C :fxxy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 9 C :fyyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311 10 C :fyzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396 11 C :fxxy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 12 C :fyyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793 13 C :fyzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207 14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837 16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411 17 O :py 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437 18 O :py -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287 19 O :py -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340 20 O :py -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291 21 O :dyz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773 22 O :dyz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805 23 O :dyz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004 24 O :fxxy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 25 O :fyyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168 26 O :fyzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222 27 O :fxxy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 28 O :fyyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599 29 O :fyzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573 30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229 32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630 Orbital 8 9 10 11 1 C :py 0.0000 0.3192 0.2043 0.9105 2 C :py -0.0000 -0.4224 -1.2355 -2.6221 3 C :py -0.0000 -0.7172 1.5282 12.3778 4 C :py -0.0000 -0.3274 0.1788 -1.0143 5 C :dyz 0.0000 -0.6714 0.0328 0.3104 6 C :dyz -0.0000 3.4800 -1.2402 -1.7941 7 C :dyz -0.0000 -2.0430 0.1597 0.6349 8 C :fxxy -0.0702 -0.0114 0.0126 -0.0969 9 C :fyyy 0.0234 -0.0114 0.0126 -0.0969 10 C :fyzz 0.0000 -0.0895 -0.1695 -0.1004 11 C :fxxy 0.6460 -0.0900 -0.5570 -1.7067 12 C :fyyy -0.2153 -0.0900 -0.5570 -1.7067 13 C :fyzz -0.0000 -0.8632 0.3270 -1.7495 14 C :g500 0.0127 -0.3068 0.0682 0.1485 15 C :g500 -0.0042 -0.3068 0.0682 0.1485 16 C :g500 0.0000 -0.4251 0.0721 0.1440 17 O :py -0.0000 -0.5649 -0.1927 0.0717 18 O :py -0.0000 -2.7881 -3.1212 0.7710 19 O :py 0.0000 12.4328 11.1131 -2.4299 20 O :py 0.0000 0.4205 -0.8039 -0.5415 21 O :dyz -0.0000 -0.0295 -0.0443 0.0172 22 O :dyz 0.0000 -0.1083 0.0979 -0.1177 23 O :dyz -0.0000 -0.5446 -1.4449 0.2117 24 O :fxxy 0.0012 -0.0473 -0.0464 0.0095 25 O :fyyy -0.0004 -0.0473 -0.0464 0.0095 26 O :fyzz 0.0000 -0.0298 -0.0244 0.0218 27 O :fxxy 0.0042 -1.2400 -1.3018 0.3160 28 O :fyyy -0.0014 -1.2400 -1.3018 0.3160 29 O :fyzz 0.0000 -1.2154 -1.1147 0.3479 30 O :g500 0.0052 -0.0302 0.0013 0.0088 31 O :g500 -0.0017 -0.0302 0.0013 0.0088 32 O :g500 -0.0000 -0.0233 -0.0435 0.0047 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4037 -0.1762 -1.1580 0.2708 -2.5075 1.0088 -0.1218 2 C :dxy -2.0838 0.9671 6.9730 -2.0057 11.4943 -5.1187 -0.8224 3 C :dxy 1.3079 -0.9025 -1.0126 -0.4571 -1.0790 -0.0159 -0.2906 4 C :fxyz -0.0026 -0.0315 0.0363 0.0180 -0.0769 -0.2433 -0.0682 5 C :fxyz 0.0544 -0.1342 -0.0993 -1.8744 0.1087 -0.4963 -1.2607 6 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550 7 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550 8 C :g500 0.1998 -0.1434 -0.5897 -0.0231 -1.2691 0.2466 -0.2231 9 O :dxy 0.0053 0.0791 -0.0193 0.0136 -0.0057 0.0098 0.0453 10 O :dxy 0.0156 -0.2143 0.1307 -0.0550 -0.3104 -0.8652 0.1043 11 O :dxy -0.0035 1.3884 -0.3994 1.8263 0.1712 1.4568 1.3797 12 O :fxyz -0.0027 0.0016 0.0003 0.0237 0.0137 0.0180 0.0916 13 O :fxyz 0.0110 -0.1342 -0.0143 -0.4417 -0.0683 -0.7863 -1.8132 14 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324 15 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324 16 O :g500 0.0021 0.0346 -0.0185 0.0512 -0.0100 0.0689 0.0807 Orbital 8 9 10 1 C :dxy -0.0000 -0.1437 -0.2946 2 C :dxy -0.0000 1.3856 5.4366 3 C :dxy -0.0000 0.2360 -0.1550 4 C :fxyz -0.0000 -0.3805 1.0901 5 C :fxyz 0.0000 1.2532 0.5810 6 C :g500 -0.2873 -0.1895 -0.6142 7 C :g500 0.2873 -0.1895 -0.6142 8 C :g500 0.0000 0.8298 0.1313 9 O :dxy 0.0000 -0.1078 -0.2122 10 O :dxy -0.0000 -0.0308 0.1207 11 O :dxy -0.0000 -1.0664 -0.8151 12 O :fxyz 0.0000 0.0604 -0.0763 13 O :fxyz 0.0000 0.7147 1.1847 14 O :g500 -0.0085 -0.0665 -0.1247 15 O :g500 0.0085 -0.0665 -0.1247 16 O :g500 0.0000 -0.2055 -0.1273 Total CPU time used in SIRIUS : 3.15 seconds Total wall time used in SIRIUS : 1.13 seconds Date and time (Linux) : Wed Jan 22 15:15:11 2020 Host name : nazare081.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6379 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2420 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -112.8024689834686001 Iter. 1: Coupled cluster CC2 energy : -112.8023992170789995 Iter. 2: Coupled cluster CC2 energy : -112.8045109693101153 Iter. 3: Coupled cluster CC2 energy : -112.8047920945482616 Iter. 4: Coupled cluster CC2 energy : -112.8047345226546980 Iter. 5: Coupled cluster CC2 energy : -112.8047341654308582 Iter. 6: Coupled cluster CC2 energy : -112.8047354503292468 Iter. 7: Coupled cluster CC2 energy : -112.8047354618818190 Iter. 8: Coupled cluster CC2 energy : -112.8047353997651783 Iter. 9: Coupled cluster CC2 energy : -112.8047354012263099 CC2 energy converged to within 0.10D-07 is -112.804735401226 Final 2-norm of the CC vector function: 3.96513606D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4560181234 Total MP2 energy: -112.8024689835 Total CC2 energy: -112.8047354012 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4544266751 12.3655788509 2 0.4978645404 13.5475832942 3 0.6391290362 17.3915857644 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.350308726145826 @@ 1 2 -112.306870860793353 @@ 1 3 -112.165606365003882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3969 % Double Excitation Contribution : 3.6031 % ||T1||/||T2|| : 5.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.969678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064357 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.071045 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.049462 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.066886 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.066886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3860 % Double Excitation Contribution : 2.6140 % ||T1||/||T2|| : 6.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.970604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.045520 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.085074 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.045654 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.043193 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.043193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0544 % Double Excitation Contribution : 3.9456 % ||T1||/||T2|| : 4.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.947424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055821 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.080005 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.055931 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.067498 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.067498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039727 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4239802302 11.5370889412 2 0.4609222155 12.5423314978 3 0.5788715095 15.7518950542 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.380755171032277 @@ 1 2 -112.343813185691076 @@ 1 3 -112.225863891690906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2664 % Double Excitation Contribution (+/-): 0.1899 % / 0.5437 % ||T1||/||T2|| : 11.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.829586 | | 1 1 | 2 3 | 112 | | 0.518088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.018819 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.021259 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.025689 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.025689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1733 % Double Excitation Contribution (+/-): 0.1839 % / 0.6427 % ||T1||/||T2|| : 10.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.510020 | | 1 1 | 2 3 | 112 | | 0.821908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040620 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.023416 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019399 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.018900 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019399 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.018900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2646 % Double Excitation Contribution (+/-): 0.2876 % / 0.4478 % ||T1||/||T2|| : 11.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.522008 | | 2 2 | 2 1 | 167 | | -0.386358 | | 2 2 | 3 1 | 168 | | 0.207422 | | 3 3 | 1 1 | 197 | | -0.522008 | | 3 3 | 2 1 | 198 | | -0.386358 | | 3 3 | 3 1 | 199 | | 0.207422 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.019890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017151 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4130533270 11.2397527808 2 0.5300292835 14.4228304759 3 0.6353164654 17.2878404340 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.391682074205434 @@ 2 2 -112.274706117725572 @@ 2 3 -112.169418935860847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4907 % Double Excitation Contribution : 3.5093 % ||T1||/||T2|| : 5.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.928758 | | 2 1 | 2 3 | 64 | | 0.265245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.059072 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074466 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.050200 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.046335 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.048402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1308 % Double Excitation Contribution : 2.8692 % ||T1||/||T2|| : 5.8183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.282688 | | 2 1 | 2 3 | 64 | | 0.917998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.044960 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.056549 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.055614 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.042568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1764 % Double Excitation Contribution : 4.8236 % ||T1||/||T2|| : 4.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.856984 | | 2 1 | 2 2 | 33 | | 0.384514 | | 2 1 | 3 2 | 34 | | -0.198452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.044584 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059939 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.053175 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.070876 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.046101 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.055163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043926 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3332157565 9.0672619738 2 0.4985639596 13.5666154590 3 0.5980026073 16.2724787059 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.471519644767966 @@ 2 2 -112.306171441584993 @@ 2 3 -112.206732793922072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4392 % Double Excitation Contribution (+/-): 0.1280 % / 0.4328 % ||T1||/||T2|| : 13.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.794174 | | 2 1 | 2 3 | 64 | | 0.545386 | | 2 1 | 3 3 | 65 | | -0.239968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015264 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020293 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.015382 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.017478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1439 % Double Excitation Contribution (+/-): 0.1939 % / 0.6623 % ||T1||/||T2|| : 10.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.575664 | | 2 1 | 2 3 | 64 | | 0.786130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022589 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.023598 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022333 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5655 % Double Excitation Contribution (+/-): 0.4294 % / 1.0051 % ||T1||/||T2|| : 8.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.794445 | | 2 1 | 2 2 | 33 | | -0.521711 | | 2 1 | 3 2 | 34 | | 0.235783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.026250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023954 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4130533270 11.2397527808 2 0.5300292835 14.4228304759 3 0.6353164654 17.2878404340 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.391682074205448 @@ 3 2 -112.274706117725728 @@ 3 3 -112.169418935860861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4907 % Double Excitation Contribution : 3.5093 % ||T1||/||T2|| : 5.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.928758 | | 3 1 | 2 3 | 64 | | 0.265245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.059072 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074466 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.050200 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.048402 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.046335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1308 % Double Excitation Contribution : 2.8692 % ||T1||/||T2|| : 5.8183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.282688 | | 3 1 | 2 3 | 64 | | 0.917998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.044960 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.056549 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.042568 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.055614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1764 % Double Excitation Contribution : 4.8236 % ||T1||/||T2|| : 4.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.856984 | | 3 1 | 2 2 | 33 | | 0.384514 | | 3 1 | 3 2 | 34 | | -0.198452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.044584 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070876 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.046101 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.055163 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.059939 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.053175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043926 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3332157565 9.0672619738 2 0.4985639596 13.5666154590 3 0.5980026073 16.2724787059 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.471519644767994 @@ 3 2 -112.306171441585107 @@ 3 3 -112.206732793922100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4392 % Double Excitation Contribution (+/-): 0.1280 % / 0.4328 % ||T1||/||T2|| : 13.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.794174 | | 3 1 | 2 3 | 64 | | 0.545386 | | 3 1 | 3 3 | 65 | | -0.239968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015264 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020293 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.015382 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.017478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1439 % Double Excitation Contribution (+/-): 0.1939 % / 0.6623 % ||T1||/||T2|| : 10.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.575664 | | 3 1 | 2 3 | 64 | | 0.786130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022589 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023598 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022333 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5655 % Double Excitation Contribution (+/-): 0.4294 % / 1.0051 % ||T1||/||T2|| : 8.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.794445 | | 3 1 | 2 2 | 33 | | -0.521711 | | 3 1 | 3 2 | 34 | | 0.235783 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.026250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6369956339 17.3335329337 2 0.6441562661 17.5283836486 3 0.7373791484 20.0651073154 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.167739767341359 @@ 4 2 -112.160579135107369 @@ 4 3 -112.067356252831516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1759 % Double Excitation Contribution : 2.8241 % ||T1||/||T2|| : 5.8660 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 | 80 | | -0.568992 | | 2 3 | 2 1 | 81 | | -0.357127 | | 3 2 | 1 1 | 49 | | 0.568992 | | 3 2 | 2 1 | 50 | | 0.357127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.007708 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.007708 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.008247 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.008247 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007381 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010197 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013921 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.007156 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010617 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.008015 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007381 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010197 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.013921 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.007156 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010617 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.008015 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007381 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.013921 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010617 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010197 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.007156 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.008015 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007381 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.013921 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010617 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010197 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.007156 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.008015 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.008412 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.017903 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.009752 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.007885 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010038 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.012106 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.012228 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.007060 | | 4 1 1 1 | 6 50 2 2 | 22 105 | 38358 | -0.007226 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.007063 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.007877 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.008412 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.017903 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009752 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.007885 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.010038 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.012106 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.012228 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.007885 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.015249 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013819 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.007900 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011602 | | 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007113 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.029570 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.027497 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.007309 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012455 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.014900 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.010959 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015726 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.007472 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.015249 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013819 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.007900 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011602 | | 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.007113 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.029570 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.008180 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.024845 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.008039 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009946 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.007885 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.029570 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.008180 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.024845 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.008039 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009946 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.012585 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.010959 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013090 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.006741 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.029570 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.027497 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.007309 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012455 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.007060 | | 4 2 1 2 | 3 4 2 1 | 19 169 | 45395 | 0.007226 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.007063 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.007877 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.012585 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.010959 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013090 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.006741 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.014900 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.010959 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015726 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.007472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.006722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7833 % Double Excitation Contribution : 3.2167 % ||T1||/||T2|| : 5.4852 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 | 80 | | 0.580946 | | 2 3 | 2 1 | 81 | | 0.342887 | | 3 2 | 1 1 | 49 | | 0.580946 | | 3 2 | 2 1 | 50 | | 0.342887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.009937 | | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.010399 | | 3 2 1 1 | 1 1 3 1 | 63 1 | 63 | -0.007731 | | 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.012853 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.011009 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.010399 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | 0.011009 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 5281 | 0.008195 | | 3 2 1 1 | 1 1 1 3 | 1 63 | 10169 | -0.007731 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.024498 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.020989 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010597 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.020989 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.015150 | | 3 2 1 1 | 3 2 3 3 | 65 64 | 10397 | 0.007229 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.010597 | | 3 2 1 1 | 2 3 3 3 | 64 65 | 10560 | 0.007229 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007489 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010363 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014116 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010592 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.007791 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.008516 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.008516 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.007489 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.014116 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.010592 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010363 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.007791 | | 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009745 | | 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.009402 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.008756 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.019027 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010122 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008066 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010345 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.012804 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.012701 | | 4 1 1 1 | 6 50 2 2 | 22 105 | 38358 | -0.007423 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.007686 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008756 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.019027 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.010122 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008066 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010345 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.012804 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.012701 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016006 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014446 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.008283 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.012102 | | 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007448 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035567 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.008549 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.029591 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.007967 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012926 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.015036 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.010997 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015300 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.007232 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.016006 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.014446 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.008283 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.012102 | | 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | 0.007448 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.031858 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.008685 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.025257 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.007551 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.010434 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031858 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.008685 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.025257 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.007551 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.010434 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.012952 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.012711 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013673 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.007391 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035567 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.008549 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.029591 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | 0.007967 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.012926 | | 4 2 1 2 | 3 4 2 1 | 19 169 | 45395 | -0.007423 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | -0.007686 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.012952 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012711 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013673 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | -0.007391 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.015036 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.010997 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.015300 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.007232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.007174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5344 % Double Excitation Contribution : 3.4656 % ||T1||/||T2|| : 5.2778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.968278 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.057537 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059611 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.062172 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042989 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.052397 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.042218 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | -0.042218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037232 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6083065078 16.5528621012 2 0.6366566755 17.3243094073 3 0.7236626311 19.6918618946 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.196428893424454 @@ 4 2 -112.168078725710643 @@ 4 3 -112.081072770078308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.2103 % / 0.5787 % ||T1||/||T2|| : 11.2136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.543890 | | 2 3 | 2 1 | 81 | | 0.376209 | | 3 2 | 1 1 | 49 | | 0.543890 | | 3 2 | 2 1 | 50 | | 0.376209 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003858 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003650 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004745 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.004873 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004278 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.003779 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.003638 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.004873 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004278 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.003779 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004745 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.003638 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003650 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003858 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.003992 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004014 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.003872 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.005737 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007822 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.004970 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004530 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003693 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005364 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004768 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.004019 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.005316 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004543 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.005609 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004083 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.003576 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.003919 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004014 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.003872 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.005737 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007822 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.004970 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004530 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003693 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005364 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004768 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.004019 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.005316 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004543 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005609 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.003964 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006738 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006879 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005191 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006273 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.003665 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.003573 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004569 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005309 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013077 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012875 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.003719 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005723 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.007315 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004493 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007602 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006738 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006879 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005191 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006273 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.003665 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.003573 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004569 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005309 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011314 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010838 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004564 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.003964 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011314 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009939 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010838 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005810 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.003609 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004564 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.004384 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.006194 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005383 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006709 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | 0.004146 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013077 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012875 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.003719 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005723 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004083 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.003576 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.003919 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006194 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005383 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006709 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009939 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.007315 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004493 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007602 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005810 | | 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004146 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.003609 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.004384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.003553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9839 % Double Excitation Contribution (+/-): 0.2534 % / 0.7627 % ||T1||/||T2|| : 9.8697 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 | 80 | | 0.574760 | | 2 3 | 2 1 | 81 | | 0.359368 | | 3 2 | 1 1 | 49 | | -0.574760 | | 3 2 | 2 1 | 50 | | -0.359368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004906 | | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.005188 | | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.006316 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005512 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005188 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.005512 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 5281 | 0.004241 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.005185 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.012199 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010479 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.005347 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010479 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.007814 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005347 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.004187 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004187 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004187 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004187 | | 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | -0.004875 | | 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | 0.004875 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004378 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004248 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006206 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.009042 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005214 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004923 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.005391 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005067 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.004536 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.006116 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004722 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006175 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004378 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004248 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006206 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.009042 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005214 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004923 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005391 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005067 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.004536 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.006116 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004722 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006175 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007512 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007702 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.005795 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006980 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.004066 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.005063 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.005859 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.016780 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.004043 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014698 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004274 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006255 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.007412 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.004635 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007433 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007512 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007702 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005795 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006980 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.004066 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005063 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005859 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013082 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011733 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005056 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.013082 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011613 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011733 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.006901 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.005056 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | 0.004902 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006408 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.006428 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007056 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004598 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016780 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004043 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014698 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004274 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006255 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006408 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006428 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007056 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.011613 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.007412 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004635 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007433 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006901 | | 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004598 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.004902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.004032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2650 % Double Excitation Contribution (+/-): 0.1485 % / 0.5864 % ||T1||/||T2|| : 11.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021865 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027613 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.020249 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.020851 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.020851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017146 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.8047354012263099 Iter. 1: Coupled cluster CCSD energy : -112.8047520735958074 Iter. 2: Coupled cluster CCSD energy : -112.8100839750173776 Iter. 3: Coupled cluster CCSD energy : -112.8101744297808864 Iter. 4: Coupled cluster CCSD energy : -112.8101476459010684 Iter. 5: Coupled cluster CCSD energy : -112.8101572932039431 Iter. 6: Coupled cluster CCSD energy : -112.8101553467471376 Iter. 7: Coupled cluster CCSD energy : -112.8101552948383244 Iter. 8: Coupled cluster CCSD energy : -112.8101552365946390 Iter. 9: Coupled cluster CCSD energy : -112.8101552096871814 Iter. 10: Coupled cluster CCSD energy : -112.8101552023802583 CCSD energy converged to within 0.10D-07 is -112.810155202380 Final 2-norm of the CC vector function: 3.44211476D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8047354012 Total CCSD energy: -112.8101552024 +--------------------------------------------+ ! 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: 59270 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 0.4532255330 12.3328941134 2 0.4944934850 13.4558522109 3 0.6383868147 17.3713888889 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.356929669335372 @@ 1 2 -112.315661717334152 @@ 1 3 -112.171768387696773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0583 % Double Excitation Contribution : 4.9417 % ||T1||/||T2|| : 4.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.962630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063627 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081452 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.062819 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.075998 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.075998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194996 Printed all double excitations greater than 0.044460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9484 % Double Excitation Contribution : 4.0516 % ||T1||/||T2|| : 4.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.056173 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.100554 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.072945 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.047215 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.047215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7401 % Double Excitation Contribution : 5.2599 % ||T1||/||T2|| : 4.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.942041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055766 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.089202 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.068296 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.076787 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.076787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045869 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.4232517065 11.5172648019 2 0.4600361422 12.5182202162 3 0.5726428769 15.5824053377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.386903495922866 @@ 1 2 -112.350119060167444 @@ 1 3 -112.237512325507865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0178 % Double Excitation Contribution (+/-): 0.1834 % / 0.7988 % ||T1||/||T2|| : 10.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.833248 | | 1 1 | 2 3 | 112 | | 0.509433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020410 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.024476 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.030723 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.030723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9151 % Double Excitation Contribution (+/-): 0.1564 % / 0.9285 % ||T1||/||T2|| : 9.5487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.501346 | | 1 1 | 2 3 | 112 | | 0.824518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.045321 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.028554 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022089 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.022129 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022089 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.022129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1273 % Double Excitation Contribution (+/-): 0.2936 % / 0.5791 % ||T1||/||T2|| : 10.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.518430 | | 2 2 | 2 1 | 167 | | -0.391077 | | 2 2 | 3 1 | 168 | | 0.212591 | | 3 3 | 1 1 | 197 | | -0.518430 | | 3 3 | 2 1 | 198 | | -0.391077 | | 3 3 | 3 1 | 199 | | 0.212591 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | -0.007559 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (+) 13917 | -0.003863 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.003968 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.004743 | | 2 1 2 1 | 1 8 1 2 | 166 63 | (-) 13758 | 0.004239 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.007569 | | 2 1 2 1 | 3 1 1 3 | 168 111 | (-) 14139 | -0.004792 | | 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.003753 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.005438 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | -0.007807 | | 2 1 2 1 | 5 2 1 3 | 170 112 | (+) 14477 | 0.003989 | | 2 1 2 1 | 5 2 1 3 | 170 112 | (-) 14477 | -0.003874 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.005556 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.004054 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | -0.004717 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.005287 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005658 | | 2 1 2 1 | 2 5 1 3 | 167 115 | (+) 13976 | -0.004704 | | 2 1 2 1 | 2 5 1 3 | 167 115 | (-) 13976 | 0.004840 | | 2 1 2 1 | 1 7 1 3 | 166 117 | (-) 13812 | -0.005587 | | 2 1 2 1 | 5 7 1 3 | 170 117 | (-) 14482 | -0.005057 | | 2 1 2 1 | 1 8 1 3 | 166 118 | (+) 13813 | 0.004818 | | 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | -0.005618 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | -0.007559 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (+) 19559 | -0.003863 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.003968 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.004743 | | 3 1 3 1 | 1 8 1 2 | 197 63 | (-) 19369 | 0.004239 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.007569 | | 3 1 3 1 | 3 1 1 3 | 199 111 | (-) 19812 | -0.004792 | | 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.003753 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.005438 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | -0.007807 | | 3 1 3 1 | 5 2 1 3 | 201 112 | (+) 20212 | 0.003989 | | 3 1 3 1 | 5 2 1 3 | 201 112 | (-) 20212 | -0.003874 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.005556 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.004054 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | -0.004717 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.005287 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005658 | | 3 1 3 1 | 2 5 1 3 | 198 115 | (+) 19618 | -0.004704 | | 3 1 3 1 | 2 5 1 3 | 198 115 | (-) 19618 | 0.004840 | | 3 1 3 1 | 1 7 1 3 | 197 117 | (-) 19423 | -0.005587 | | 3 1 3 1 | 5 7 1 3 | 201 117 | (-) 20217 | -0.005057 | | 3 1 3 1 | 1 8 1 3 | 197 118 | (+) 19424 | 0.004818 | | 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | -0.005618 | | 2 2 2 2 | 2 1 1 1 | 167 166 | (-) 14027 | 0.004084 | | 2 2 2 2 | 3 1 1 1 | 168 166 | (-) 14194 | 0.010130 | | 2 2 2 2 | 4 1 1 1 | 169 166 | (-) 14362 | -0.005069 | | 2 2 2 2 | 6 1 1 1 | 171 166 | (-) 14701 | -0.004835 | | 2 2 2 2 | 8 1 1 1 | 173 166 | (-) 15044 | 0.004072 | | 2 2 2 2 | 3 2 1 1 | 168 167 | (-) 14195 | 0.006024 | | 2 2 2 2 | 4 2 1 1 | 169 167 | (-) 14363 | -0.004475 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.018255 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | -0.009070 | | 3 2 3 2 | 3 1 1 1 | 199 166 | (+) 19867 | 0.010283 | | 3 2 3 2 | 3 1 1 1 | 199 166 | (-) 19867 | 0.007711 | | 3 2 3 2 | 4 1 1 1 | 200 166 | (-) 20066 | -0.004080 | | 3 2 3 2 | 6 1 1 1 | 202 166 | (+) 20467 | -0.004109 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | -0.009070 | | 3 2 3 2 | 2 2 1 1 | 198 167 | (+) 19670 | -0.009875 | | 3 2 3 2 | 3 2 1 1 | 199 167 | (+) 19868 | 0.008697 | | 3 2 3 2 | 3 2 1 1 | 199 167 | (-) 19868 | 0.004044 | | 3 2 3 2 | 6 2 1 1 | 202 167 | (+) 20468 | -0.004410 | | 3 2 3 2 | 1 3 1 1 | 197 168 | (+) 19474 | 0.010283 | | 3 2 3 2 | 1 3 1 1 | 197 168 | (-) 19474 | -0.007711 | | 3 2 3 2 | 2 3 1 1 | 198 168 | (+) 19671 | 0.008697 | | 3 2 3 2 | 2 3 1 1 | 198 168 | (-) 19671 | -0.004044 | | 3 2 3 2 | 1 4 1 1 | 197 169 | (-) 19475 | 0.004080 | | 3 2 3 2 | 5 5 1 1 | 201 170 | (+) 20270 | -0.003761 | | 3 2 3 2 | 1 6 1 1 | 197 171 | (+) 19477 | -0.004109 | | 3 2 3 2 | 2 6 1 1 | 198 171 | (+) 19674 | -0.004410 | | 3 3 3 3 | 2 1 1 1 | 198 197 | (-) 19700 | 0.004084 | | 3 3 3 3 | 3 1 1 1 | 199 197 | (-) 19898 | 0.010130 | | 3 3 3 3 | 4 1 1 1 | 200 197 | (-) 20097 | -0.005069 | | 3 3 3 3 | 6 1 1 1 | 202 197 | (-) 20498 | -0.004835 | | 3 3 3 3 | 8 1 1 1 | 204 197 | (-) 20903 | 0.004072 | | 3 3 3 3 | 3 2 1 1 | 199 198 | (-) 19899 | 0.006024 | | 3 3 3 3 | 4 2 1 1 | 200 198 | (-) 20098 | -0.004475 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006250 | | 1 2 2 1 | 9 1 1 1 | 102 1 | (-) 31030 | -0.004862 | | 1 2 2 1 | 9 2 1 1 | 102 2 | (-) 31031 | -0.003974 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.008360 | | 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | -0.003783 | | 1 2 2 1 | 11 1 1 3 | 104 63 | (-) 31297 | 0.004760 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006478 | | 1 2 2 1 | 4 2 1 3 | 97 64 | (-) 30598 | 0.007843 | | 1 2 2 1 | 11 2 1 3 | 104 64 | (-) 31298 | 0.005462 | | 1 2 2 1 | 4 3 1 3 | 97 65 | (-) 30599 | -0.005409 | | 4 2 3 1 | 2 1 1 1 | 150 1 | (-) 37054 | -0.004862 | | 4 2 3 1 | 2 2 1 1 | 150 2 | (-) 37055 | -0.003974 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | -0.008360 | | 4 2 3 1 | 3 1 1 3 | 151 63 | (-) 37266 | -0.004760 | | 4 2 3 1 | 1 2 1 3 | 149 64 | (-) 36968 | -0.007843 | | 4 2 3 1 | 3 2 1 3 | 151 64 | (-) 37267 | -0.005462 | | 4 2 3 1 | 1 3 1 3 | 149 65 | (-) 36969 | 0.005409 | | 4 1 3 2 | 1 4 1 1 | 149 97 | (+) 37001 | 0.004840 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006250 | | 4 3 2 1 | 2 1 1 1 | 95 1 | (-) 43874 | -0.004862 | | 4 3 2 1 | 2 2 1 1 | 95 2 | (-) 43875 | -0.003974 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | -0.008360 | | 4 3 2 1 | 3 1 1 3 | 96 63 | (-) 44031 | -0.004760 | | 4 3 2 1 | 1 2 1 3 | 94 64 | (-) 43843 | -0.007843 | | 4 3 2 1 | 3 2 1 3 | 96 64 | (-) 44032 | -0.005462 | | 4 3 2 1 | 1 3 1 3 | 94 65 | (-) 43844 | 0.005409 | | 1 3 3 1 | 9 1 1 1 | 118 1 | (-) 46312 | 0.004862 | | 1 3 3 1 | 9 2 1 1 | 118 2 | (-) 46313 | 0.003974 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.008360 | | 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | -0.003783 | | 1 3 3 1 | 11 1 1 3 | 120 63 | (-) 46611 | -0.004760 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006478 | | 1 3 3 1 | 4 2 1 3 | 113 64 | (-) 45800 | -0.007843 | | 1 3 3 1 | 11 2 1 3 | 120 64 | (-) 46612 | -0.005462 | | 1 3 3 1 | 4 3 1 3 | 113 65 | (-) 45801 | 0.005409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.003737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.4095574423 11.1446249181 2 0.5288601841 14.3910176620 3 0.6397817963 17.4093482684 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.400597760095806 @@ 2 2 -112.281295018314921 @@ 2 3 -112.170373406127226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8807 % Double Excitation Contribution : 5.1193 % ||T1||/||T2|| : 4.3051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.919956 | | 2 1 | 2 3 | 64 | | 0.266655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064187 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.086922 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.064951 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053626 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.059292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0185 % Double Excitation Contribution : 3.9815 % ||T1||/||T2|| : 4.9108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.283099 | | 2 1 | 2 3 | 64 | | 0.912110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.042016 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065427 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.040756 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.072748 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.050822 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5034 % Double Excitation Contribution : 5.4966 % ||T1||/||T2|| : 4.1465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.833762 | | 2 1 | 2 2 | 33 | | 0.414320 | | 2 1 | 3 2 | 34 | | -0.213801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051091 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.046917 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.067048 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.048522 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.051934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046890 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.3322168928 9.0400815100 2 0.4960105067 13.4971324701 3 0.6004248398 16.3383910041 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.477938309617585 @@ 2 2 -112.314144695675921 @@ 2 3 -112.209730362613769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2082 % Double Excitation Contribution (+/-): 0.1205 % / 0.6713 % ||T1||/||T2|| : 11.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.794269 | | 2 1 | 2 3 | 64 | | 0.543195 | | 2 1 | 3 3 | 65 | | -0.240127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019327 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026304 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.020578 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.1809 % / 1.0227 % ||T1||/||T2|| : 9.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.572916 | | 2 1 | 2 3 | 64 | | 0.786151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025615 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.022734 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.031209 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027310 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5316 % Double Excitation Contribution (+/-): 0.3313 % / 1.1371 % ||T1||/||T2|| : 8.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.775394 | | 2 1 | 2 2 | 33 | | -0.539984 | | 2 1 | 3 2 | 34 | | 0.248459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.005809 | | 2 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | 0.005217 | | 2 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.007063 | | 2 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | 0.005331 | | 2 1 1 1 | 2 44 1 1 | 2 44 | (+) 7054 | -0.005092 | | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.018732 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.008742 | | 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.010203 | | 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.015201 | | 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.006459 | | 2 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | 0.009708 | | 2 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.012180 | | 2 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.006577 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.017072 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.023774 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.011617 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.019059 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.016324 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.021705 | | 2 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.007839 | | 2 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.012797 | | 2 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | 0.005223 | | 2 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | -0.007677 | | 2 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.005293 | | 2 1 1 1 | 1 46 1 1 | 1 46 | (-) 7381 | 0.005711 | | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.009546 | | 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.015493 | | 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | -0.013977 | | 2 1 1 1 | 22 46 2 1 | 53 46 | (+) 7433 | -0.005409 | | 2 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008618 | | 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.006768 | | 2 1 1 1 | 26 46 2 1 | 57 46 | (-) 7437 | -0.005740 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.010171 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.015332 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | -0.010972 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.017227 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | 0.010057 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | -0.014632 | | 2 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | -0.005363 | | 2 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | 0.008988 | | 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.006129 | | 2 1 1 1 | 26 46 3 1 | 88 46 | (-) 7468 | -0.005615 | | 2 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.006997 | | 2 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | -0.007493 | | 2 1 1 1 | 12 49 1 1 | 12 49 | (-) 7884 | -0.004963 | | 2 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.007474 | | 2 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.006870 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.006762 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.005179 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.007111 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.010106 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.009408 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.005624 | | 2 1 1 1 | 4 32 2 2 | 35 87 | (+) 14139 | -0.005166 | | 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.009138 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (+) 14358 | 0.004884 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.004861 | | 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.009350 | | 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.007503 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.006353 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.006399 | | 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.005319 | | 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.006740 | | 1 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.005506 | | 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.007376 | | 1 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.011778 | | 1 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.006733 | | 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.009054 | | 1 1 2 1 | 20 45 1 1 | 113 45 | (-) 7329 | 0.006118 | | 1 1 2 1 | 23 45 1 1 | 116 45 | (-) 7332 | 0.007486 | | 1 1 2 1 | 21 47 1 1 | 114 47 | (-) 7658 | -0.007028 | | 1 1 2 1 | 51 47 1 1 | 144 47 | (-) 7688 | -0.004972 | | 1 1 2 1 | 52 47 1 1 | 145 47 | (+) 7689 | 0.006317 | | 1 1 2 1 | 52 47 1 1 | 145 47 | (-) 7689 | -0.008998 | | 1 1 2 1 | 46 51 1 1 | 139 51 | (-) 8339 | 0.005959 | | 1 1 2 1 | 7 54 1 1 | 100 54 | (-) 8792 | 0.005018 | | 1 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | -0.006083 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | -0.006475 | | 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | -0.006121 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.018377 | | 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.016202 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.013712 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.020018 | | 4 1 3 1 | 6 44 1 1 | 154 44 | (+) 7206 | -0.008951 | | 4 1 3 1 | 6 44 1 1 | 154 44 | (-) 7206 | 0.012063 | | 4 1 3 1 | 10 44 1 1 | 158 44 | (+) 7210 | 0.007261 | | 4 1 3 1 | 10 44 1 1 | 158 44 | (-) 7210 | -0.007118 | | 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.010941 | | 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | 0.009281 | | 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.005638 | | 4 1 3 1 | 4 34 1 2 | 152 89 | (+) 14584 | -0.006742 | | 4 1 3 1 | 5 34 1 2 | 153 89 | (+) 14585 | -0.005329 | | 4 1 3 1 | 7 34 1 2 | 155 89 | (-) 14587 | 0.006306 | | 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.010106 | | 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.009350 | | 4 3 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | -0.006083 | | 3 3 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.006306 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.005319 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.006065 | | 4 1 1 3 | 9 10 1 1 | 9 119 | (-) 50217 | 0.006702 | | 4 1 1 3 | 10 10 1 1 | 10 119 | (-) 50218 | -0.005893 | | 4 1 1 3 | 11 10 1 1 | 11 119 | (-) 50219 | 0.005630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.004847 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.4095574423 11.1446249181 2 0.5288601841 14.3910176620 3 0.6397817963 17.4093482684 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.400597760095749 @@ 3 2 -112.281295018314808 @@ 3 3 -112.170373406127197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8807 % Double Excitation Contribution : 5.1193 % ||T1||/||T2|| : 4.3051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.919956 | | 3 1 | 2 3 | 64 | | 0.266655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064187 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.086922 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.064951 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.059292 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0185 % Double Excitation Contribution : 3.9815 % ||T1||/||T2|| : 4.9108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.283099 | | 3 1 | 2 3 | 64 | | 0.912110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.042016 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065427 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.040756 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.050822 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.072748 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5034 % Double Excitation Contribution : 5.4966 % ||T1||/||T2|| : 4.1465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.833762 | | 3 1 | 2 2 | 33 | | 0.414320 | | 3 1 | 3 2 | 34 | | -0.213801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067048 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.048522 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.051934 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.051091 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.046917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.3322168928 9.0400815100 2 0.4960105067 13.4971324701 3 0.6004248398 16.3383910041 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.477938309617571 @@ 3 2 -112.314144695675779 @@ 3 3 -112.209730362613755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2082 % Double Excitation Contribution (+/-): 0.1205 % / 0.6713 % ||T1||/||T2|| : 11.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.794269 | | 3 1 | 2 3 | 64 | | 0.543195 | | 3 1 | 3 3 | 65 | | -0.240127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019327 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026304 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.020578 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.1809 % / 1.0227 % ||T1||/||T2|| : 9.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.572916 | | 3 1 | 2 3 | 64 | | 0.786151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025615 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.022734 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.031209 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027310 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5316 % Double Excitation Contribution (+/-): 0.3313 % / 1.1371 % ||T1||/||T2|| : 8.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.775394 | | 3 1 | 2 2 | 33 | | -0.539984 | | 3 1 | 3 2 | 34 | | 0.248459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.007063 | | 3 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | 0.005331 | | 3 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.005809 | | 3 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | 0.005217 | | 3 1 1 1 | 2 44 1 1 | 2 44 | (+) 7054 | -0.005092 | | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.018732 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.008742 | | 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.010203 | | 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.015201 | | 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.006459 | | 3 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | 0.009708 | | 3 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.012180 | | 3 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.006577 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.018377 | | 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.016202 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.013712 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.020018 | | 3 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.008951 | | 3 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.012063 | | 3 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | 0.007261 | | 3 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | -0.007118 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 7381 | 0.005711 | | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.015332 | | 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.017227 | | 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | -0.014632 | | 3 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008988 | | 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.006129 | | 3 1 1 1 | 26 46 2 1 | 57 46 | (-) 7437 | -0.005615 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.009546 | | 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.015493 | | 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | -0.013977 | | 3 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | -0.005409 | | 3 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | 0.008618 | | 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.006768 | | 3 1 1 1 | 26 46 3 1 | 88 46 | (-) 7468 | -0.005740 | | 3 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.006997 | | 3 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | -0.007493 | | 3 1 1 1 | 12 49 2 1 | 43 49 | (-) 7915 | -0.004963 | | 3 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.007474 | | 3 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.006870 | | 3 1 1 1 | 6 52 1 1 | 6 52 | (-) 8370 | 0.005959 | | 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.006762 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.005179 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.007111 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.010106 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.009408 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.005624 | | 3 1 1 1 | 4 32 2 2 | 35 87 | (+) 14139 | -0.005166 | | 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.009138 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (+) 14358 | 0.004884 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.004861 | | 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.009350 | | 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.007503 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.006353 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.006399 | | 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.005319 | | 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.006740 | | 4 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.005506 | | 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.007376 | | 4 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.011778 | | 4 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.006733 | | 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.009054 | | 4 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | 0.006083 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | -0.006475 | | 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | -0.006121 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.023774 | | 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.019059 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.021705 | | 1 1 3 1 | 45 44 1 1 | 154 44 | (-) 7206 | 0.012797 | | 1 1 3 1 | 49 44 1 1 | 158 44 | (-) 7210 | -0.007677 | | 1 1 3 1 | 50 44 1 1 | 159 44 | (-) 7211 | -0.005293 | | 1 1 3 1 | 4 45 1 1 | 113 45 | (-) 7329 | 0.006118 | | 1 1 3 1 | 7 45 1 1 | 116 45 | (-) 7332 | 0.007486 | | 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.010941 | | 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | 0.009281 | | 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.005638 | | 1 1 3 1 | 4 47 1 1 | 113 47 | (-) 7657 | -0.004972 | | 1 1 3 1 | 5 47 1 1 | 114 47 | (-) 7658 | -0.008998 | | 1 1 3 1 | 36 47 1 1 | 145 47 | (-) 7689 | -0.007028 | | 1 1 3 1 | 22 54 1 1 | 131 54 | (-) 8823 | 0.005018 | | 1 1 3 1 | 43 34 1 2 | 152 89 | (+) 14584 | -0.006742 | | 1 1 3 1 | 44 34 1 2 | 153 89 | (+) 14585 | -0.005329 | | 1 1 3 1 | 46 34 1 2 | 155 89 | (-) 14587 | -0.006306 | | 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.010106 | | 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.009350 | | 4 2 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | -0.006083 | | 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.010171 | | 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | 0.010972 | | 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | -0.010057 | | 4 2 1 1 | 9 12 3 3 | 41 74 | (+) 45299 | 0.005363 | | 3 2 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.006306 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.005319 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.017072 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.006065 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.011617 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (-) 45133 | 0.006702 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.016324 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (-) 45134 | -0.005893 | | 2 2 3 1 | 18 10 1 3 | 97 72 | (+) 45135 | 0.007839 | | 2 2 3 1 | 18 10 1 3 | 97 72 | (-) 45135 | 0.005630 | | 2 2 3 1 | 22 10 1 3 | 101 72 | (+) 45139 | -0.005223 | | 2 2 3 1 | 14 13 1 3 | 93 75 | (+) 45461 | -0.006317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.004847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.6327357516 17.2176156399 2 0.6347928757 17.2735928344 3 0.7289917881 19.8368756311 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.177419450790339 @@ 4 2 -112.175362326682730 @@ 4 3 -112.081163414310637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3915 % Double Excitation Contribution : 3.6085 % ||T1||/||T2|| : 5.1684 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 | 80 | | -0.559498 | | 2 3 | 2 1 | 81 | | -0.363881 | | 3 2 | 1 1 | 49 | | 0.559498 | | 3 2 | 2 1 | 50 | | 0.363881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.007723 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.007723 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.019634 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.012448 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.019634 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.012448 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010519 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.018017 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.009545 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.016086 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010348 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.010485 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010519 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.018017 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.009545 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.016086 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010348 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.010485 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.018017 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.016086 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.010485 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010519 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.009545 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010348 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.018017 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.016086 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.010485 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010519 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.009545 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010348 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.007680 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.019486 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.011297 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.012194 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.011778 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.013857 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.013681 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.010574 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009901 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008947 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009402 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009410 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.007680 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.019486 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011297 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.012194 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.011778 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.013857 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.013681 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.012194 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009901 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013094 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.011666 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.010001 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.028245 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.009740 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.028208 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008112 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012895 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.017843 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.014516 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019280 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008700 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013094 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.011666 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.010001 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.028245 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.012017 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.023797 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.008224 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009274 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.012194 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009901 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.028245 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.012017 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.023797 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.008224 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009274 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.015566 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.014516 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.014488 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.009952 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.028245 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.009740 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.028208 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008112 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012895 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.010574 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009901 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008947 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009402 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009410 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.015566 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.014516 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.014488 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.009952 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.017843 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.014516 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019280 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.007598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0315 % Double Excitation Contribution : 5.9685 % ||T1||/||T2|| : 3.9692 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 | 80 | | 0.559332 | | 2 3 | 2 1 | 81 | | 0.354689 | | 3 2 | 1 1 | 49 | | 0.559332 | | 3 2 | 2 1 | 50 | | 0.354689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.070276 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.068817 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.068817 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.053543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.048861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0131 % Double Excitation Contribution : 6.9869 % ||T1||/||T2|| : 3.6486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.948365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.089982 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.072504 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.072504 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.071435 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.070529 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.080366 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.066262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.6035280502 16.4228336543 2 0.6265795729 17.0500974952 3 0.7181090276 19.5407406546 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.206627152222055 @@ 4 2 -112.183575629520277 @@ 4 3 -112.092046174783945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0664 % Double Excitation Contribution (+/-): 0.1850 % / 0.7486 % ||T1||/||T2|| : 10.3011 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 | 80 | | 0.538406 | | 2 3 | 2 1 | 81 | | 0.381872 | | 3 2 | 1 1 | 49 | | 0.538406 | | 3 2 | 2 1 | 50 | | 0.381872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.007160 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004740 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.007160 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.004740 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004212 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005147 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.004488 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005052 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005057 | | 1 2 3 1 | 41 2 1 1 | 150 2 | (-) 314 | -0.003914 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.007123 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004478 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.003966 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.006335 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.004948 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.003975 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.007123 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.003966 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006335 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.003975 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005057 | | 3 1 1 2 | 2 2 1 1 | 2 95 | (-) 15418 | 0.003914 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004478 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.004948 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.004488 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005147 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005052 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004212 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004760 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.006136 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.008550 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005662 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005370 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.005868 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006073 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005723 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.004452 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.006147 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004936 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.006392 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004172 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.005654 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.004934 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004802 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004756 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.003995 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.004989 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004877 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006136 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.008550 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005662 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005370 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.005868 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006073 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005723 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.004452 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.006147 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004936 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006392 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.004923 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005481 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006164 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005418 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.004665 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013251 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.004451 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013904 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004437 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006099 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008718 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005679 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009258 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005481 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006164 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005418 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.004665 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.009794 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010048 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004271 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.004923 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.009794 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.007528 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010048 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.004541 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004271 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.006631 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.006834 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007481 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013251 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004451 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013904 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004437 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006099 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004172 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.005654 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.004934 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004802 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004756 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.003995 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.004989 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.004877 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006631 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006834 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007481 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.007528 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008718 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005679 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009258 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.003865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2825 % Double Excitation Contribution (+/-): 0.2160 % / 1.5014 % ||T1||/||T2|| : 7.5647 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 | 80 | | 0.562231 | | 2 3 | 2 1 | 81 | | 0.370307 | | 3 2 | 1 1 | 49 | | -0.562231 | | 3 2 | 2 1 | 50 | | -0.370307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.035598 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034979 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034979 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.028089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198275 Printed all double excitations greater than 0.026211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8003 % Double Excitation Contribution (+/-): 0.1461 % / 1.0537 % ||T1||/||T2|| : 9.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.979467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028361 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038115 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028568 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.026014 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021906 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.8101552023802583 Iter. 1: Coupled cluster CC3 energy : -112.8223050352167149 Iter. 2: Coupled cluster CC3 energy : -112.8222055436350217 Iter. 3: Coupled cluster CC3 energy : -112.8224760447543815 Iter. 4: Coupled cluster CC3 energy : -112.8225142926361997 Iter. 5: Coupled cluster CC3 energy : -112.8225069705811165 Iter. 6: Coupled cluster CC3 energy : -112.8225079818677585 Iter. 7: Coupled cluster CC3 energy : -112.8225079393066181 Iter. 8: Coupled cluster CC3 energy : -112.8225079215507378 Iter. 9: Coupled cluster CC3 energy : -112.8225079109687954 Iter. 10: Coupled cluster CC3 energy : -112.8225079102709287 CC3 energy converged to within 0.10D-07 is -112.822507910271 Final 2-norm of the CC vector function: 1.13331432D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8101552024 Total CC3 energy: -112.8225079103 +--------------------------------------------+ ! 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: 59270 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= 0.638387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4490980952 12.2205808160 2 0.4913052889 13.3690969793 3 0.6345183524 17.2661226753 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.373409815085722 @@ 1 2 -112.331202621419351 @@ 1 3 -112.187989557876563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8605 % Double Excitation Contribution : 6.1395 % ||T1||/||T2|| : 3.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.956681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075498 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089782 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065307 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.087398 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.087398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2587 % Double Excitation Contribution : 4.7413 % ||T1||/||T2|| : 4.4823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.960546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061275 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107913 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.074575 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.054653 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.054653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5127 % Double Excitation Contribution : 6.4873 % ||T1||/||T2|| : 3.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.937994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.066045 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.099716 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.071488 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.087609 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.087609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193404 Printed all double excitations greater than 0.050940 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= 0.634518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449103 12.220704 2 0.491308 13.369167 3 0.634525 17.266313 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.187982545904831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8606 % Double Excitation Contribution : 6.1394 % ||T1||/||T2|| : 3.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.956681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075498 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089783 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065308 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.087397 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.087397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2587 % Double Excitation Contribution : 4.7413 % ||T1||/||T2|| : 4.4823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.960546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061276 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107913 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.074575 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.054653 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.054653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5143 % Double Excitation Contribution : 6.4857 % ||T1||/||T2|| : 3.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.937999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.066028 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.099700 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.071485 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.087597 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.087597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193406 Printed all double excitations greater than 0.050934 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= 0.491308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449385 12.228386 2 0.491493 13.374195 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= 0.491493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449385 12.228381 2 0.491493 13.374191 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.331015403323548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9262 % Double Excitation Contribution : 6.0738 % ||T1||/||T2|| : 3.9325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.957028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074680 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089225 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065185 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.086831 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.086831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2957 % Double Excitation Contribution : 4.7043 % ||T1||/||T2|| : 4.5008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.960707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060943 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107451 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.074496 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.054265 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.054265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195239 Printed all double excitations greater than 0.043379 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449463 12.230511 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.373044891331688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9436 % Double Excitation Contribution : 6.0564 % ||T1||/||T2|| : 3.9385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.957113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074466 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089072 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065154 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.086679 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.086679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049220 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.572643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4201481052 11.4328115159 2 0.4575981501 12.4518790751 3 0.5725128225 15.5788663785 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.402359805061550 @@ 1 2 -112.364909760207510 @@ 1 3 -112.249995087758720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7896 % Double Excitation Contribution (+/-): 0.2292 % / 0.9812 % ||T1||/||T2|| : 9.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.839725 | | 1 1 | 2 3 | 112 | | 0.496702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023556 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025877 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035406 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6919 % Double Excitation Contribution (+/-): 0.1909 % / 1.1172 % ||T1||/||T2|| : 8.6861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.474470 | | 1 1 | 2 3 | 112 | | 0.840136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.050801 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030023 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024367 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.025594 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024367 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.025594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.3695 % / 0.6810 % ||T1||/||T2|| : 9.7053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.521192 | | 2 2 | 2 1 | 167 | | -0.388421 | | 2 2 | 3 1 | 168 | | 0.212440 | | 3 3 | 1 1 | 197 | | -0.521192 | | 3 3 | 2 1 | 198 | | -0.388421 | | 3 3 | 3 1 | 199 | | 0.212440 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.022188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 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= 0.572513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420148 11.432813 2 0.457598 12.451879 3 0.572513 15.578864 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.249995185441236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7896 % Double Excitation Contribution (+/-): 0.2292 % / 0.9812 % ||T1||/||T2|| : 9.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.839725 | | 1 1 | 2 3 | 112 | | 0.496702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023556 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025877 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035406 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6919 % Double Excitation Contribution (+/-): 0.1909 % / 1.1172 % ||T1||/||T2|| : 8.6861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.474470 | | 1 1 | 2 3 | 112 | | 0.840136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.050801 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030023 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024367 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.025594 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024367 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.025594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.3695 % / 0.6810 % ||T1||/||T2|| : 9.7053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.521192 | | 2 2 | 2 1 | 167 | | -0.388421 | | 2 2 | 3 1 | 168 | | 0.212440 | | 3 3 | 1 1 | 197 | | -0.521192 | | 3 3 | 2 1 | 198 | | -0.388421 | | 3 3 | 3 1 | 199 | | 0.212440 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.022188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 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= 0.457598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420324 11.437592 2 0.457728 12.455404 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= 0.457728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420324 11.437591 2 0.457728 12.455404 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.364780207921584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7981 % Double Excitation Contribution (+/-): 0.2275 % / 0.9743 % ||T1||/||T2|| : 9.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.839379 | | 1 1 | 2 3 | 112 | | 0.497374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023377 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025813 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035232 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7003 % Double Excitation Contribution (+/-): 0.1896 % / 1.1100 % ||T1||/||T2|| : 8.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.475777 | | 1 1 | 2 3 | 112 | | 0.839432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.050521 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.029966 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024302 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.025464 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024302 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.025464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022801 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420376 11.439009 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.402132057932889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8001 % Double Excitation Contribution (+/-): 0.2271 % / 0.9727 % ||T1||/||T2|| : 9.0743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.839397 | | 1 1 | 2 3 | 112 | | 0.497360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023344 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025801 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035194 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021908 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.639782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4065520629 11.0628443844 2 0.5260079647 14.3134048247 3 0.6376014478 17.3500179702 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.415955847389654 @@ 2 2 -112.296499945579029 @@ 2 3 -112.184906462424664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8384 % Double Excitation Contribution : 6.1616 % ||T1||/||T2|| : 3.9025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.917133 | | 2 1 | 2 3 | 64 | | 0.258803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074737 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095298 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062187 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.068144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193740 Printed all double excitations greater than 0.049645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1304 % Double Excitation Contribution : 4.8696 % ||T1||/||T2|| : 4.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.276013 | | 2 1 | 2 3 | 64 | | 0.910124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.083085 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.058515 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5867 % Double Excitation Contribution : 7.4133 % ||T1||/||T2|| : 3.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.823154 | | 2 1 | 2 2 | 33 | | 0.413455 | | 2 1 | 3 2 | 34 | | -0.214355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064899 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.055122 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.082720 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.060308 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.060416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054455 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= 0.637601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406555 11.062931 2 0.526011 14.313490 3 0.637600 17.349967 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.184908352575661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8384 % Double Excitation Contribution : 6.1616 % ||T1||/||T2|| : 3.9025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.917132 | | 2 1 | 2 3 | 64 | | 0.258805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074736 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095297 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062186 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.068144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193740 Printed all double excitations greater than 0.049645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1304 % Double Excitation Contribution : 4.8696 % ||T1||/||T2|| : 4.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.276010 | | 2 1 | 2 3 | 64 | | 0.910125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.083085 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.058515 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5867 % Double Excitation Contribution : 7.4133 % ||T1||/||T2|| : 3.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.823154 | | 2 1 | 2 2 | 33 | | 0.413454 | | 2 1 | 3 2 | 34 | | -0.214355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064898 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.055122 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.082720 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.060307 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.060416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054455 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= 0.526011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406744 11.068074 2 0.526203 14.318704 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= 0.526203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406744 11.068067 2 0.526202 14.318697 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.296305448428839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8775 % Double Excitation Contribution : 6.1225 % ||T1||/||T2|| : 3.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.917287 | | 2 1 | 2 3 | 64 | | 0.258966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074215 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094922 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067196 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061874 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.067837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193781 Printed all double excitations greater than 0.049487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.276059 | | 2 1 | 2 3 | 64 | | 0.910268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049869 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073657 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.082773 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.058274 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043977 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406933 11.073205 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406933 11.073198 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.415575349456105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9151 % Double Excitation Contribution : 6.0849 % ||T1||/||T2|| : 3.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.917469 | | 2 1 | 2 3 | 64 | | 0.259014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073733 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094569 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067133 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061579 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.067541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193820 Printed all double excitations greater than 0.049335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.600425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3307981828 9.0014764477 2 0.4933302745 13.4241996409 3 0.5992906567 16.3075283142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.491709727488043 @@ 2 2 -112.329177635806303 @@ 2 3 -112.223217253525007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0586 % Double Excitation Contribution (+/-): 0.1416 % / 0.7998 % ||T1||/||T2|| : 10.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796486 | | 2 1 | 2 3 | 64 | | 0.539503 | | 2 1 | 3 3 | 65 | | -0.238517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.2229 % / 1.2440 % ||T1||/||T2|| : 8.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.568248 | | 2 1 | 2 3 | 64 | | 0.788081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027927 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024679 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.024899 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035990 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031607 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0438 % Double Excitation Contribution (+/-): 0.4522 % / 1.5040 % ||T1||/||T2|| : 7.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.774109 | | 2 1 | 2 2 | 33 | | -0.536369 | | 2 1 | 3 2 | 34 | | 0.251153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027973 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= 0.599291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330799 9.001500 2 0.493331 13.424207 3 0.599287 16.307432 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.223220808625200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0586 % Double Excitation Contribution (+/-): 0.1416 % / 0.7998 % ||T1||/||T2|| : 10.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796487 | | 2 1 | 2 3 | 64 | | 0.539502 | | 2 1 | 3 3 | 65 | | -0.238517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.2229 % / 1.2440 % ||T1||/||T2|| : 8.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.568245 | | 2 1 | 2 3 | 64 | | 0.788083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027926 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024679 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.024899 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035990 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031607 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0438 % Double Excitation Contribution (+/-): 0.4522 % / 1.5040 % ||T1||/||T2|| : 7.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.774109 | | 2 1 | 2 2 | 33 | | -0.536369 | | 2 1 | 3 2 | 34 | | 0.251153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027973 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= 0.493331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330945 9.005468 2 0.493489 13.428530 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= 0.493489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330945 9.005464 2 0.493489 13.428530 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.329018515459026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0628 % Double Excitation Contribution (+/-): 0.1411 % / 0.7961 % ||T1||/||T2|| : 10.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796468 | | 2 1 | 2 3 | 64 | | 0.539564 | | 2 1 | 3 3 | 65 | | -0.238519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022262 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028659 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021387 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5426 % Double Excitation Contribution (+/-): 0.2214 % / 1.2359 % ||T1||/||T2|| : 8.2230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.568222 | | 2 1 | 2 3 | 64 | | 0.788155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027789 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024559 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.024804 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035826 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031440 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331153 9.011132 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331153 9.011128 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.491355033637177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1404 % / 0.7908 % ||T1||/||T2|| : 10.3142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796504 | | 2 1 | 2 3 | 64 | | 0.539573 | | 2 1 | 3 3 | 65 | | -0.238493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022089 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028522 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021357 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019300 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.639782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4065520629 11.0628443844 2 0.5260079647 14.3134048247 3 0.6376014478 17.3500179702 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.415955847389682 @@ 3 2 -112.296499945578958 @@ 3 3 -112.184906462424664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8384 % Double Excitation Contribution : 6.1616 % ||T1||/||T2|| : 3.9025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.917133 | | 3 1 | 2 3 | 64 | | 0.258803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074737 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095298 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.068144 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193740 Printed all double excitations greater than 0.049645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1304 % Double Excitation Contribution : 4.8696 % ||T1||/||T2|| : 4.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.276013 | | 3 1 | 2 3 | 64 | | 0.910124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.058515 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.083085 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5867 % Double Excitation Contribution : 7.4133 % ||T1||/||T2|| : 3.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.823154 | | 3 1 | 2 2 | 33 | | 0.413455 | | 3 1 | 3 2 | 34 | | -0.214355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.082720 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.060308 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060416 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064899 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054455 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= 0.637601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406555 11.062931 2 0.526011 14.313490 3 0.637600 17.349967 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.184908352575661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8384 % Double Excitation Contribution : 6.1616 % ||T1||/||T2|| : 3.9025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.917132 | | 3 1 | 2 3 | 64 | | 0.258805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074736 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095297 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.068144 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193740 Printed all double excitations greater than 0.049645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1304 % Double Excitation Contribution : 4.8696 % ||T1||/||T2|| : 4.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.276010 | | 3 1 | 2 3 | 64 | | 0.910125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.058515 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.083085 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5867 % Double Excitation Contribution : 7.4133 % ||T1||/||T2|| : 3.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.823154 | | 3 1 | 2 2 | 33 | | 0.413454 | | 3 1 | 3 2 | 34 | | -0.214355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.082720 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.060307 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060416 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064898 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054455 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= 0.526011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406744 11.068074 2 0.526203 14.318704 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= 0.526203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406744 11.068067 2 0.526202 14.318697 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.296305448428782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8775 % Double Excitation Contribution : 6.1225 % ||T1||/||T2|| : 3.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.917287 | | 3 1 | 2 3 | 64 | | 0.258966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074215 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094922 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067196 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067837 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193781 Printed all double excitations greater than 0.049487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.276059 | | 3 1 | 2 3 | 64 | | 0.910268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049869 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073657 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.058274 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.082773 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043977 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406933 11.073205 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406933 11.073198 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.415575349456120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9151 % Double Excitation Contribution : 6.0849 % ||T1||/||T2|| : 3.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.917469 | | 3 1 | 2 3 | 64 | | 0.259014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073733 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094569 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067133 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067541 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193820 Printed all double excitations greater than 0.049335 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.600425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3307981828 9.0014764477 2 0.4933302745 13.4241996409 3 0.5992906567 16.3075283142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.491709727488029 @@ 3 2 -112.329177635806289 @@ 3 3 -112.223217253525007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0586 % Double Excitation Contribution (+/-): 0.1416 % / 0.7998 % ||T1||/||T2|| : 10.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796486 | | 3 1 | 2 3 | 64 | | 0.539503 | | 3 1 | 3 3 | 65 | | -0.238517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.2229 % / 1.2440 % ||T1||/||T2|| : 8.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.568248 | | 3 1 | 2 3 | 64 | | 0.788081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027927 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035990 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.024899 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024679 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031607 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0438 % Double Excitation Contribution (+/-): 0.4522 % / 1.5040 % ||T1||/||T2|| : 7.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.774109 | | 3 1 | 2 2 | 33 | | -0.536369 | | 3 1 | 3 2 | 34 | | 0.251153 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027973 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= 0.599291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330799 9.001500 2 0.493331 13.424207 3 0.599287 16.307432 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.223220808625200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0586 % Double Excitation Contribution (+/-): 0.1416 % / 0.7998 % ||T1||/||T2|| : 10.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796487 | | 3 1 | 2 3 | 64 | | 0.539502 | | 3 1 | 3 3 | 65 | | -0.238517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.2229 % / 1.2440 % ||T1||/||T2|| : 8.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.568245 | | 3 1 | 2 3 | 64 | | 0.788083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027926 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035990 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.024899 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024679 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031607 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0438 % Double Excitation Contribution (+/-): 0.4522 % / 1.5040 % ||T1||/||T2|| : 7.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.774109 | | 3 1 | 2 2 | 33 | | -0.536369 | | 3 1 | 3 2 | 34 | | 0.251153 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027973 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= 0.493331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330945 9.005468 2 0.493489 13.428530 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= 0.493489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330945 9.005464 2 0.493489 13.428530 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.329018515459012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0628 % Double Excitation Contribution (+/-): 0.1411 % / 0.7961 % ||T1||/||T2|| : 10.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796468 | | 3 1 | 2 3 | 64 | | 0.539564 | | 3 1 | 3 3 | 65 | | -0.238519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022262 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028659 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021387 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5426 % Double Excitation Contribution (+/-): 0.2214 % / 1.2359 % ||T1||/||T2|| : 8.2230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.568222 | | 3 1 | 2 3 | 64 | | 0.788155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027789 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035826 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.024804 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024559 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031440 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331153 9.011132 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331153 9.011128 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.491355033637177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.1404 % / 0.7908 % ||T1||/||T2|| : 10.3142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796504 | | 3 1 | 2 3 | 64 | | 0.539573 | | 3 1 | 3 3 | 65 | | -0.238493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022089 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028522 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021357 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019300 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.728992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6303542050 17.1528104597 2 0.6306874451 17.1618783838 3 0.7229705536 19.6730295058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.192153705304150 @@ 4 2 -112.191820465216779 @@ 4 3 -112.099537356695620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5941 % Double Excitation Contribution : 4.4059 % ||T1||/||T2|| : 4.6580 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 | 80 | | -0.559509 | | 2 3 | 2 1 | 81 | | -0.358881 | | 3 2 | 1 1 | 49 | | 0.559509 | | 3 2 | 2 1 | 50 | | 0.358881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008894 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008894 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022106 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014724 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022106 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014724 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011210 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020531 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010135 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.018003 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010886 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011495 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011210 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020531 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010135 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.018003 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010886 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011495 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020531 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.018003 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011495 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011210 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010135 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010886 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020531 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.018003 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011495 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011210 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010135 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010886 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024823 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013784 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013884 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013469 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016118 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015098 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012208 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011104 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.010001 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009995 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009854 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024823 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013784 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013884 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013469 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016118 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015098 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013884 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011104 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016126 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014346 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011208 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.034128 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010968 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031778 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008670 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013697 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020601 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016266 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021036 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009173 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.016126 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014346 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011208 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.034128 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013312 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027320 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009082 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009935 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013884 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011104 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.034128 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013312 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027320 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009082 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009935 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018257 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016266 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016060 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011060 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.034128 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010968 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031778 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008670 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013697 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012208 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011104 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.010001 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009995 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009854 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018257 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016266 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016060 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011060 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020601 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016266 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021036 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.008396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8455 % Double Excitation Contribution : 8.1545 % ||T1||/||T2|| : 3.3561 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 | 80 | | 0.553941 | | 2 3 | 2 1 | 81 | | 0.347324 | | 3 2 | 1 1 | 49 | | 0.553941 | | 3 2 | 2 1 | 50 | | 0.347324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096802 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.088389 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.088389 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.191672 Printed all double excitations greater than 0.057112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6158 % Double Excitation Contribution : 10.3842 % ||T1||/||T2|| : 2.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.927352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.134104 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.104378 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.104378 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.091775 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076975 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083276 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.065819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189331 Printed all double excitations greater than 0.064449 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= 0.722971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630357 17.152887 2 0.630697 17.162127 3 0.722985 19.673420 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.099523001106235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5941 % Double Excitation Contribution : 4.4059 % ||T1||/||T2|| : 4.6580 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 | 80 | | -0.559509 | | 2 3 | 2 1 | 81 | | -0.358881 | | 3 2 | 1 1 | 49 | | 0.559509 | | 3 2 | 2 1 | 50 | | 0.358881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008894 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008894 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022106 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014724 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022106 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014724 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011210 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020531 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010135 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.018003 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010886 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011495 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011210 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020531 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010135 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.018003 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010886 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011495 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020531 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.018003 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011495 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011210 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010135 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010886 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020531 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.018003 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011495 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011210 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010135 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010886 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024823 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013784 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013884 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013469 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016118 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015098 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012208 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011104 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.010001 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009995 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009854 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024823 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013784 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013884 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013469 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016118 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015098 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013884 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011104 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016126 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014346 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011208 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.034128 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010968 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031778 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008670 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013697 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020601 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016266 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021036 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009173 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.016126 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014346 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011208 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.034128 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013312 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027320 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009082 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009935 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013884 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011104 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.034128 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013312 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027320 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009082 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009935 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018257 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016266 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016060 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011060 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.034128 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010968 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031778 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008670 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013697 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012208 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011104 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.010001 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009995 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009854 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018257 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016266 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016060 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011060 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020601 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016266 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021036 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.008396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8461 % Double Excitation Contribution : 8.1539 % ||T1||/||T2|| : 3.3562 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 | 80 | | 0.553950 | | 2 3 | 2 1 | 81 | | 0.347321 | | 3 2 | 1 1 | 49 | | 0.553950 | | 3 2 | 2 1 | 50 | | 0.347321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096792 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.088381 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.088381 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.191673 Printed all double excitations greater than 0.057110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6147 % Double Excitation Contribution : 10.3853 % ||T1||/||T2|| : 2.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.927358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.134115 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.104389 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.104389 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.091783 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076976 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083277 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.065819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189330 Printed all double excitations greater than 0.064453 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= 0.630697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630448 17.155352 2 0.630877 17.167030 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= 0.630877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630448 17.155350 2 0.630876 17.167023 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.191631413272077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6212 % Double Excitation Contribution : 4.3788 % ||T1||/||T2|| : 4.6731 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 | 80 | | -0.559612 | | 2 3 | 2 1 | 81 | | -0.358924 | | 3 2 | 1 1 | 49 | | 0.559612 | | 3 2 | 2 1 | 50 | | 0.358924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008866 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008866 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022001 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014636 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022001 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014636 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011199 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020451 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010119 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017948 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010873 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011471 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011199 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020451 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010119 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017948 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010873 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011471 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020451 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017948 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011471 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011199 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010119 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010873 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020451 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017948 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011471 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011199 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010119 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010873 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024599 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013690 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013831 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013412 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016051 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015063 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012146 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009967 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009967 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009841 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024599 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013690 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013831 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013412 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016051 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015063 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013831 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.015991 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014249 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011181 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.033914 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010927 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031674 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008659 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013686 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020499 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016210 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.020984 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009163 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.015991 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014249 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011181 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.033914 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013265 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027217 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009063 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009926 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013831 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.033914 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013265 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027217 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009063 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009926 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018161 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016210 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016014 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011028 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.033914 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010927 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031674 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008659 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013686 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012146 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009967 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009967 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009841 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018161 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016210 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016014 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011028 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020499 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016210 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.020984 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.008370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9369 % Double Excitation Contribution : 8.0631 % ||T1||/||T2|| : 3.3767 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 | 80 | | 0.554229 | | 2 3 | 2 1 | 81 | | 0.347559 | | 3 2 | 1 1 | 49 | | 0.554229 | | 3 2 | 2 1 | 50 | | 0.347559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095616 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.087582 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.087582 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056791 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.630448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630448 17.155355 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 -112.192060192364821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6212 % Double Excitation Contribution : 4.3788 % ||T1||/||T2|| : 4.6731 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 | 80 | | -0.559612 | | 2 3 | 2 1 | 81 | | -0.358924 | | 3 2 | 1 1 | 49 | | 0.559612 | | 3 2 | 2 1 | 50 | | 0.358924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008866 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008866 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022001 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014636 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022001 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014636 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011199 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020451 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010119 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017948 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010873 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011471 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011199 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020451 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010119 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017948 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010873 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011471 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020451 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017948 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011471 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011199 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010119 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010873 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020451 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017948 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011471 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011199 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010119 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010873 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024599 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013690 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013831 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013412 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016051 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015063 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012146 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009967 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009967 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009841 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024599 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013690 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013831 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013412 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016051 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015063 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013831 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.015991 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014249 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011181 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.033914 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010927 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031674 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008659 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013686 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020499 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016210 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.020984 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009163 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.015991 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014249 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011181 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.033914 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013265 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027217 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009063 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009926 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013831 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.033914 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013265 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027217 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009063 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009926 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018161 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016210 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016014 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011028 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.033914 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010927 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031674 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008659 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013686 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012146 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009967 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009967 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009841 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018161 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016210 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016014 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011028 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020499 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016210 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.020984 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.008370 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.718109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6026062645 16.3977505907 2 0.6224158301 16.9367962913 3 0.7153099676 19.4645743579 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.219901645769824 @@ 4 2 -112.200092080169057 @@ 4 3 -112.107197942660875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8599 % Double Excitation Contribution (+/-): 0.2295 % / 0.9106 % ||T1||/||T2|| : 9.3118 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 | 80 | | 0.541063 | | 2 3 | 2 1 | 81 | | 0.377885 | | 3 2 | 1 1 | 49 | | 0.541063 | | 3 2 | 2 1 | 50 | | 0.377885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008037 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005652 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008037 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005652 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004469 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005713 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005078 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005573 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005420 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008210 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004774 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004300 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007145 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005205 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004421 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008210 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004300 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007145 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004421 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005420 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004774 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005205 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005078 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005713 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005573 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004469 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004973 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007987 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010904 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006769 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006501 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006748 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006783 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006517 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005269 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007179 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005466 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007063 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004756 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006516 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005568 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005223 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005287 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004551 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005300 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005107 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007987 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010904 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006769 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006501 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006748 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006783 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006517 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005269 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007179 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005466 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007063 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005380 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006929 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007482 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004884 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006635 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005228 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016009 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005002 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015663 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004766 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006504 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010112 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006419 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010158 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006929 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007482 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004884 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006635 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005228 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012025 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011495 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004586 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005380 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012025 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008751 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011495 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005144 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004586 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007765 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007763 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008268 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016009 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005002 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015663 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004766 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006504 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004756 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006516 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005568 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005223 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005287 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004551 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005300 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005107 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007765 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007763 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008268 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008751 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010112 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006419 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010158 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.004271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6136 % Double Excitation Contribution (+/-): 0.2730 % / 2.1134 % ||T1||/||T2|| : 6.3956 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 | 80 | | 0.562239 | | 2 3 | 2 1 | 81 | | 0.365949 | | 3 2 | 1 1 | 49 | | -0.562239 | | 3 2 | 2 1 | 50 | | -0.365949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.049724 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.045571 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045571 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.035181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.1773 % / 1.2740 % ||T1||/||T2|| : 8.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032245 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.041164 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.029454 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.029329 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.029329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 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= 0.715310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602604 16.397694 2 0.622415 16.936773 3 0.715311 19.464599 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 -112.107197029537758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8599 % Double Excitation Contribution (+/-): 0.2295 % / 0.9106 % ||T1||/||T2|| : 9.3118 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 | 80 | | 0.541064 | | 2 3 | 2 1 | 81 | | 0.377885 | | 3 2 | 1 1 | 49 | | 0.541064 | | 3 2 | 2 1 | 50 | | 0.377885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008037 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005652 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008037 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005652 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004469 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005713 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005078 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005573 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005420 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008210 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004774 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004299 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007145 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005205 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004421 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008210 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004299 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007145 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004421 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005420 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004774 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005205 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005078 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005713 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005573 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004469 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004973 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007987 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010904 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006769 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006501 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006748 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006783 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006517 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005269 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007179 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005466 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007063 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004756 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006516 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005568 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005223 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005287 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004551 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005300 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005107 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007987 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010904 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006769 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006501 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006748 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006783 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006517 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005269 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007179 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005466 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007063 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005380 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006929 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007482 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004884 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006635 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005228 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016009 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005002 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015663 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004766 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006504 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010112 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006419 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010158 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006929 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007482 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004884 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006635 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005228 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012025 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011495 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004586 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005380 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012025 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008751 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011495 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005144 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004586 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007765 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007763 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008268 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016009 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005002 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015663 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004766 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006504 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004756 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006516 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005568 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005223 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005287 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004551 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005300 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005107 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007765 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007763 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008268 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008751 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010112 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006419 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010158 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.004271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6136 % Double Excitation Contribution (+/-): 0.2730 % / 2.1134 % ||T1||/||T2|| : 6.3956 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 | 80 | | 0.562239 | | 2 3 | 2 1 | 81 | | 0.365949 | | 3 2 | 1 1 | 49 | | -0.562239 | | 3 2 | 2 1 | 50 | | -0.365949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.049724 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.045571 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045571 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.035181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.1773 % / 1.2740 % ||T1||/||T2|| : 8.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032245 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.041164 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.029454 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.029329 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.029329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 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= 0.622415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602656 16.399114 2 0.622605 16.941934 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= 0.622605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602657 16.399118 2 0.622605 16.941936 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.199903203012582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.2280 % / 0.9056 % ||T1||/||T2|| : 9.3385 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 | 80 | | 0.541100 | | 2 3 | 2 1 | 81 | | 0.377899 | | 3 2 | 1 1 | 49 | | 0.541100 | | 3 2 | 2 1 | 50 | | 0.377899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008014 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005624 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008014 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005624 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004465 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005698 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005061 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005560 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005414 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008180 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004768 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004288 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007126 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005199 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004413 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008180 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004288 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007126 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004413 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005414 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004768 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005199 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005061 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005698 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005560 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004465 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004960 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007913 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010814 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006730 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006462 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006724 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006761 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006494 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005246 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007150 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005454 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007048 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004738 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006489 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005552 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005211 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005272 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004534 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005288 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005100 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007913 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010814 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006730 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006462 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006724 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006761 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006494 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005246 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007150 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005454 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007048 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005364 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006864 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007426 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004845 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006593 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005216 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015914 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.004988 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015616 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004761 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006499 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010066 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006397 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010134 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006864 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007426 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004845 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006593 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005216 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011941 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011455 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004582 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005364 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011941 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008713 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011455 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005128 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004582 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007725 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007733 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008246 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015914 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004988 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015616 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004761 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006499 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004738 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006489 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005552 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005211 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005272 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004534 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005288 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005100 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007725 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007733 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008246 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008713 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010066 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006397 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010134 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.004259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6410 % Double Excitation Contribution (+/-): 0.2711 % / 2.0880 % ||T1||/||T2|| : 6.4335 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 | 80 | | 0.562327 | | 2 3 | 2 1 | 81 | | 0.366019 | | 3 2 | 1 1 | 49 | | -0.562327 | | 3 2 | 2 1 | 50 | | -0.366019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.049103 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.045150 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045150 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.034919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030718 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602670 16.399497 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.219837456433083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8675 % Double Excitation Contribution (+/-): 0.2278 % / 0.9047 % ||T1||/||T2|| : 9.3436 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 | 80 | | 0.541103 | | 2 3 | 2 1 | 81 | | 0.377910 | | 3 2 | 1 1 | 49 | | 0.541103 | | 3 2 | 2 1 | 50 | | 0.377910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008007 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005619 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008007 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005619 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004464 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005695 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005058 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005558 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005412 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008175 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004767 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004287 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007122 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005198 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004411 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008175 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004287 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007122 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004411 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005412 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004767 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005198 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005058 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005695 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005558 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004464 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004959 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007902 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010800 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006723 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006456 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006719 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006757 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006489 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005242 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007145 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005451 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007045 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004734 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006483 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005549 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005209 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005269 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004531 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005287 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005099 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007902 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010800 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006723 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006456 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006719 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006757 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006489 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005242 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007145 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005451 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007045 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005362 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006855 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007417 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004839 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006586 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005213 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015898 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.004985 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015606 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004759 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006496 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010059 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006393 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010130 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006855 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007417 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004839 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006586 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005213 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011927 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011446 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004580 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005362 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011927 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008706 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011446 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005124 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004580 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007719 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007729 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008243 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015898 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004985 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015606 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004759 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006496 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004734 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006483 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005549 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005209 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005269 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004531 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005287 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005099 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007719 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007729 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008243 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008706 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010059 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006393 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010130 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.004257 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4560181234 Total MP2 energy: -112.8024689835 Total CC2 energy: -112.8047354012 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4544267 | 12.36558 | 99735.126 | 96.40 | | ^1A1 | 2 | 0.4978645 | 13.54758 | 109268.635 | 97.39 | | ^1A1 | 3 | 0.6391290 | 17.39159 | 140272.608 | 96.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4239802 | 11.53709 | 93052.904 | 99.27 | | ^3A1 | 2 | 0.4609222 | 12.54233 | 101160.732 | 99.17 | | ^3A1 | 3 | 0.5788715 | 15.75190 | 127047.610 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4130533 | 11.23975 | 90654.726 | 96.49 | | ^1B1 | 2 | 0.5300293 | 14.42283 | 116327.981 | 97.13 | | ^1B1 | 3 | 0.6353165 | 17.28784 | 139435.846 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3332158 | 9.06726 | 73132.405 | 99.44 | | ^3B1 | 2 | 0.4985640 | 13.56662 | 109422.140 | 99.14 | | ^3B1 | 3 | 0.5980026 | 16.27248 | 131246.401 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4130533 | 11.23975 | 90654.726 | 96.49 | | ^1B2 | 2 | 0.5300293 | 14.42283 | 116327.981 | 97.13 | | ^1B2 | 3 | 0.6353165 | 17.28784 | 139435.846 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3332158 | 9.06726 | 73132.405 | 99.44 | | ^3B2 | 2 | 0.4985640 | 13.56662 | 109422.140 | 99.14 | | ^3B2 | 3 | 0.5980026 | 16.27248 | 131246.401 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6369956 | 17.33353 | 139804.381 | 97.18 | | ^1A2 | 2 | 0.6441563 | 17.52838 | 141375.958 | 96.78 | | ^1A2 | 3 | 0.7373791 | 20.06511 | 161836.015 | 96.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6083065 | 16.55286 | 133507.845 | 99.21 | | ^3A2 | 2 | 0.6366567 | 17.32431 | 139729.988 | 98.98 | | ^3A2 | 3 | 0.7236626 | 19.69186 | 158825.588 | 99.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3503087261 2 ^1A1 -112.3068708608 3 ^1A1 -112.1656063650 1 ^3A1 -112.3807551710 2 ^3A1 -112.3438131857 3 ^3A1 -112.2258638917 1 ^1B1 -112.3916820742 2 ^1B1 -112.2747061177 3 ^1B1 -112.1694189359 1 ^3B1 -112.4715196448 2 ^3B1 -112.3061714416 3 ^3B1 -112.2067327939 1 ^1B2 -112.3916820742 2 ^1B2 -112.2747061177 3 ^1B2 -112.1694189359 1 ^3B2 -112.4715196448 2 ^3B2 -112.3061714416 3 ^3B2 -112.2067327939 1 ^1A2 -112.1677397673 2 ^1A2 -112.1605791351 3 ^1A2 -112.0673562528 1 ^3A2 -112.1964288934 2 ^3A2 -112.1680787257 3 ^3A2 -112.0810727701 Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8047354012 Total CCSD energy: -112.8101552024 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4532255 | 12.33289 | 99471.506 | 95.06 | | ^1A1 | 2 | 0.4944935 | 13.45585 | 108528.774 | 95.95 | | ^1A1 | 3 | 0.6383868 | 17.37139 | 140109.710 | 94.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4232517 | 11.51726 | 92893.011 | 99.02 | | ^3A1 | 2 | 0.4600361 | 12.51822 | 100966.262 | 98.92 | | ^3A1 | 3 | 0.5726429 | 15.58241 | 125680.583 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4095574 | 11.14462 | 89887.468 | 94.88 | | ^1B1 | 2 | 0.5288602 | 14.39102 | 116071.393 | 96.02 | | ^1B1 | 3 | 0.6397818 | 17.40935 | 140415.873 | 94.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3322169 | 9.04008 | 72913.179 | 99.21 | | ^3B1 | 2 | 0.4960105 | 13.49713 | 108861.722 | 98.80 | | ^3B1 | 3 | 0.6004248 | 16.33839 | 131778.019 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4095574 | 11.14462 | 89887.468 | 94.88 | | ^1B2 | 2 | 0.5288602 | 14.39102 | 116071.393 | 96.02 | | ^1B2 | 3 | 0.6397818 | 17.40935 | 140415.873 | 94.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3322169 | 9.04008 | 72913.179 | 99.21 | | ^3B2 | 2 | 0.4960105 | 13.49713 | 108861.722 | 98.80 | | ^3B2 | 3 | 0.6004248 | 16.33839 | 131778.019 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6327358 | 17.21762 | 138869.445 | 96.39 | | ^1A2 | 2 | 0.6347929 | 17.27359 | 139320.931 | 94.03 | | ^1A2 | 3 | 0.7289918 | 19.83688 | 159995.202 | 93.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6035281 | 16.42283 | 132459.095 | 99.07 | | ^3A2 | 2 | 0.6265796 | 17.05010 | 137518.320 | 98.28 | | ^3A2 | 3 | 0.7181090 | 19.54074 | 157606.713 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3569296693 2 ^1A1 -112.3156617173 3 ^1A1 -112.1717683877 1 ^3A1 -112.3869034959 2 ^3A1 -112.3501190602 3 ^3A1 -112.2375123255 1 ^1B1 -112.4005977601 2 ^1B1 -112.2812950183 3 ^1B1 -112.1703734061 1 ^3B1 -112.4779383096 2 ^3B1 -112.3141446957 3 ^3B1 -112.2097303626 1 ^1B2 -112.4005977601 2 ^1B2 -112.2812950183 3 ^1B2 -112.1703734061 1 ^3B2 -112.4779383096 2 ^3B2 -112.3141446957 3 ^3B2 -112.2097303626 1 ^1A2 -112.1774194508 2 ^1A2 -112.1753623267 3 ^1A2 -112.0811634143 1 ^3A2 -112.2066271522 2 ^3A2 -112.1835756295 3 ^3A2 -112.0920461748 Total SCF energy: -112.4560181234 Total RSTAR energy: -112.8101552024 Total CC3 energy: -112.8225079103 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4494630 | 12.23051 | 98645.729 | 93.94 | | ^1A1 | 2 | 0.4914925 | 13.37419 | 107870.136 | 95.30 | | ^1A1 | 3 | 0.6345254 | 17.26631 | 139262.219 | 93.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4203759 | 11.43901 | 92261.834 | 98.80 | | ^3A1 | 2 | 0.4577277 | 12.45540 | 100459.618 | 98.70 | | ^3A1 | 3 | 0.5725127 | 15.57886 | 125652.018 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4069326 | 11.07320 | 89311.373 | 93.92 | | ^1B1 | 2 | 0.5262025 | 14.31870 | 115488.090 | 95.17 | | ^1B1 | 3 | 0.6375996 | 17.34997 | 139936.927 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3311529 | 9.01113 | 72679.655 | 99.07 | | ^3B1 | 2 | 0.4934894 | 13.42853 | 108308.402 | 98.54 | | ^3B1 | 3 | 0.5992871 | 16.30743 | 131528.315 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4069326 | 11.07320 | 89311.373 | 93.92 | | ^1B2 | 2 | 0.5262025 | 14.31870 | 115488.090 | 95.17 | | ^1B2 | 3 | 0.6375996 | 17.34997 | 139936.927 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3311529 | 9.01113 | 72679.655 | 99.07 | | ^3B2 | 2 | 0.4934894 | 13.42853 | 108308.402 | 98.54 | | ^3B2 | 3 | 0.5992871 | 16.30743 | 131528.315 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6304477 | 17.15536 | 138367.279 | 95.62 | | ^1A2 | 2 | 0.6308765 | 17.16702 | 138461.385 | 91.94 | | ^1A2 | 3 | 0.7229849 | 19.67342 | 158676.845 | 89.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6026705 | 16.39950 | 132270.874 | 98.87 | | ^3A2 | 2 | 0.6226047 | 16.94194 | 136645.937 | 97.64 | | ^3A2 | 3 | 0.7153109 | 19.46460 | 156992.590 | 98.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3730448913 2 ^1A1 -112.3310154033 3 ^1A1 -112.1879825459 1 ^3A1 -112.4021320579 2 ^3A1 -112.3647802079 3 ^3A1 -112.2499951854 1 ^1B1 -112.4155753495 2 ^1B1 -112.2963054484 3 ^1B1 -112.1849083526 1 ^3B1 -112.4913550336 2 ^3B1 -112.3290185155 3 ^3B1 -112.2232208086 1 ^1B2 -112.4155753495 2 ^1B2 -112.2963054484 3 ^1B2 -112.1849083526 1 ^3B2 -112.4913550336 2 ^3B2 -112.3290185155 3 ^3B2 -112.2232208086 1 ^1A2 -112.1920601924 2 ^1A2 -112.1916314133 3 ^1A2 -112.0995230011 1 ^3A2 -112.2198374564 2 ^3A2 -112.1999032030 3 ^3A2 -112.1071970295 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 42938.616 10783.376 Date and time (Linux) : Wed Jan 22 18:14:55 2020 Host name : nazare081.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 55 minutes 49 seconds Total wall time used in DALTON: 2 hours 59 minutes 46 seconds Date and time (Linux) : Wed Jan 22 18:14:55 2020 Host name : nazare081.cluster