************************************************************************ *************** 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 1.700 ******************************************************************* *********** 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 0.72870377 Isotope 1 6 : 0.00000000 0.00000000 -0.97129623 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 -0.9712962336 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.548609 0.000000 1.000000 0.000000 IC 5.548609 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 91082.11 MHz ( 3.038172 cm-1) @ Nuclear repulsion energy : 28.235294117647 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 0.00185273 0.00470917 0.01570809 Time used in DERHAM is 0.20 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 6.71 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 -20.692551 -11.371830 -1.669350 -0.785634 -0.405663 -0.079872 Huckel EWMO eigenvalues for symmetry : 2 -0.769999 -0.253101 Huckel EWMO eigenvalues for symmetry : 3 -0.769999 -0.253101 ********************************************************************** *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 -112.082742686 3.91D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.996755 @ MULPOP C -0.04; O 0.04; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.573904026 1.02D+00 -4.91D-01 5 1 1 0 Virial theorem: -V/T = 1.971105 @ MULPOP C 0.04; O -0.04; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.604989610 2.08D-01 -3.11D-02 5 1 1 0 Virial theorem: -V/T = 1.982990 @ MULPOP C -0.10; O 0.10; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.607665363 9.24D-02 -2.68D-03 5 1 1 0 Virial theorem: -V/T = 1.981457 @ MULPOP C -0.09; O 0.09; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.608071548 1.82D-02 -4.06D-04 5 1 1 0 Virial theorem: -V/T = 1.982188 @ MULPOP C -0.13; O 0.13; ----------------------------------------------------------------------------- @ 6 -112.608097797 2.20D-03 -2.62D-05 5 1 1 0 Virial theorem: -V/T = 1.982133 @ MULPOP C -0.13; O 0.13; ----------------------------------------------------------------------------- @ 7 -112.608098404 2.52D-04 -6.07D-07 5 1 1 0 Virial theorem: -V/T = 1.982143 @ MULPOP C -0.13; O 0.13; ----------------------------------------------------------------------------- @ 8 -112.608098412 4.42D-05 -8.22D-09 5 1 1 0 Virial theorem: -V/T = 1.982143 @ MULPOP C -0.13; O 0.13; ----------------------------------------------------------------------------- @ 9 -112.608098413 6.72D-06 -2.50D-10 5 1 1 0 Virial theorem: -V/T = 1.982143 @ MULPOP C -0.13; O 0.13; ----------------------------------------------------------------------------- @ 10 -112.608098413 1.05D-06 -3.95D-12 5 1 1 0 Virial theorem: -V/T = 1.982143 @ MULPOP C -0.13; O 0.13; ----------------------------------------------------------------------------- @ 11 -112.608098413 3.39D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.608098412526 3.39D-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 -20.64458287 -11.25891741 -1.68008053 -0.82208142 -0.51970853 0.19599165 0.23603889 0.39708942 0.56855064 0.71391948 0.76129089 0.85015283 1.15075765 1.33915891 1.46412986 1.75540400 1.81205239 1.92128613 2.13511916 2.20449777 2.40929180 2.55550332 3.52652721 3.79164855 3.83853920 2 B1 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780 0.98390210 1.60433020 1.88386356 2.00030229 2.22752944 2.31973088 3.05548686 3.51146590 3.99515157 4.27010607 5.12840832 5.19735659 5.49464703 6.21267099 6.41467525 6.69095163 3 B2 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780 0.98390210 1.60433020 1.88386356 2.00030229 2.22752944 2.31973088 3.05548686 3.51146590 3.99515157 4.27010607 5.12840832 5.19735659 5.49464703 6.21267099 6.41467525 6.69095163 4 A2 0.56855064 1.33915891 1.75540400 2.20449777 3.79164855 4.05661358 4.27300059 5.08212408 5.96894842 7.06016705 7.49293877 9.29354950 11.17586881 11.88140128 12.63867161 22.03814433 E(LUMO) : 0.18205878 au (symmetry 2) - E(HOMO) : -0.51970853 au (symmetry 1) ------------------------------------------ gap : 0.70176731 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.987 1.093 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.608098412526 @ Nuclear repulsion: 28.235294117647 @ Electronic energy: -140.843392530173 @ Final gradient norm: 0.000000339176 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 0.0004 1.0034 -0.0218 -0.0057 -0.0031 0.0037 -0.0026 2 C :s 0.0012 0.0245 0.5875 0.4337 0.6021 -0.1299 0.2895 3 C :s -0.0015 0.0003 -0.0117 0.0002 -0.0359 -0.7109 1.4789 4 C :s -0.0026 -0.0123 -0.1769 -0.0327 0.1236 3.1147 4.2886 5 C :s -0.0004 -0.0082 -0.1466 -0.1467 0.2720 5.5249 -3.6819 6 C :pz 0.0009 0.0215 0.5388 0.3672 -0.7299 0.0931 -0.2252 7 C :pz -0.0019 -0.0130 -0.0364 -0.0066 0.0033 -0.1124 -0.2179 8 C :pz 0.0017 -0.0021 -0.2028 -0.1067 0.1898 2.9418 3.7422 9 C :pz -0.0002 -0.0053 -0.1295 -0.1060 0.1028 1.8879 2.0435 10 C :dxx -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322 11 C :dyy -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322 12 C :dzz 0.0003 0.0005 0.0189 0.0131 -0.0069 0.0339 -0.0247 13 C :dxx 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128 14 C :dyy 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128 15 C :dzz -0.0016 -0.0059 -0.0148 -0.0080 -0.0007 -0.1318 0.5731 16 C :dxx 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202 17 C :dyy 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202 18 C :dzz 0.0003 0.0009 0.0039 0.0058 -0.0042 0.0876 1.9156 21 C :fzzz 0.0000 0.0003 0.0036 0.0018 -0.0014 -0.0061 0.0189 22 C :fxxz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941 23 C :fyyz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941 24 C :fzzz -0.0004 -0.0015 0.0035 0.0029 -0.0072 -0.1073 -0.0833 26 C :g500 -0.0000 -0.0005 -0.0011 -0.0005 0.0014 0.0044 -0.0194 27 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288 29 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288 30 C :g500 0.0001 0.0004 0.0034 0.0024 -0.0011 0.0124 -0.0070 31 O :s 1.0021 -0.0011 -0.0120 0.0023 -0.0013 -0.0386 -0.0213 32 O :s 0.0115 0.0078 0.8325 -0.4174 -0.1675 -0.3468 -0.1723 33 O :s 0.0004 -0.0023 -0.0032 -0.0074 0.0094 0.4825 0.1101 34 O :s -0.0001 0.0079 -0.1083 -0.1191 0.0258 -0.3922 -0.7769 35 O :s -0.0056 -0.0062 -0.1496 -0.1218 -0.1170 -8.3015 -8.2337 36 O :pz -0.0089 -0.0067 -0.3688 -0.8724 0.2170 -0.1317 -0.0000 37 O :pz 0.0048 0.0015 0.0034 -0.0099 0.0091 -0.1544 -0.1529 38 O :pz -0.0014 -0.0007 0.1428 0.2044 -0.0873 1.2478 1.6467 39 O :pz 0.0023 0.0022 0.0798 0.0838 0.0006 1.2537 1.7849 40 O :dxx -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070 41 O :dyy -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070 43 O :dxx 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138 44 O :dyy 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138 45 O :dzz 0.0010 0.0022 0.0081 0.0114 -0.0051 0.0553 -0.0496 46 O :dxx 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795 47 O :dyy 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795 48 O :dzz 0.0009 0.0007 0.0041 -0.0158 0.0097 0.2918 0.1032 52 O :fxxz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105 53 O :fyyz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105 54 O :fzzz 0.0003 -0.0004 -0.0079 -0.0126 0.0070 -0.0663 -0.1074 56 O :g500 -0.0002 0.0000 0.0008 -0.0004 0.0000 0.0126 0.0048 Orbital 8 9 10 11 12 13 14 1 C :s -0.0060 0.0000 -0.0065 0.0011 0.0248 0.0335 0.0000 2 C :s -0.1097 0.0000 -0.0933 0.0808 0.6752 0.1634 0.0000 3 C :s -1.1192 0.0000 1.5952 0.2591 -3.7828 0.3046 0.0000 4 C :s -11.2316 0.0000 -3.9011 2.6528 -5.7212 22.8401 0.0000 5 C :s 1.1089 -0.0000 -5.6774 1.8986 5.4931 1.2908 -0.0000 6 C :pz -0.0352 0.0000 0.0897 0.1223 -0.4748 -0.5700 0.0000 7 C :pz 0.8497 0.0000 -0.3813 -1.1172 1.1015 -3.7622 0.0000 8 C :pz -12.0560 0.0000 -1.1566 3.1311 -10.5030 32.6179 0.0000 9 C :pz 0.2734 -0.0000 -2.6337 0.8879 -1.4146 1.1393 -0.0000 10 C :dxx -0.0069 -0.2026 0.0181 0.0214 0.0677 0.0390 -0.0884 11 C :dyy -0.0069 0.2026 0.0181 0.0214 0.0677 0.0390 0.0884 12 C :dzz 0.0005 -0.0000 -0.0962 -0.0267 0.0900 -0.0693 -0.0000 13 C :dxx 0.0684 1.0470 0.1599 -0.0478 -0.7103 -0.3514 0.5083 14 C :dyy 0.0684 -1.0470 0.1599 -0.0478 -0.7103 -0.3514 -0.5083 15 C :dzz -0.7742 0.0000 0.3163 -0.1327 -1.5834 1.6083 0.0000 16 C :dxx -0.8707 -0.6519 1.0752 1.0540 -2.4640 0.9444 -0.4230 17 C :dyy -0.8707 0.6519 1.0752 1.0540 -2.4640 0.9444 0.4230 18 C :dzz -2.1222 0.0000 -0.8521 -0.2877 -4.2966 4.7008 0.0000 19 C :fxxz 0.0447 0.0010 -0.0008 -0.0048 0.0199 -0.1017 -0.0107 20 C :fyyz 0.0447 -0.0010 -0.0008 -0.0048 0.0199 -0.1017 0.0107 21 C :fzzz 0.0042 0.0000 -0.0178 -0.0327 -0.0450 -0.0030 0.0000 22 C :fxxz 0.7615 -0.0227 -0.0242 -0.3613 0.6294 -2.2573 -0.0295 23 C :fyyz 0.7615 0.0227 -0.0242 -0.3613 0.6294 -2.2573 0.0295 24 C :fzzz 0.6271 0.0000 -0.2693 -0.5117 0.3614 -1.7731 0.0000 25 C :g500 -0.0066 -0.0973 0.0120 0.0075 0.0149 0.0155 -0.0453 26 C :g500 -0.0132 0.0000 0.0239 0.0151 0.0299 0.0310 0.0000 27 C :g500 0.0222 -0.0998 -0.0119 0.0273 0.0758 -0.0622 -0.0659 28 C :g500 -0.0066 0.0973 0.0120 0.0075 0.0149 0.0155 0.0453 29 C :g500 0.0222 0.0998 -0.0119 0.0273 0.0758 -0.0622 0.0659 30 C :g500 0.0174 -0.0000 -0.0420 -0.0030 0.0281 -0.0327 -0.0000 31 O :s -0.0148 -0.0000 0.0612 -0.1217 0.0240 -0.0071 0.0000 32 O :s -0.0242 -0.0000 -0.1099 -0.2487 0.0332 -0.0104 0.0000 33 O :s 0.0625 0.0000 -0.6130 1.8225 0.1234 -0.2006 -0.0000 34 O :s 2.9744 -0.0000 1.0025 4.4372 1.9546 -6.9753 -0.0000 35 O :s 12.1180 -0.0000 10.3802 -17.5743 15.4861 -27.6406 -0.0000 36 O :pz 0.2240 0.0000 0.0035 0.1539 -0.0004 0.4876 0.0000 37 O :pz 0.2769 -0.0000 0.4038 0.2635 0.3312 -0.7568 -0.0000 38 O :pz -3.4282 0.0000 -2.6238 -1.5801 -3.6416 8.1381 0.0000 39 O :pz -5.4350 0.0000 0.5035 3.8224 -3.1594 6.3452 0.0000 40 O :dxx 0.0023 -0.0031 -0.0248 0.0495 -0.0065 0.0082 0.0389 41 O :dyy 0.0023 0.0031 -0.0248 0.0495 -0.0065 0.0082 -0.0389 42 O :dzz 0.0135 0.0000 -0.0259 0.0477 -0.0157 -0.0104 -0.0000 43 O :dxx 0.0136 -0.0049 -0.0464 0.1215 -0.0131 0.0018 -0.1092 44 O :dyy 0.0136 0.0049 -0.0464 0.1215 -0.0131 0.0018 0.1092 45 O :dzz 0.0177 -0.0000 -0.0127 0.2291 0.1849 -0.1844 -0.0000 46 O :dxx 0.0889 -0.0052 -0.5497 1.9349 -0.1038 -0.2284 0.6435 47 O :dyy 0.0889 0.0052 -0.5497 1.9349 -0.1038 -0.2284 -0.6435 48 O :dzz 0.7393 -0.0000 -0.7871 1.7363 -0.0783 -0.8560 -0.0000 49 O :fxxz 0.0032 0.0009 0.0120 0.0065 0.0096 -0.0158 0.0007 50 O :fyyz 0.0032 -0.0009 0.0120 0.0065 0.0096 -0.0158 -0.0007 52 O :fxxz 0.1771 -0.0038 0.2064 0.1368 0.2441 -0.4541 -0.0459 53 O :fyyz 0.1771 0.0038 0.2064 0.1368 0.2441 -0.4541 0.0459 54 O :fzzz 0.1089 0.0000 0.2387 0.1387 0.2655 -0.4334 -0.0000 55 O :g500 -0.0018 -0.0006 -0.0082 0.0189 -0.0015 0.0043 0.0065 56 O :g500 -0.0036 0.0000 -0.0163 0.0378 -0.0029 0.0085 0.0000 57 O :g500 0.0072 -0.0010 -0.0168 0.0306 -0.0022 -0.0059 0.0145 58 O :g500 -0.0018 0.0006 -0.0082 0.0189 -0.0015 0.0043 -0.0065 59 O :g500 0.0072 0.0010 -0.0168 0.0306 -0.0022 -0.0059 -0.0145 60 O :g500 0.0131 0.0000 -0.0059 0.0175 -0.0081 -0.0103 -0.0000 Orbital 15 1 C :s -0.0438 2 C :s -0.5037 3 C :s 4.0934 4 C :s -4.2800 5 C :s -1.4291 6 C :pz -0.8597 7 C :pz 1.2070 8 C :pz -3.4450 9 C :pz -0.8456 12 C :dzz 0.0813 13 C :dxx 0.2706 14 C :dyy 0.2706 16 C :dxx 0.8624 17 C :dyy 0.8624 18 C :dzz -1.4803 21 C :fzzz -0.0583 22 C :fxxz 0.1418 23 C :fyyz 0.1418 24 C :fzzz -0.3290 26 C :g500 0.0140 27 C :g500 0.0530 29 C :g500 0.0530 30 C :g500 -0.0101 32 O :s 0.2806 33 O :s 1.1999 34 O :s 2.5777 35 O :s -0.0855 36 O :pz -0.2978 37 O :pz 0.4869 38 O :pz -2.1506 39 O :pz 2.3010 40 O :dxx 0.0246 41 O :dyy 0.0246 42 O :dzz -0.0451 43 O :dxx 0.0577 44 O :dyy 0.0577 45 O :dzz 0.3387 46 O :dxx 1.2163 47 O :dyy 1.2163 48 O :dzz -1.0134 49 O :fxxz 0.0180 50 O :fyyz 0.0180 52 O :fxxz 0.2245 53 O :fyyz 0.2245 54 O :fzzz 0.4759 55 O :g500 0.0127 56 O :g500 0.0254 58 O :g500 0.0127 60 O :g500 -0.0278 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864 2 C :px -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442 3 C :px -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452 4 C :px -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080 5 C :dxz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245 6 C :dxz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917 7 C :dxz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070 8 C :fxxx -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291 9 C :fxyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291 10 C :fxzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275 11 C :fxxx 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463 12 C :fxyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463 13 C :fxzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213 14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691 15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691 16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120 17 O :px 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055 18 O :px -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875 19 O :px -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281 20 O :px -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635 21 O :dxz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781 22 O :dxz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194 23 O :dxz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459 24 O :fxxx 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168 25 O :fxyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168 26 O :fxzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164 27 O :fxxx -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523 28 O :fxyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523 29 O :fxzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255 30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224 31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224 32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589 Orbital 8 9 10 11 1 C :px -0.0000 0.2791 0.1060 0.9340 2 C :px 0.0000 -0.2537 -0.7177 -2.6629 3 C :px 0.0000 -0.4855 1.1933 12.2069 4 C :px 0.0000 -0.2181 0.2843 -1.0965 5 C :dxz 0.0000 -0.7007 0.1923 0.2549 6 C :dxz -0.0000 3.9480 -1.6484 -1.5529 7 C :dxz 0.0000 -1.8244 0.3991 0.4875 8 C :fxxx 0.0235 -0.0113 0.0077 -0.0964 9 C :fxyy -0.0704 -0.0113 0.0077 -0.0964 10 C :fxzz -0.0000 -0.0601 -0.1276 -0.1083 11 C :fxxx -0.2145 -0.0797 -0.4458 -1.7180 12 C :fxyy 0.6435 -0.0797 -0.4458 -1.7180 13 C :fxzz -0.0000 -0.6672 0.4579 -1.7496 14 C :g500 -0.0033 -0.3365 0.1210 0.1236 15 C :g500 0.0100 -0.3365 0.1210 0.1236 16 C :g500 0.0000 -0.4340 0.1329 0.1195 17 O :px 0.0000 -0.5773 -0.1885 0.0796 18 O :px -0.0000 -2.9260 -2.8016 0.7165 19 O :px 0.0000 12.1509 9.5477 -2.2011 20 O :px -0.0000 0.0964 -0.9399 -0.3209 21 O :dxz 0.0000 -0.0276 -0.0385 0.0128 22 O :dxz -0.0000 -0.0629 0.1427 -0.0701 23 O :dxz 0.0000 -0.4015 -1.0554 0.0464 24 O :fxxx -0.0000 -0.0485 -0.0416 0.0093 25 O :fxyy 0.0001 -0.0485 -0.0416 0.0093 26 O :fxzz -0.0000 -0.0368 -0.0284 0.0172 27 O :fxxx -0.0040 -1.2731 -1.1512 0.2893 28 O :fxyy 0.0121 -1.2731 -1.1512 0.2893 29 O :fxzz -0.0000 -1.2387 -1.0714 0.3468 30 O :g500 -0.0016 -0.0276 0.0060 0.0054 31 O :g500 0.0049 -0.0276 0.0060 0.0054 32 O :g500 0.0000 -0.0184 -0.0288 -0.0024 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864 2 C :py -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442 3 C :py -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452 4 C :py -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080 5 C :dyz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245 6 C :dyz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917 7 C :dyz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070 8 C :fxxy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291 9 C :fyyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291 10 C :fyzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275 11 C :fxxy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463 12 C :fyyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463 13 C :fyzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213 14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691 15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691 16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120 17 O :py 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055 18 O :py -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875 19 O :py -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281 20 O :py -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635 21 O :dyz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781 22 O :dyz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194 23 O :dyz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459 24 O :fxxy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168 25 O :fyyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168 26 O :fyzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164 27 O :fxxy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523 28 O :fyyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523 29 O :fyzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255 30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224 31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224 32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589 Orbital 8 9 10 11 1 C :py -0.0000 0.2791 0.1060 0.9340 2 C :py 0.0000 -0.2537 -0.7177 -2.6629 3 C :py 0.0000 -0.4855 1.1933 12.2069 4 C :py 0.0000 -0.2181 0.2843 -1.0965 5 C :dyz 0.0000 -0.7007 0.1923 0.2549 6 C :dyz -0.0000 3.9480 -1.6484 -1.5529 7 C :dyz 0.0000 -1.8244 0.3991 0.4875 8 C :fxxy -0.0704 -0.0113 0.0077 -0.0964 9 C :fyyy 0.0235 -0.0113 0.0077 -0.0964 10 C :fyzz -0.0000 -0.0601 -0.1276 -0.1083 11 C :fxxy 0.6435 -0.0797 -0.4458 -1.7180 12 C :fyyy -0.2145 -0.0797 -0.4458 -1.7180 13 C :fyzz -0.0000 -0.6672 0.4579 -1.7496 14 C :g500 0.0100 -0.3365 0.1210 0.1236 15 C :g500 -0.0033 -0.3365 0.1210 0.1236 16 C :g500 0.0000 -0.4340 0.1329 0.1195 17 O :py 0.0000 -0.5773 -0.1885 0.0796 18 O :py 0.0000 -2.9260 -2.8016 0.7165 19 O :py -0.0000 12.1509 9.5477 -2.2011 20 O :py -0.0000 0.0964 -0.9399 -0.3209 21 O :dyz 0.0000 -0.0276 -0.0385 0.0128 22 O :dyz -0.0000 -0.0629 0.1427 -0.0701 23 O :dyz 0.0000 -0.4015 -1.0554 0.0464 24 O :fxxy 0.0001 -0.0485 -0.0416 0.0093 25 O :fyyy -0.0000 -0.0485 -0.0416 0.0093 26 O :fyzz -0.0000 -0.0368 -0.0284 0.0172 27 O :fxxy 0.0121 -1.2731 -1.1512 0.2893 28 O :fyyy -0.0040 -1.2731 -1.1512 0.2893 29 O :fyzz -0.0000 -1.2387 -1.0714 0.3468 30 O :g500 0.0049 -0.0276 0.0060 0.0054 31 O :g500 -0.0016 -0.0276 0.0060 0.0054 32 O :g500 0.0000 -0.0184 -0.0288 -0.0024 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4052 -0.1767 1.1585 0.2209 -2.5737 -0.8159 0.1239 2 C :dxy -2.0941 1.0166 -6.9543 -1.5318 11.8107 3.7826 -1.6681 3 C :dxy 1.3038 -0.8460 1.0475 -0.4176 -1.0850 0.0103 -0.2413 4 C :fxyz -0.0021 -0.0214 -0.0254 0.0575 -0.0632 0.1778 -0.0544 5 C :fxyz 0.0454 -0.0590 0.0967 -1.7227 0.1149 0.1617 -1.1957 6 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594 7 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594 8 C :g500 0.1996 -0.1318 0.5947 -0.0166 -1.2914 -0.2081 -0.1084 9 O :dxy 0.0062 0.0777 0.0188 0.0106 -0.0079 0.0038 0.0236 10 O :dxy 0.0098 -0.2183 -0.1263 -0.0536 -0.2382 0.9073 -0.1011 11 O :dxy 0.0105 1.2869 0.3340 1.5725 0.1058 -1.0462 1.4158 12 O :fxyz -0.0018 0.0013 0.0019 0.0242 0.0069 -0.0044 0.1003 13 O :fxyz 0.0077 -0.0918 0.0310 -0.3389 -0.0045 0.2813 -1.7739 14 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121 15 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121 16 O :g500 0.0019 0.0290 0.0124 0.0375 -0.0113 -0.0301 0.0581 Orbital 8 9 10 1 C :dxy 0.0000 -0.1856 -0.3269 2 C :dxy -0.0000 1.4007 3.9097 3 C :dxy 0.0000 0.2059 -0.0899 4 C :fxyz 0.0000 -0.4945 1.0808 5 C :fxyz -0.0000 1.2103 0.5057 6 C :g500 -0.2875 -0.1991 -0.4488 7 C :g500 0.2875 -0.1991 -0.4488 8 C :g500 -0.0000 0.7673 0.3299 9 O :dxy 0.0000 -0.0926 -0.2074 10 O :dxy -0.0000 0.0154 0.1691 11 O :dxy 0.0000 -0.9786 -0.7054 12 O :fxyz -0.0000 0.0390 -0.0828 13 O :fxyz -0.0000 0.7259 1.1692 14 O :g500 -0.0089 -0.0539 -0.1200 15 O :g500 0.0089 -0.0539 -0.1200 16 O :g500 0.0000 -0.1917 -0.1070 Total CPU time used in SIRIUS : 3.14 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 -20.6446 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2589 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 : -112.9601479532222754 Iter. 1: Coupled cluster CC2 energy : -112.9600466688297331 Iter. 2: Coupled cluster CC2 energy : -112.9626474899251036 Iter. 3: Coupled cluster CC2 energy : -112.9630579519686222 Iter. 4: Coupled cluster CC2 energy : -112.9629867735159934 Iter. 5: Coupled cluster CC2 energy : -112.9629845337825316 Iter. 6: Coupled cluster CC2 energy : -112.9629863029469874 Iter. 7: Coupled cluster CC2 energy : -112.9629863513161467 Iter. 8: Coupled cluster CC2 energy : -112.9629862753770766 Iter. 9: Coupled cluster CC2 energy : -112.9629862769423596 CC2 energy converged to within 0.10D-07 is -112.962986276942 Final 2-norm of the CC vector function: 5.20648600D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6080984125 Total MP2 energy: -112.9601479532 Total CC2 energy: -112.9629862769 +--------------------------------------------+ ! 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 0.4599926774 12.5170374776 2 0.5014587918 13.6453878481 3 0.6432382094 17.5034020533 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.502993599576754 @@ 1 2 -112.461527485180653 @@ 1 3 -112.319748067586346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2429 % Double Excitation Contribution : 3.7571 % ||T1||/||T2|| : 5.0613 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 | | 0.966770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065042 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066660 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.047175 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.069544 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.069544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2629 % Double Excitation Contribution : 2.7371 % ||T1||/||T2|| : 5.9611 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 | | 0.967683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.047010 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082305 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.044413 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.045838 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.045838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8862 % Double Excitation Contribution : 4.1138 % ||T1||/||T2|| : 4.8279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.301296 | | 1 1 | 3 3 | 113 | | 0.857434 | | 2 2 | 1 1 | 166 | | -0.225920 | | 3 3 | 1 1 | 197 | | -0.225920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053254 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.068371 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.048108 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.064186 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.064186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040565 -------------------------- 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 0.4293817192 11.6840709326 2 0.4651499530 12.6573740863 3 0.5222104431 14.2100690048 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.533604557790568 @@ 1 2 -112.497836323943432 @@ 1 3 -112.440775833873090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2074 % Double Excitation Contribution (+/-): 0.2103 % / 0.5823 % ||T1||/||T2|| : 11.1880 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 | | 0.841668 | | 1 1 | 2 3 | 112 | | -0.495526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.018211 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.020640 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.017999 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027129 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.017999 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1449 % Double Excitation Contribution (+/-): 0.1998 % / 0.6552 % ||T1||/||T2|| : 10.7680 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 | | 0.487848 | | 1 1 | 2 3 | 112 | | 0.829658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039358 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022931 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.019048 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.020394 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.019048 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.020394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2660 % Double Excitation Contribution (+/-): 0.2904 % / 0.4435 % ||T1||/||T2|| : 11.6293 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 | | 0.540599 | | 2 2 | 2 1 | 167 | | 0.380960 | | 3 3 | 1 1 | 197 | | 0.540599 | | 3 3 | 2 1 | 198 | | 0.380960 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.021647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017135 ******************************************************************************* -------------------------- 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 0.4006372252 10.9018934633 2 0.5257443417 14.3062312791 3 0.6133734448 16.6907404713 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.562349051757877 @@ 2 2 -112.437241935209869 @@ 2 3 -112.349612832119774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4802 % Double Excitation Contribution : 3.5198 % ||T1||/||T2|| : 5.2355 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 | | 0.907052 | | 2 1 | 2 3 | 64 | | 0.319100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053133 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061120 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.042515 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.045179 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.047922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9090 % Double Excitation Contribution : 3.0910 % ||T1||/||T2|| : 5.5992 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 | | -0.339409 | | 2 1 | 2 3 | 64 | | 0.899454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051376 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065378 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.053988 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.041792 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.035191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8921 % Double Excitation Contribution : 5.1079 % ||T1||/||T2|| : 4.3102 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 | | 0.847323 | | 2 1 | 2 2 | 33 | | 0.400493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064793 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049416 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076910 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.047756 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.051225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045201 ******************************************************************************* -------------------------- 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 0.3141029561 8.5471762198 2 0.5022059785 13.6657198330 3 0.5707684030 15.5313983082 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.648883320847247 @@ 2 2 -112.460780298460776 @@ 2 3 -112.392217873968661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4192 % Double Excitation Contribution (+/-): 0.1379 % / 0.4429 % ||T1||/||T2|| : 13.0834 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 | | 0.802183 | | 2 1 | 2 3 | 64 | | 0.542905 | | 2 1 | 3 3 | 65 | | -0.215975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018260 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.017529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.2106 % / 0.6934 % ||T1||/||T2|| : 10.4700 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 | | -0.563958 | | 2 1 | 2 3 | 64 | | 0.797693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021174 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.019481 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.019062 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.025464 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022826 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.4420 % / 1.0478 % ||T1||/||T2|| : 8.1315 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 | | 0.803604 | | 2 1 | 2 2 | 33 | | 0.518515 | | 2 1 | 3 2 | 34 | | -0.212965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.029035 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.024808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 ******************************************************************************* -------------------------- 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 0.4006372252 10.9018934633 2 0.5257443417 14.3062312791 3 0.6133734448 16.6907404713 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.562349051757920 @@ 3 2 -112.437241935209954 @@ 3 3 -112.349612832119774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4802 % Double Excitation Contribution : 3.5198 % ||T1||/||T2|| : 5.2355 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 | | 0.907052 | | 3 1 | 2 3 | 64 | | 0.319100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053133 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061120 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.042515 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.047922 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9090 % Double Excitation Contribution : 3.0910 % ||T1||/||T2|| : 5.5992 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 | | -0.339409 | | 3 1 | 2 3 | 64 | | 0.899454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051376 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065378 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.041792 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.053988 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.035191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8921 % Double Excitation Contribution : 5.1079 % ||T1||/||T2|| : 4.3102 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 | | 0.847323 | | 3 1 | 2 2 | 33 | | 0.400493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076910 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.047756 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.051225 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064793 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.049416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045201 ******************************************************************************* -------------------------- 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 0.3141029561 8.5471762198 2 0.5022059785 13.6657198330 3 0.5707684030 15.5313983082 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.648883320847247 @@ 3 2 -112.460780298460918 @@ 3 3 -112.392217873968661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4192 % Double Excitation Contribution (+/-): 0.1379 % / 0.4429 % ||T1||/||T2|| : 13.0834 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 | | 0.802183 | | 3 1 | 2 3 | 64 | | 0.542905 | | 3 1 | 3 3 | 65 | | -0.215975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018260 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.017529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.2106 % / 0.6934 % ||T1||/||T2|| : 10.4700 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 | | -0.563958 | | 3 1 | 2 3 | 64 | | 0.797693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021174 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025464 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.019062 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.019481 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022826 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.4420 % / 1.0478 % ||T1||/||T2|| : 8.1315 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 | | 0.803604 | | 3 1 | 2 2 | 33 | | 0.518515 | | 3 1 | 3 2 | 34 | | -0.212965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024808 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.029035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 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 0.5810556538 15.8113286416 2 0.5898248074 16.0499494516 3 0.7375013455 20.0684324680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.381930623190883 @@ 4 2 -112.373161469510777 @@ 4 3 -112.225484931432916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1447 % Double Excitation Contribution : 2.8553 % ||T1||/||T2|| : 5.8329 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 | | -0.572704 | | 2 3 | 2 1 | 81 | | -0.358557 | | 3 2 | 1 1 | 49 | | 0.572704 | | 3 2 | 2 1 | 50 | | 0.358557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.007453 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.007453 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007573 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010421 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014161 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.007909 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010043 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.008127 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007573 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010421 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.014161 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.007909 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010043 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008127 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007573 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.014161 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010043 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010421 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.007909 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008127 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007573 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.014161 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010043 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010421 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.007909 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.008127 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.008258 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013166 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.009207 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.007771 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010275 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.008930 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.011073 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.008050 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.007261 | | 4 1 1 1 | 6 50 2 2 | 22 105 | 38358 | 0.007198 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.007381 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.008196 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.008258 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013166 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009207 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.007771 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.010275 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.008930 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.011073 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.007771 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013160 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.012804 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.007311 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.010262 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.031252 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.007944 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.026681 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.011601 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.017060 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.013173 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015634 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.006949 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013160 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.012804 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.007311 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.010262 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.031252 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.010354 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.023857 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.007025 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009001 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.007771 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031252 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.010354 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.023857 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | -0.007025 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009001 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.014650 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.013173 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012961 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.006948 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.031252 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.007944 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.026681 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.011601 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.008050 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.007261 | | 4 2 1 2 | 3 4 2 1 | 19 169 | 45395 | -0.007198 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.007381 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.008196 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.014650 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.013173 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012961 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.006948 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.017060 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.013173 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015634 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.006949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.006759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7199 % Double Excitation Contribution : 3.2801 % ||T1||/||T2|| : 5.4302 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 | | 0.581579 | | 2 3 | 2 1 | 81 | | 0.348257 | | 3 2 | 1 1 | 49 | | 0.581579 | | 3 2 | 2 1 | 50 | | 0.348257 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.037604 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.037604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2581 % Double Excitation Contribution : 3.7419 % ||T1||/||T2|| : 5.0719 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 | | -0.263547 | | 2 3 | 2 1 | 81 | | 0.437637 | | 3 2 | 1 1 | 49 | | -0.263547 | | 3 2 | 2 1 | 50 | | 0.437637 | | 4 1 | 1 3 | 33 | | 0.653683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.040697 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.040185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038688 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 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 0.5522402144 15.0272206505 2 0.5806305439 15.7997608128 3 0.7281433084 19.8137873250 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.410746062532098 @@ 4 2 -112.382355733090961 @@ 4 3 -112.234842968535588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2032 % Double Excitation Contribution (+/-): 0.2027 % / 0.5940 % ||T1||/||T2|| : 11.1583 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 | | 0.558145 | | 2 3 | 2 1 | 81 | | 0.374666 | | 3 2 | 1 1 | 49 | | 0.558145 | | 3 2 | 2 1 | 50 | | 0.374666 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003849 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003693 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004929 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.005607 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.003644 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.004032 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.003796 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.005607 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.004032 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004929 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.003644 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.003796 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003693 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003849 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004050 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.003880 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004413 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005821 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.004734 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004321 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003700 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005692 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004932 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.003962 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004211 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005169 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.003955 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004143 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.003726 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004093 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004050 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.003880 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004413 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005821 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.004734 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004321 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003700 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005692 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004932 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.003962 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004211 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005169 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006082 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006071 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004796 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005930 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.004111 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004791 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014142 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012783 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005338 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008222 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005415 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007481 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006082 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006071 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004796 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005930 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.004111 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004791 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012138 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010614 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004214 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012138 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009863 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010614 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005877 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004214 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.004922 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007119 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.006453 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006576 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004094 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014142 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012783 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005338 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.003955 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004143 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.003726 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.004093 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007119 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006453 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006576 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009863 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008222 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005415 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007481 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005877 | | 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | 0.004094 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.004922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.003570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.2410 % / 0.7726 % ||T1||/||T2|| : 9.8823 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 | | -0.578725 | | 2 3 | 2 1 | 81 | | -0.360681 | | 3 2 | 1 1 | 49 | | 0.578725 | | 3 2 | 2 1 | 50 | | 0.360681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005078 | | 3 2 1 1 | 1 1 2 1 | 32 1 | (-) 32 | 0.004028 | | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005451 | | 3 2 1 1 | 1 1 3 1 | 63 1 | (-) 63 | 0.004141 | | 3 2 1 1 | 1 1 1 2 | 1 32 | (-) 5085 | 0.004028 | | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.007033 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | -0.005364 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.005451 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | -0.005364 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | 0.005308 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (-) 10169 | 0.004141 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.012577 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009965 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004536 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009965 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.007181 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.004536 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004099 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004099 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.004099 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004099 | | 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | 0.004860 | | 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | -0.004860 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004334 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004172 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004702 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006658 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.004955 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004650 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005755 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005189 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.004517 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004355 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005594 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.004068 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004089 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004133 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.004334 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.004172 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.004702 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.006658 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004955 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004650 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.005755 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005189 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.004517 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004355 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005594 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006627 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006650 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005252 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006470 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.004474 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.005185 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.017857 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005086 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014307 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005720 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008441 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005604 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007380 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006627 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006650 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.005252 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.006470 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004474 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005185 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013714 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.004144 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011223 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004687 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013714 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.004144 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011226 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011223 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.006908 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004687 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.005432 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007498 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007689 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006987 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004576 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.017857 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.005086 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014307 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005720 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004068 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004089 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004133 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.007498 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.007689 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006987 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011226 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.008441 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.005604 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007380 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006908 | | 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004576 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.005432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.004027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2030 % Double Excitation Contribution (+/-): 0.1817 % / 0.6153 % ||T1||/||T2|| : 11.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.229224 | | 3 2 | 2 1 | 50 | | 0.229224 | | 4 1 | 1 3 | 33 | | 0.930563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021179 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.025227 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.018493 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.020521 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.020521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017855 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 : -112.9629862769423596 Iter. 1: Coupled cluster CCSD energy : -112.9607383810205761 Iter. 2: Coupled cluster CCSD energy : -112.9665296523319142 Iter. 3: Coupled cluster CCSD energy : -112.9668161690898103 Iter. 4: Coupled cluster CCSD energy : -112.9667900470847712 Iter. 5: Coupled cluster CCSD energy : -112.9668026532306015 Iter. 6: Coupled cluster CCSD energy : -112.9667997875498742 Iter. 7: Coupled cluster CCSD energy : -112.9667996133878347 Iter. 8: Coupled cluster CCSD energy : -112.9667995122172925 Iter. 9: Coupled cluster CCSD energy : -112.9667994622991785 Iter. 10: Coupled cluster CCSD energy : -112.9667994507818065 Iter. 11: Coupled cluster CCSD energy : -112.9667994456045932 CCSD energy converged to within 0.10D-07 is -112.966799445605 Final 2-norm of the CC vector function: 1.39530813D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6080984125 Total RSTAR energy: -112.9629862769 Total CCSD energy: -112.9667994456 +--------------------------------------------+ ! 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 0.4588659459 12.4863775536 2 0.4982142495 13.5570993619 3 0.6433313461 17.5059364331 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.507933499747864 @@ 1 2 -112.468585196109188 @@ 1 3 -112.323468099500843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7648 % Double Excitation Contribution : 5.2352 % ||T1||/||T2|| : 4.2546 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 | | 0.959239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064497 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076578 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.059629 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.080323 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.080323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7335 % Double Excitation Contribution : 4.2665 % ||T1||/||T2|| : 4.7369 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 | | 0.959973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057338 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.096895 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.070695 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.050983 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.050983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5729 % Double Excitation Contribution : 5.4271 % ||T1||/||T2|| : 4.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.228531 | | 1 1 | 3 3 | 113 | | 0.877153 | | 2 2 | 1 1 | 166 | | -0.214403 | | 3 3 | 1 1 | 197 | | -0.214403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054096 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.077814 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.059871 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.076259 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.076259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046592 -------------------------- 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 0.4286905967 11.6652645331 2 0.4644282441 12.6377353880 3 0.5146701930 14.0048883625 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.538108848936474 @@ 1 2 -112.502371201509035 @@ 1 3 -112.452129252626435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9306 % Double Excitation Contribution (+/-): 0.1984 % / 0.8709 % ||T1||/||T2|| : 9.6184 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 | | 0.844273 | | 1 1 | 2 3 | 112 | | -0.487540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023581 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.032963 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.032963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8754 % Double Excitation Contribution (+/-): 0.1678 % / 0.9569 % ||T1||/||T2|| : 9.3764 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 | | 0.481206 | | 1 1 | 2 3 | 112 | | 0.830090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043894 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.027781 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.022027 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.024304 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.022027 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.024304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1090 % Double Excitation Contribution (+/-): 0.3038 % / 0.5872 % ||T1||/||T2|| : 10.5467 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 | | 0.535725 | | 2 2 | 2 1 | 167 | | 0.382663 | | 3 3 | 1 1 | 197 | | 0.535725 | | 3 3 | 2 1 | 198 | | 0.382663 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.020484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018879 ******************************************************************************* -------------------------- 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 0.3971836180 10.8079160312 2 0.5247532754 14.2792629934 3 0.6169900560 16.7891534679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.569615827606867 @@ 2 2 -112.442046170165497 @@ 2 3 -112.349809389591755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7766 % Double Excitation Contribution : 5.2234 % ||T1||/||T2|| : 4.2596 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 | | 0.898881 | | 2 1 | 2 3 | 64 | | 0.318366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058867 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071507 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.054138 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053128 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.050723 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.060885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7189 % Double Excitation Contribution : 4.2811 % ||T1||/||T2|| : 4.7284 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 | | -0.335582 | | 2 1 | 2 3 | 64 | | 0.894497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049160 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.077626 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.049154 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.070186 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049829 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9060 % Double Excitation Contribution : 6.0940 % ||T1||/||T2|| : 3.9255 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 | | 0.825694 | | 2 1 | 2 2 | 33 | | 0.425383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.055625 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.074388 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.051053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049372 ******************************************************************************* -------------------------- 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 0.3131042220 8.5199992830 2 0.4996889282 13.5972274115 3 0.5728609155 15.5883384717 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.653695223589040 @@ 2 2 -112.467110517376383 @@ 2 3 -112.393938530060467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1818 % Double Excitation Contribution (+/-): 0.1289 % / 0.6893 % ||T1||/||T2|| : 11.0101 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 | | 0.801273 | | 2 1 | 2 3 | 64 | | 0.541969 | | 2 1 | 3 3 | 65 | | -0.216394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019273 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023784 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.018303 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7213 % Double Excitation Contribution (+/-): 0.1932 % / 1.0855 % ||T1||/||T2|| : 8.7866 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 | | -0.562702 | | 2 1 | 2 3 | 64 | | 0.797040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.023676 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023625 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035682 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027796 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4665 % Double Excitation Contribution (+/-): 0.3331 % / 1.2004 % ||T1||/||T2|| : 8.0130 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 | | 0.788891 | | 2 1 | 2 2 | 33 | | 0.531963 | | 2 1 | 3 2 | 34 | | -0.225389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.026984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024767 ******************************************************************************* -------------------------- 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 0.3971836180 10.8079160312 2 0.5247532754 14.2792629934 3 0.6169900560 16.7891534679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.569615827606881 @@ 3 2 -112.442046170165185 @@ 3 3 -112.349809389591755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7766 % Double Excitation Contribution : 5.2234 % ||T1||/||T2|| : 4.2596 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 | | 0.898881 | | 3 1 | 2 3 | 64 | | 0.318366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058867 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071507 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.054138 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.050723 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.060885 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7189 % Double Excitation Contribution : 4.2811 % ||T1||/||T2|| : 4.7284 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 | | -0.335582 | | 3 1 | 2 3 | 64 | | 0.894497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049160 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.077626 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.049154 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049829 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.070186 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9060 % Double Excitation Contribution : 6.0940 % ||T1||/||T2|| : 3.9255 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 | | 0.825694 | | 3 1 | 2 2 | 33 | | 0.425383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074388 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.051053 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.055625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049372 ******************************************************************************* -------------------------- 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 0.3131042220 8.5199992830 2 0.4996889282 13.5972274115 3 0.5728609155 15.5883384717 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.653695223589054 @@ 3 2 -112.467110517376071 @@ 3 3 -112.393938530060467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1818 % Double Excitation Contribution (+/-): 0.1289 % / 0.6893 % ||T1||/||T2|| : 11.0101 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 | | 0.801273 | | 3 1 | 2 3 | 64 | | 0.541969 | | 3 1 | 3 3 | 65 | | -0.216394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019273 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023784 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.018303 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7213 % Double Excitation Contribution (+/-): 0.1932 % / 1.0855 % ||T1||/||T2|| : 8.7866 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 | | -0.562702 | | 3 1 | 2 3 | 64 | | 0.797040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.023676 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035682 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023625 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027796 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4665 % Double Excitation Contribution (+/-): 0.3331 % / 1.2004 % ||T1||/||T2|| : 8.0130 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 | | 0.788891 | | 3 1 | 2 2 | 33 | | 0.531963 | | 3 1 | 3 2 | 34 | | -0.225389 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.026984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024767 ******************************************************************************* -------------------------- 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 0.5756787793 15.6650164460 2 0.5790911699 15.7578723167 3 0.7298853098 19.8611895931 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.391120666269288 @@ 4 2 -112.387708275705549 @@ 4 3 -112.236914135843435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2750 % Double Excitation Contribution : 3.7250 % ||T1||/||T2|| : 5.0838 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 | | -0.563776 | | 2 3 | 2 1 | 81 | | -0.364492 | | 3 2 | 1 1 | 49 | | 0.563776 | | 3 2 | 2 1 | 50 | | 0.364492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.014969 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.009029 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.014969 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.009029 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007893 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010881 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.018865 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010434 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.015509 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010353 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009101 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007893 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010881 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.018865 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.010434 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015509 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010353 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009101 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007893 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.018865 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015509 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009101 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010881 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.010434 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010353 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007893 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.018865 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.015509 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009101 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010881 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010434 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010353 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013873 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010602 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.012547 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.012094 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.010027 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.012253 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012047 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009122 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009808 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008876 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009695 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009671 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013873 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.010602 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.012547 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.012094 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.010027 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.012253 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.012547 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009808 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.011428 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.010801 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.008677 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.031631 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.012833 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.028168 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012191 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.021345 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.017392 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019492 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008114 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.011428 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.010801 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.008677 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.031631 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.015375 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.023229 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.008406 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.012547 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009808 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031631 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.015375 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.023229 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.008406 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018804 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.017392 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.014400 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.010582 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.031631 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.012833 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.028168 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012191 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012047 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009122 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009808 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008876 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009695 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009671 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018804 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.017392 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.014400 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.010582 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.021345 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.017392 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019492 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.007720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9916 % Double Excitation Contribution : 6.0084 % ||T1||/||T2|| : 3.9552 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 | | 0.562795 | | 2 3 | 2 1 | 81 | | 0.357025 | | 3 2 | 1 1 | 49 | | 0.562795 | | 3 2 | 2 1 | 50 | | 0.357025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073111 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.064944 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.064944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193899 Printed all double excitations greater than 0.049024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6095 % Double Excitation Contribution : 7.3905 % ||T1||/||T2|| : 3.5399 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 | | -0.237779 | | 2 3 | 2 1 | 81 | | 0.323088 | | 3 2 | 1 1 | 49 | | -0.237779 | | 3 2 | 2 1 | 50 | | 0.323088 | | 4 1 | 1 3 | 33 | | 0.770474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.076711 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.075372 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.075372 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.097162 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059504 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.064168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054371 ******************************************************************************* -------------------------- 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 0.5462104764 14.8631431338 2 0.5694563210 15.4956947404 3 0.7231506752 19.6779308656 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.420588969167653 @@ 4 2 -112.397343124646483 @@ 4 3 -112.243648770365255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0413 % Double Excitation Contribution (+/-): 0.1751 % / 0.7837 % ||T1||/||T2|| : 10.1638 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 | | 0.553017 | | 2 3 | 2 1 | 81 | | 0.379307 | | 3 2 | 1 1 | 49 | | 0.553017 | | 3 2 | 2 1 | 50 | | 0.379307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006001 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006001 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004298 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005379 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004235 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005215 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.004819 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005329 | | 1 2 3 1 | 41 2 1 1 | 150 2 | (-) 314 | -0.003937 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008410 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005119 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.006895 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005099 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004048 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008410 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006895 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004048 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005329 | | 3 1 1 2 | 2 2 1 1 | 2 95 | (-) 15418 | 0.003937 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005119 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005099 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005215 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005379 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.004819 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004235 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004298 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004684 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006010 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005369 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005095 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006095 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006455 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005971 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.004449 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004523 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005827 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004441 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006435 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.004969 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.004843 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004869 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004707 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004028 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005121 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005007 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004684 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006010 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005369 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005095 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006095 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006455 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005971 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.004449 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004523 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005827 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.004887 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005531 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005126 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004140 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015141 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005766 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014193 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004169 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005749 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010104 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006751 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009225 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.004887 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005531 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005126 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004140 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010934 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.004704 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.009971 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.003956 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010934 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.004704 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.007287 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.009971 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.004475 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.003956 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007936 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.008131 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007358 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015141 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005766 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014193 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004169 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005749 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004441 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006435 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.004969 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.004843 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004869 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004707 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004028 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005121 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005007 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007936 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.008131 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007358 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.007287 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010104 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006751 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009225 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.004475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.003917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.2024 % / 1.4942 % ||T1||/||T2|| : 7.6120 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 | | -0.568461 | | 2 3 | 2 1 | 81 | | -0.369169 | | 3 2 | 1 1 | 49 | | 0.568461 | | 3 2 | 2 1 | 50 | | 0.369169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.037280 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.033204 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.033204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7690 % Double Excitation Contribution (+/-): 0.1677 % / 1.0633 % ||T1||/||T2|| : 8.9573 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 | | 0.958046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027900 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.035433 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.026664 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.026759 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.026759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022190 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 : -112.9667994456045932 Iter. 1: Coupled cluster CC3 energy : -112.9801273190703341 Iter. 2: Coupled cluster CC3 energy : -112.9798975808712527 Iter. 3: Coupled cluster CC3 energy : -112.9802141467564809 Iter. 4: Coupled cluster CC3 energy : -112.9802696002346920 Iter. 5: Coupled cluster CC3 energy : -112.9802607035182120 Iter. 6: Coupled cluster CC3 energy : -112.9802620156689699 Iter. 7: Coupled cluster CC3 energy : -112.9802620129276249 CC3 energy converged to within 0.10D-07 is -112.980262012928 Final 2-norm of the CC vector function: 6.90754421D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6080984125 Total RSTAR energy: -112.9667994456 Total CC3 energy: -112.9802620129 +--------------------------------------------+ ! 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= 0.643331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4536884286 12.3454901435 2 0.4942433910 13.4490468056 3 0.6387911923 17.3823925624 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.526573584280413 @@ 1 2 -112.486018621932814 @@ 1 3 -112.341470820671915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4538 % Double Excitation Contribution : 6.5462 % ||T1||/||T2|| : 3.7784 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 | | 0.952852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076647 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.084033 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061749 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.092625 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.092625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9441 % Double Excitation Contribution : 5.0559 % ||T1||/||T2|| : 4.3334 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 | | 0.957261 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062804 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.104026 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.072147 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.059346 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.059346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2223 % Double Excitation Contribution : 6.7777 % ||T1||/||T2|| : 3.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.194668 | | 1 1 | 3 3 | 113 | | 0.883673 | | 2 2 | 1 1 | 166 | | -0.204500 | | 3 3 | 1 1 | 197 | | -0.204500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.065125 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.088119 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.063300 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.088220 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.088220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052068 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= 0.638791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453696 12.345703 2 0.494248 13.449181 3 0.638802 17.382688 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.341459964372476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4538 % Double Excitation Contribution : 6.5462 % ||T1||/||T2|| : 3.7784 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 | | 0.952852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076647 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.084034 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061749 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.092624 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.092624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9441 % Double Excitation Contribution : 5.0559 % ||T1||/||T2|| : 4.3334 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 | | 0.957261 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062805 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.104026 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.072147 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.059346 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.059346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2242 % Double Excitation Contribution : 6.7758 % ||T1||/||T2|| : 3.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.194690 | | 1 1 | 3 3 | 113 | | 0.883682 | | 2 2 | 1 1 | 166 | | -0.204492 | | 3 3 | 1 1 | 197 | | -0.204492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.065107 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.088103 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.063296 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.088205 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.088205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193105 Printed all double excitations greater than 0.052061 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= 0.494248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454073 12.355957 2 0.494503 13.456122 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= 0.494503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454073 12.355946 2 0.494503 13.456115 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 -112.485758862478789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5283 % Double Excitation Contribution : 6.4717 % ||T1||/||T2|| : 3.8016 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 | | 0.953238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075782 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.083517 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061644 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.091983 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.091983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193420 Printed all double excitations greater than 0.050879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9879 % Double Excitation Contribution : 5.0121 % ||T1||/||T2|| : 4.3534 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 | | 0.957436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062435 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103561 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.072070 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.058885 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.058885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044775 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454172 12.358643 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.526090219108525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5460 % Double Excitation Contribution : 6.4540 % ||T1||/||T2|| : 3.8071 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 | | 0.953326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075562 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.083379 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061618 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.091826 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.091826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193438 Printed all double excitations greater than 0.050809 -------------------------- 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= 0.514670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4246780187 11.5560767327 2 0.4613260323 12.5533199113 3 0.5148836880 14.0106978587 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.555583994214075 @@ 1 2 -112.518935980616448 @@ 1 3 -112.465378324885748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6742 % Double Excitation Contribution (+/-): 0.2480 % / 1.0778 % ||T1||/||T2|| : 8.6272 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 | | 0.851334 | | 1 1 | 2 3 | 112 | | -0.473045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024861 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.038017 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.038017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6392 % Double Excitation Contribution (+/-): 0.2034 % / 1.1574 % ||T1||/||T2|| : 8.5139 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 | | 0.452058 | | 1 1 | 2 3 | 112 | | 0.847939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.049101 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029229 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024224 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.028132 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024224 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.028132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.3819 % / 0.6816 % ||T1||/||T2|| : 9.6454 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 | | 0.538826 | | 2 2 | 2 1 | 167 | | 0.380780 | | 3 3 | 1 1 | 197 | | 0.538826 | | 3 3 | 2 1 | 198 | | 0.380780 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.024725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 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= 0.514884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424678 11.556072 2 0.461326 12.553318 3 0.514884 14.010702 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 -112.465378188293670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6742 % Double Excitation Contribution (+/-): 0.2480 % / 1.0778 % ||T1||/||T2|| : 8.6272 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 | | 0.851333 | | 1 1 | 2 3 | 112 | | -0.473045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024861 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.038017 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.038017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6392 % Double Excitation Contribution (+/-): 0.2034 % / 1.1574 % ||T1||/||T2|| : 8.5139 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 | | 0.452058 | | 1 1 | 2 3 | 112 | | 0.847939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.049101 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029229 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024224 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.028132 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024224 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.028132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.3819 % / 0.6816 % ||T1||/||T2|| : 9.6454 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 | | 0.538826 | | 2 2 | 2 1 | 167 | | 0.380780 | | 3 3 | 1 1 | 197 | | 0.538826 | | 3 3 | 2 1 | 198 | | 0.380780 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.024725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 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= 0.461326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424784 11.558964 2 0.461405 12.555464 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.518857179690272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.2472 % / 1.0747 % ||T1||/||T2|| : 8.6400 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 | | 0.851153 | | 1 1 | 2 3 | 112 | | -0.473415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024832 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.037942 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.037942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6426 % Double Excitation Contribution (+/-): 0.2028 % / 1.1546 % ||T1||/||T2|| : 8.5247 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 | | 0.452758 | | 1 1 | 2 3 | 112 | | 0.847588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.048995 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029203 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024207 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.028075 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024207 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.028075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023302 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424864 11.561133 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.555398180549815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.2466 % / 1.0720 % ||T1||/||T2|| : 8.6509 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 | | 0.851177 | | 1 1 | 2 3 | 112 | | -0.473400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024816 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.037878 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.037878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- 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= 0.616990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3937800837 10.7153011506 2 0.5210450539 14.1783571531 3 0.6141498070 16.7118663605 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.586481929272338 @@ 2 2 -112.459216959002731 @@ 2 3 -112.366112205937597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6491 % Double Excitation Contribution : 6.3509 % ||T1||/||T2|| : 3.8400 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 | | 0.897139 | | 2 1 | 2 3 | 64 | | 0.308207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056135 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062111 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058572 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.070461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7198 % Double Excitation Contribution : 5.2802 % ||T1||/||T2|| : 4.2354 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 | | -0.326276 | | 2 1 | 2 3 | 64 | | 0.893086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.080569 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.057607 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.046446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194648 Printed all double excitations greater than 0.045957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5476 % Double Excitation Contribution : 8.4524 % ||T1||/||T2|| : 3.2910 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 | | 0.812565 | | 2 1 | 2 2 | 33 | | 0.424684 | | 2 1 | 3 2 | 34 | | -0.193509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071516 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.092682 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.064510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058146 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= 0.614150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393786 10.715450 2 0.521050 14.178499 3 0.614148 16.711825 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 -112.366113739237079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6492 % Double Excitation Contribution : 6.3508 % ||T1||/||T2|| : 3.8400 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 | | 0.897137 | | 2 1 | 2 3 | 64 | | 0.308211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056134 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062110 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058571 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.070461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7198 % Double Excitation Contribution : 5.2802 % ||T1||/||T2|| : 4.2354 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 | | -0.326274 | | 2 1 | 2 3 | 64 | | 0.893085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.080568 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.057607 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.046446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194648 Printed all double excitations greater than 0.045957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5475 % Double Excitation Contribution : 8.4525 % ||T1||/||T2|| : 3.2910 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 | | 0.812564 | | 2 1 | 2 2 | 33 | | 0.424682 | | 2 1 | 3 2 | 34 | | -0.193508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071515 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.092681 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.064510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058146 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= 0.521050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393987 10.720944 2 0.521252 14.183978 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= 0.521252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393987 10.720934 2 0.521251 14.183969 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 -112.459010730754287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6833 % Double Excitation Contribution : 6.3167 % ||T1||/||T2|| : 3.8511 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 | | 0.897226 | | 2 1 | 2 3 | 64 | | 0.308422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068441 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078319 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056086 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061839 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058389 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.070192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193580 Printed all double excitations greater than 0.050266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7553 % Double Excitation Contribution : 5.2447 % ||T1||/||T2|| : 4.2505 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 | | -0.326423 | | 2 1 | 2 3 | 64 | | 0.893191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058424 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087553 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051179 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.080287 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.057388 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.046335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045803 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394244 10.727913 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394243 10.727902 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 -112.586018867199968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7258 % Double Excitation Contribution : 6.2742 % ||T1||/||T2|| : 3.8650 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 | | 0.897370 | | 2 1 | 2 3 | 64 | | 0.308592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067952 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078005 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056030 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061515 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058136 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.069856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.193624 Printed all double excitations greater than 0.050097 ******************************************************************************* -------------------------- 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= 0.572861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113758320 8.4729673969 2 0.4961489359 13.5008993195 3 0.5716495254 15.5553748680 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.668886180975875 @@ 2 2 -112.484113077051461 @@ 2 3 -112.408612487567069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0174 % Double Excitation Contribution (+/-): 0.1526 % / 0.8300 % ||T1||/||T2|| : 10.0387 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 | | 0.803879 | | 2 1 | 2 3 | 64 | | 0.537659 | | 2 1 | 3 3 | 65 | | -0.214510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026036 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.2391 % / 1.3285 % ||T1||/||T2|| : 7.9241 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 | | -0.557434 | | 2 1 | 2 3 | 64 | | 0.799241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027032 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.025691 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.041385 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032038 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.4624 % / 1.6204 % ||T1||/||T2|| : 6.8565 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 | | 0.786869 | | 2 1 | 2 2 | 33 | | 0.528825 | | 2 1 | 3 2 | 34 | | -0.228633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 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= 0.571650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311377 8.473005 2 0.496150 13.500919 3 0.571645 15.555262 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 -112.408616640353955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0174 % Double Excitation Contribution (+/-): 0.1526 % / 0.8300 % ||T1||/||T2|| : 10.0387 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 | | 0.803879 | | 2 1 | 2 3 | 64 | | 0.537659 | | 2 1 | 3 3 | 65 | | -0.214510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026035 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.2391 % / 1.3285 % ||T1||/||T2|| : 7.9241 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 | | -0.557432 | | 2 1 | 2 3 | 64 | | 0.799242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027032 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.025691 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.041385 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032038 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.4624 % / 1.6204 % ||T1||/||T2|| : 6.8565 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 | | 0.786869 | | 2 1 | 2 2 | 33 | | 0.528825 | | 2 1 | 3 2 | 34 | | -0.228633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 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= 0.496150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311511 8.476636 2 0.496300 13.505013 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= 0.496300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311510 8.476631 2 0.496300 13.505011 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 -112.483961976601449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.1522 % / 0.8277 % ||T1||/||T2|| : 10.0526 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 | | 0.803844 | | 2 1 | 2 3 | 64 | | 0.537732 | | 2 1 | 3 3 | 65 | | -0.214510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022312 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025976 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4401 % Double Excitation Contribution (+/-): 0.2379 % / 1.3220 % ||T1||/||T2|| : 7.9439 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 | | -0.557459 | | 2 1 | 2 3 | 64 | | 0.799265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025648 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026935 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.025616 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.041247 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031916 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311816 8.484937 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311815 8.484929 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 -112.668446595762290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0280 % Double Excitation Contribution (+/-): 0.1513 % / 0.8206 % ||T1||/||T2|| : 10.0938 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 | | 0.803837 | | 2 1 | 2 3 | 64 | | 0.537793 | | 2 1 | 3 3 | 65 | | -0.214539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022090 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025823 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019718 ******************************************************************************* -------------------------- 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= 0.616990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3937800837 10.7153011506 2 0.5210450539 14.1783571530 3 0.6141498070 16.7118663605 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.586481929272352 @@ 3 2 -112.459216959002987 @@ 3 3 -112.366112205937611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6491 % Double Excitation Contribution : 6.3509 % ||T1||/||T2|| : 3.8400 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 | | 0.897139 | | 3 1 | 2 3 | 64 | | 0.308207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056135 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058572 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.070461 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7198 % Double Excitation Contribution : 5.2802 % ||T1||/||T2|| : 4.2354 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 | | -0.326276 | | 3 1 | 2 3 | 64 | | 0.893086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.057607 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.080569 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.046446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194648 Printed all double excitations greater than 0.045957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5476 % Double Excitation Contribution : 8.4524 % ||T1||/||T2|| : 3.2910 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 | | 0.812565 | | 3 1 | 2 2 | 33 | | 0.424684 | | 3 1 | 3 2 | 34 | | -0.193509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092682 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.064510 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058146 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= 0.614150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393786 10.715450 2 0.521050 14.178499 3 0.614148 16.711825 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 -112.366113739237107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6492 % Double Excitation Contribution : 6.3508 % ||T1||/||T2|| : 3.8400 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 | | 0.897137 | | 3 1 | 2 3 | 64 | | 0.308211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056134 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058571 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.070461 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7198 % Double Excitation Contribution : 5.2802 % ||T1||/||T2|| : 4.2354 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 | | -0.326274 | | 3 1 | 2 3 | 64 | | 0.893085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.057607 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.080568 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.046446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194648 Printed all double excitations greater than 0.045957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5475 % Double Excitation Contribution : 8.4525 % ||T1||/||T2|| : 3.2910 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 | | 0.812564 | | 3 1 | 2 2 | 33 | | 0.424682 | | 3 1 | 3 2 | 34 | | -0.193508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092681 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.064510 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058146 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= 0.521050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393987 10.720944 2 0.521252 14.183978 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= 0.521252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393987 10.720934 2 0.521251 14.183969 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 -112.459010730754557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6833 % Double Excitation Contribution : 6.3167 % ||T1||/||T2|| : 3.8511 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 | | 0.897226 | | 3 1 | 2 3 | 64 | | 0.308422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068441 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078319 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056086 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058389 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.070192 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193580 Printed all double excitations greater than 0.050266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7553 % Double Excitation Contribution : 5.2447 % ||T1||/||T2|| : 4.2505 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 | | -0.326423 | | 3 1 | 2 3 | 64 | | 0.893191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058424 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087553 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051179 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.057388 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.080287 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.046335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045803 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394244 10.727913 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394243 10.727902 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 -112.586018867199968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7258 % Double Excitation Contribution : 6.2742 % ||T1||/||T2|| : 3.8650 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 | | 0.897370 | | 3 1 | 2 3 | 64 | | 0.308592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067952 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078005 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056030 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058136 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.069856 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.193624 Printed all double excitations greater than 0.050097 ******************************************************************************* -------------------------- 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= 0.572861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113758320 8.4729673969 2 0.4961489359 13.5008993195 3 0.5716495254 15.5553748680 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.668886180975889 @@ 3 2 -112.484113077051688 @@ 3 3 -112.408612487567098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0174 % Double Excitation Contribution (+/-): 0.1526 % / 0.8300 % ||T1||/||T2|| : 10.0387 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 | | 0.803879 | | 3 1 | 2 3 | 64 | | 0.537659 | | 3 1 | 3 3 | 65 | | -0.214510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026036 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.2391 % / 1.3285 % ||T1||/||T2|| : 7.9241 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 | | -0.557434 | | 3 1 | 2 3 | 64 | | 0.799241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.041385 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.025691 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027032 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032038 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.4624 % / 1.6204 % ||T1||/||T2|| : 6.8565 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 | | 0.786869 | | 3 1 | 2 2 | 33 | | 0.528825 | | 3 1 | 3 2 | 34 | | -0.228633 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 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= 0.571650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311377 8.473005 2 0.496150 13.500919 3 0.571645 15.555262 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 -112.408616640353969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0174 % Double Excitation Contribution (+/-): 0.1526 % / 0.8300 % ||T1||/||T2|| : 10.0387 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 | | 0.803879 | | 3 1 | 2 3 | 64 | | 0.537659 | | 3 1 | 3 3 | 65 | | -0.214510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026035 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.2391 % / 1.3285 % ||T1||/||T2|| : 7.9241 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 | | -0.557432 | | 3 1 | 2 3 | 64 | | 0.799242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.041385 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.025691 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027032 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032038 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.4624 % / 1.6204 % ||T1||/||T2|| : 6.8565 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 | | 0.786869 | | 3 1 | 2 2 | 33 | | 0.528825 | | 3 1 | 3 2 | 34 | | -0.228633 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 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= 0.496150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311511 8.476636 2 0.496300 13.505013 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= 0.496300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311510 8.476631 2 0.496300 13.505011 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 -112.483961976601691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.1522 % / 0.8277 % ||T1||/||T2|| : 10.0526 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 | | 0.803844 | | 3 1 | 2 3 | 64 | | 0.537732 | | 3 1 | 3 3 | 65 | | -0.214510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022312 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025976 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4401 % Double Excitation Contribution (+/-): 0.2379 % / 1.3220 % ||T1||/||T2|| : 7.9439 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 | | -0.557459 | | 3 1 | 2 3 | 64 | | 0.799265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025648 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.041247 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.025616 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026935 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031916 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311816 8.484937 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311815 8.484929 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 -112.668446595762305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0280 % Double Excitation Contribution (+/-): 0.1513 % / 0.8206 % ||T1||/||T2|| : 10.0938 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 | | 0.803837 | | 3 1 | 2 3 | 64 | | 0.537793 | | 3 1 | 3 3 | 65 | | -0.214539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022090 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025823 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019718 ******************************************************************************* -------------------------- 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= 0.729885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5734816982 15.6052308274 2 0.5753948458 15.6572902219 3 0.7223239244 19.6554338318 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.406780314715689 @@ 4 2 -112.404867167111775 @@ 4 3 -112.257938088495607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4583 % Double Excitation Contribution : 4.5417 % ||T1||/||T2|| : 4.5845 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 | | -0.563273 | | 2 3 | 2 1 | 81 | | -0.359936 | | 3 2 | 1 1 | 49 | | 0.563273 | | 3 2 | 2 1 | 50 | | 0.359936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008601 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008601 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016200 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010673 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016200 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010673 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008684 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011569 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021443 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011080 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017353 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010912 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009969 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008684 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011569 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021443 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011080 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017353 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010912 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009969 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008684 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021443 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017353 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009969 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011569 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011080 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010912 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008684 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021443 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017353 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009969 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011569 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011080 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010912 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.018061 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012907 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014297 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013757 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011854 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013496 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013871 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009446 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009923 | | 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008587 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010351 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010160 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.018061 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012907 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014297 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013757 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011854 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013496 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014297 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013790 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013172 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009662 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.038060 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014553 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031620 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012976 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024778 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019747 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021324 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008634 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013790 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013172 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009662 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.038060 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017217 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026609 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009022 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014297 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.038060 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017217 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026609 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009022 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.022114 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019747 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016002 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011842 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.038060 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014553 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031620 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012976 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013871 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009446 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009923 | | 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008587 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010351 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010160 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022114 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019747 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016002 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011842 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024778 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019747 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021324 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.008525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0304 % Double Excitation Contribution : 7.9696 % ||T1||/||T2|| : 3.3982 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 | | 0.558478 | | 2 3 | 2 1 | 81 | | 0.350001 | | 3 2 | 1 1 | 49 | | 0.558478 | | 3 2 | 2 1 | 50 | | 0.350001 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.098229 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081938 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081938 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191865 Printed all double excitations greater than 0.056461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5368 % Double Excitation Contribution : 13.4632 % ||T1||/||T2|| : 2.5353 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 | | -0.208659 | | 2 3 | 2 1 | 81 | | 0.220515 | | 3 2 | 1 1 | 49 | | -0.208659 | | 3 2 | 2 1 | 50 | | 0.220515 | | 4 1 | 1 3 | 33 | | 0.820155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.159336 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.131367 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.131367 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.124183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.186050 Printed all double excitations greater than 0.073384 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= 0.722324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573487 15.605381 2 0.575411 15.657737 3 0.722352 19.656186 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.257910454536983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4583 % Double Excitation Contribution : 4.5417 % ||T1||/||T2|| : 4.5845 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 | | -0.563273 | | 2 3 | 2 1 | 81 | | -0.359936 | | 3 2 | 1 1 | 49 | | 0.563273 | | 3 2 | 2 1 | 50 | | 0.359936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008601 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008601 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016200 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010673 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016200 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010673 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008684 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011569 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021443 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011080 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017353 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010912 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009969 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008684 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011569 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021443 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011080 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017353 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010912 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009969 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008684 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021443 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017353 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009969 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011569 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011080 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010912 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008684 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021443 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017353 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009969 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011569 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011080 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010912 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.018061 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012907 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014297 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013757 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011854 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013496 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013871 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009446 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009923 | | 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008587 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010351 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010160 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.018061 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012907 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014297 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013757 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011854 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013496 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014297 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013790 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013172 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009662 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.038060 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014553 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031620 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012976 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024778 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019747 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021324 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008634 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013790 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013172 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009662 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.038060 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017217 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026609 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009022 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014297 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.038060 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017217 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026609 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009022 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.022114 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019747 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016002 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011842 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.038060 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014553 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031620 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012976 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013871 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009446 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009923 | | 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008587 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010351 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010160 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022114 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019747 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016002 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011842 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024778 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019747 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021324 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.008525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0366 % Double Excitation Contribution : 7.9634 % ||T1||/||T2|| : 3.3996 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 | | 0.558502 | | 2 3 | 2 1 | 81 | | 0.350010 | | 3 2 | 1 1 | 49 | | 0.558502 | | 3 2 | 2 1 | 50 | | 0.350010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.098145 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081883 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081883 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191871 Printed all double excitations greater than 0.056439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5578 % Double Excitation Contribution : 13.4422 % ||T1||/||T2|| : 2.5376 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 | | -0.208608 | | 2 3 | 2 1 | 81 | | 0.220637 | | 3 2 | 1 1 | 49 | | -0.208608 | | 3 2 | 2 1 | 50 | | 0.220637 | | 4 1 | 1 3 | 33 | | 0.820242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.159111 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.131215 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.131215 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.124097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.186073 Printed all double excitations greater than 0.073327 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= 0.575411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573655 15.609937 2 0.575708 15.665809 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= 0.575708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573654 15.609932 2 0.575707 15.665796 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 -112.404554574058437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5020 % Double Excitation Contribution : 4.4980 % ||T1||/||T2|| : 4.6078 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 | | -0.563420 | | 2 3 | 2 1 | 81 | | -0.360039 | | 3 2 | 1 1 | 49 | | 0.563420 | | 3 2 | 2 1 | 50 | | 0.360039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008555 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008555 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016113 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010573 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016113 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010573 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008655 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011551 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021313 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011054 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017267 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010891 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009937 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008655 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011551 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021313 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011054 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017267 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010891 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009937 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008655 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021313 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017267 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009937 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011551 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011054 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010891 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008655 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021313 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017267 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009937 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011551 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011054 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010891 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.017794 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012769 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014208 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013669 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011770 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013449 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013762 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009404 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011007 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009870 | | 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008529 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010308 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010138 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.017794 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012769 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014208 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013669 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011770 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013449 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014208 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011007 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013615 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013035 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009628 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.037684 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014458 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031461 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012957 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024580 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019622 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021241 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008618 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013615 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013035 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009628 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.037684 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017110 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026454 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009009 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014208 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011007 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.037684 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017110 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026454 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009009 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021928 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019622 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.015932 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011786 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.037684 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014458 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031461 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012957 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013762 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009404 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011007 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009870 | | 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008529 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010308 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010138 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021928 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019622 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.015932 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011786 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024580 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019622 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021241 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.008483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1580 % Double Excitation Contribution : 7.8420 % ||T1||/||T2|| : 3.4281 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 | | 0.558845 | | 2 3 | 2 1 | 81 | | 0.350354 | | 3 2 | 1 1 | 49 | | 0.558845 | | 3 2 | 2 1 | 50 | | 0.350354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096458 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.080833 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.080833 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056007 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573656 15.609971 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.406606127595566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5020 % Double Excitation Contribution : 4.4980 % ||T1||/||T2|| : 4.6078 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 | | -0.563420 | | 2 3 | 2 1 | 81 | | -0.360039 | | 3 2 | 1 1 | 49 | | 0.563420 | | 3 2 | 2 1 | 50 | | 0.360039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008555 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008555 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016113 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010573 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016113 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010573 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008655 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011551 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021313 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011054 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017267 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010891 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009937 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008655 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011551 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021313 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011054 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017267 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010891 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009937 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008655 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021313 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017267 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009937 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011551 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011054 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010891 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008655 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021313 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017267 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009937 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011551 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011054 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010891 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.017794 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012769 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014208 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013669 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011770 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013449 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013762 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009404 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011007 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009870 | | 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008529 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010308 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010138 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.017794 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012769 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014208 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013669 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011770 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013449 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014208 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011007 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013615 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013035 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009628 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.037684 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014458 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031461 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012957 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024580 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019622 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021241 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008618 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013615 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013035 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009628 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.037684 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017110 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026454 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009009 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014208 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011007 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.037684 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017110 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026454 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009009 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021928 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019622 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.015932 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011786 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.037684 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014458 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031461 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012957 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013762 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009404 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011007 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009870 | | 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008529 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010308 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010138 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021928 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019622 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.015932 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011786 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024580 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019622 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021241 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.008483 ******************************************************************************* -------------------------- 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= 0.723151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5455955784 14.8464109077 2 0.5656778281 15.3928767203 3 0.7196369521 19.5823175950 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.434666434505203 @@ 4 2 -112.414584184796709 @@ 4 3 -112.260625060837114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.2134 % / 0.9548 % ||T1||/||T2|| : 9.1976 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 | | 0.555037 | | 2 3 | 2 1 | 81 | | 0.375453 | | 3 2 | 1 1 | 49 | | 0.555037 | | 3 2 | 2 1 | 50 | | 0.375453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006535 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004344 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006535 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.004344 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004540 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005954 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004790 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005935 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005288 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005700 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009625 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005447 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007743 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005367 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004476 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009625 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007743 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004476 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005700 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005447 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005367 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005935 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005954 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005288 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004790 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004540 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006213 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007875 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006382 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006152 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007008 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007147 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006762 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005300 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004997 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006425 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004995 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007387 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005200 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005483 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005261 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005226 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004588 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005454 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005252 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006213 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007875 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006382 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006152 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007008 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007147 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006762 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005300 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004997 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006425 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006082 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006564 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004328 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006222 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004608 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018238 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006559 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015958 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004437 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006153 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011794 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007755 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010160 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006082 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006564 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004328 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006222 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004608 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013338 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005210 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011355 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013338 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005210 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008435 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011355 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005077 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009324 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009375 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008143 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018238 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006559 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015958 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004437 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006153 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004995 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007387 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005200 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005483 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005261 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005226 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004588 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005454 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005252 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009324 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009375 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008143 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008435 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011794 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007755 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010160 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.004323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6935 % Double Excitation Contribution (+/-): 0.2522 % / 2.0543 % ||T1||/||T2|| : 6.5081 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 | | -0.568582 | | 2 3 | 2 1 | 81 | | -0.364776 | | 3 2 | 1 1 | 49 | | 0.568582 | | 3 2 | 2 1 | 50 | | 0.364776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.051098 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.042711 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042711 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.031146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4915 % Double Excitation Contribution (+/-): 0.2014 % / 1.3070 % ||T1||/||T2|| : 8.0804 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 | | 0.969925 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.024704 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.024704 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032213 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038760 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.027790 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.030668 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.030668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024564 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= 0.719637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545593 14.846348 2 0.565677 15.392864 3 0.719639 19.582378 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.260622841314088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.2134 % / 0.9548 % ||T1||/||T2|| : 9.1976 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 | | 0.555037 | | 2 3 | 2 1 | 81 | | 0.375453 | | 3 2 | 1 1 | 49 | | 0.555037 | | 3 2 | 2 1 | 50 | | 0.375453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006535 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004344 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006535 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.004344 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004540 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005954 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004790 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005935 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005288 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005700 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009625 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005447 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007743 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005367 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004476 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009625 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007743 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004476 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005700 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005447 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005367 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005935 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005954 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005288 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004790 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004540 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006213 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007875 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006382 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006152 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007008 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007147 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006762 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005300 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004997 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006425 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004995 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007387 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005200 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005483 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005261 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005226 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004588 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005454 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005252 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006213 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007875 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006382 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006152 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007008 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007147 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006762 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005300 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004997 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006425 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006082 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006564 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004328 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006222 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004608 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018238 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006559 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015958 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004437 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006153 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011794 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007755 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010160 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006082 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006564 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004328 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006222 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004608 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013338 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005210 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011355 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013338 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005210 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008435 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011355 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005077 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009324 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009375 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008143 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018238 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006559 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015958 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004437 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006153 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004995 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007387 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005200 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005483 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005261 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005226 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004588 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005454 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005252 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009324 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009375 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008143 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008435 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011794 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007755 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010160 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.004323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6935 % Double Excitation Contribution (+/-): 0.2522 % / 2.0543 % ||T1||/||T2|| : 6.5081 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 | | -0.568582 | | 2 3 | 2 1 | 81 | | -0.364776 | | 3 2 | 1 1 | 49 | | 0.568582 | | 3 2 | 2 1 | 50 | | 0.364776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.051098 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.042711 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042711 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.031146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4915 % Double Excitation Contribution (+/-): 0.2014 % / 1.3070 % ||T1||/||T2|| : 8.0804 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 | | 0.969925 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.024704 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.024704 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032213 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038760 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.027790 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.030668 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.030668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024564 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= 0.565677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545701 14.849277 2 0.566005 15.401782 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= 0.566005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545701 14.849282 2 0.566005 15.401783 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 -112.414256891964826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8430 % Double Excitation Contribution (+/-): 0.2114 % / 0.9455 % ||T1||/||T2|| : 9.2430 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 | | 0.555048 | | 2 3 | 2 1 | 81 | | 0.375544 | | 3 2 | 1 1 | 49 | | 0.555048 | | 3 2 | 2 1 | 50 | | 0.375544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006498 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006498 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004532 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005927 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004764 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005896 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005267 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005689 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009564 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005433 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007704 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005356 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004460 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009564 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007704 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004460 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005689 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005433 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005356 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005896 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005927 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005267 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004764 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004532 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006111 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007754 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006321 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006087 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006961 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007110 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006721 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005260 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004978 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006402 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004963 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007333 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005179 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005450 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005241 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005200 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004559 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005434 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005242 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006111 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007754 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006321 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006087 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006961 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007110 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006721 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005260 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004978 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006402 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005991 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006489 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006161 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004592 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018054 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006513 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015876 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004427 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006141 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011695 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007698 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010118 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005991 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006489 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006161 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004592 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013179 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005168 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011288 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013179 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005168 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008380 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011288 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005052 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009236 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009304 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008107 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018054 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006513 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015876 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004427 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006141 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004963 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007333 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005179 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005450 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005241 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005200 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004559 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005434 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005242 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009236 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009304 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008107 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008380 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011695 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007698 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010118 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.004302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7341 % Double Excitation Contribution (+/-): 0.2495 % / 2.0164 % ||T1||/||T2|| : 6.5675 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 | | -0.568655 | | 2 3 | 2 1 | 81 | | -0.364978 | | 3 2 | 1 1 | 49 | | 0.568655 | | 3 2 | 2 1 | 50 | | 0.364978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050106 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.042094 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042094 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.030797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030106 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545714 14.849644 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.434547603027028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8441 % Double Excitation Contribution (+/-): 0.2112 % / 0.9447 % ||T1||/||T2|| : 9.2475 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 | | 0.555049 | | 2 3 | 2 1 | 81 | | 0.375555 | | 3 2 | 1 1 | 49 | | 0.555049 | | 3 2 | 2 1 | 50 | | 0.375555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006493 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006493 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004531 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005925 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004762 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005893 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005265 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005687 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009559 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005433 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007701 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005355 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004459 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009559 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007701 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004459 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005687 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005433 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005355 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005893 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005925 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005265 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004762 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004531 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006104 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007744 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006316 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006082 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006958 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007107 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006717 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005256 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004976 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006399 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004960 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007328 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005178 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005449 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005240 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005198 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004557 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005434 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005240 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006104 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007744 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006316 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006082 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006958 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007107 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006717 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005256 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004976 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006399 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005982 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006480 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006153 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004589 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018037 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006512 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015868 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004428 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006139 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011690 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007693 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010115 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005982 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006480 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006153 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004589 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013164 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005168 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011281 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013164 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005168 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008370 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011281 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005047 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009232 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009299 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008105 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018037 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006512 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015868 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004428 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006139 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004960 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007328 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005178 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005449 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005240 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005198 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004557 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005434 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005240 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009232 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009299 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008105 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008370 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011690 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007693 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010115 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.004300 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6080984125 Total MP2 energy: -112.9601479532 Total CC2 energy: -112.9629862769 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4599927 | 12.51704 | 100956.722 | 96.24 | | ^1A1 | 2 | 0.5014588 | 13.64539 | 110057.482 | 97.26 | | ^1A1 | 3 | 0.6432382 | 17.50340 | 141174.468 | 95.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4293817 | 11.68407 | 94238.394 | 99.21 | | ^3A1 | 2 | 0.4651500 | 12.65737 | 102088.614 | 99.14 | | ^3A1 | 3 | 0.5222104 | 14.21007 | 114611.943 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4006372 | 10.90189 | 87929.706 | 96.48 | | ^1B1 | 2 | 0.5257443 | 14.30623 | 115387.545 | 96.91 | | ^1B1 | 3 | 0.6133734 | 16.69074 | 134619.909 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3141030 | 8.54718 | 68937.630 | 99.42 | | ^3B1 | 2 | 0.5022060 | 13.66572 | 110221.471 | 99.10 | | ^3B1 | 3 | 0.5707684 | 15.53140 | 125269.184 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4006372 | 10.90189 | 87929.706 | 96.48 | | ^1B2 | 2 | 0.5257443 | 14.30623 | 115387.545 | 96.91 | | ^1B2 | 3 | 0.6133734 | 16.69074 | 134619.909 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3141030 | 8.54718 | 68937.630 | 99.42 | | ^3B2 | 2 | 0.5022060 | 13.66572 | 110221.471 | 99.10 | | ^3B2 | 3 | 0.5707684 | 15.53140 | 125269.184 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5810557 | 15.81133 | 127526.974 | 97.14 | | ^1A2 | 2 | 0.5898248 | 16.04995 | 129451.581 | 96.72 | | ^1A2 | 3 | 0.7375013 | 20.06843 | 161862.834 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5522402 | 15.02722 | 121202.716 | 99.20 | | ^3A2 | 2 | 0.5806305 | 15.79976 | 127433.673 | 98.99 | | ^3A2 | 3 | 0.7281433 | 19.81379 | 159808.983 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5029935996 2 ^1A1 -112.4615274852 3 ^1A1 -112.3197480676 1 ^3A1 -112.5336045578 2 ^3A1 -112.4978363239 3 ^3A1 -112.4407758339 1 ^1B1 -112.5623490518 2 ^1B1 -112.4372419352 3 ^1B1 -112.3496128321 1 ^3B1 -112.6488833208 2 ^3B1 -112.4607802985 3 ^3B1 -112.3922178740 1 ^1B2 -112.5623490518 2 ^1B2 -112.4372419352 3 ^1B2 -112.3496128321 1 ^3B2 -112.6488833208 2 ^3B2 -112.4607802985 3 ^3B2 -112.3922178740 1 ^1A2 -112.3819306232 2 ^1A2 -112.3731614695 3 ^1A2 -112.2254849314 1 ^3A2 -112.4107460625 2 ^3A2 -112.3823557331 3 ^3A2 -112.2348429685 Total SCF energy: -112.6080984125 Total RSTAR energy: -112.9629862769 Total CCSD energy: -112.9667994456 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4588659 | 12.48638 | 100709.433 | 94.76 | | ^1A1 | 2 | 0.4982142 | 13.55710 | 109345.388 | 95.73 | | ^1A1 | 3 | 0.6433313 | 17.50594 | 141194.909 | 94.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4286906 | 11.66526 | 94086.710 | 98.93 | | ^3A1 | 2 | 0.4644282 | 12.63774 | 101930.217 | 98.88 | | ^3A1 | 3 | 0.5146702 | 14.00489 | 112957.050 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3971836 | 10.80792 | 87171.727 | 94.78 | | ^1B1 | 2 | 0.5247533 | 14.27926 | 115170.031 | 95.72 | | ^1B1 | 3 | 0.6169901 | 16.78915 | 135413.664 | 93.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3131042 | 8.52000 | 68718.433 | 99.18 | | ^3B1 | 2 | 0.4996889 | 13.59723 | 109669.042 | 98.72 | | ^3B1 | 3 | 0.5728609 | 15.58834 | 125728.437 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3971836 | 10.80792 | 87171.727 | 94.78 | | ^1B2 | 2 | 0.5247533 | 14.27926 | 115170.031 | 95.72 | | ^1B2 | 3 | 0.6169901 | 16.78915 | 135413.664 | 93.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3131042 | 8.52000 | 68718.433 | 99.18 | | ^3B2 | 2 | 0.4996889 | 13.59723 | 109669.042 | 98.72 | | ^3B2 | 3 | 0.5728609 | 15.58834 | 125728.437 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5756788 | 15.66502 | 126346.887 | 96.27 | | ^1A2 | 2 | 0.5790912 | 15.75787 | 127095.820 | 93.99 | | ^1A2 | 3 | 0.7298853 | 19.86119 | 160191.308 | 92.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5462105 | 14.86314 | 119879.342 | 99.04 | | ^3A2 | 2 | 0.5694563 | 15.49569 | 124981.215 | 98.30 | | ^3A2 | 3 | 0.7231507 | 19.67793 | 158713.226 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5079334997 2 ^1A1 -112.4685851961 3 ^1A1 -112.3234680995 1 ^3A1 -112.5381088489 2 ^3A1 -112.5023712015 3 ^3A1 -112.4521292526 1 ^1B1 -112.5696158276 2 ^1B1 -112.4420461702 3 ^1B1 -112.3498093896 1 ^3B1 -112.6536952236 2 ^3B1 -112.4671105174 3 ^3B1 -112.3939385301 1 ^1B2 -112.5696158276 2 ^1B2 -112.4420461702 3 ^1B2 -112.3498093896 1 ^3B2 -112.6536952236 2 ^3B2 -112.4671105174 3 ^3B2 -112.3939385301 1 ^1A2 -112.3911206663 2 ^1A2 -112.3877082757 3 ^1A2 -112.2369141358 1 ^3A2 -112.4205889692 2 ^3A2 -112.3973431246 3 ^3A2 -112.2436487704 Total SCF energy: -112.6080984125 Total RSTAR energy: -112.9667994456 Total CC3 energy: -112.9802620129 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4541718 | 12.35864 | 99679.186 | 93.55 | | ^1A1 | 2 | 0.4945032 | 13.45612 | 108530.896 | 94.99 | | ^1A1 | 3 | 0.6388020 | 17.38269 | 140200.843 | 93.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4248638 | 11.56113 | 93246.832 | 98.68 | | ^3A1 | 2 | 0.4614048 | 12.55546 | 101266.655 | 98.64 | | ^3A1 | 3 | 0.5148838 | 14.01070 | 113003.937 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3942431 | 10.72790 | 86526.368 | 93.73 | | ^1B1 | 2 | 0.5212513 | 14.18397 | 114401.432 | 94.76 | | ^1B1 | 3 | 0.6141483 | 16.71182 | 134789.965 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3118154 | 8.48493 | 68435.573 | 99.03 | | ^3B1 | 2 | 0.4963000 | 13.50501 | 108925.267 | 98.44 | | ^3B1 | 3 | 0.5716454 | 15.55526 | 125461.656 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3942431 | 10.72790 | 86526.368 | 93.73 | | ^1B2 | 2 | 0.5212513 | 14.18397 | 114401.432 | 94.76 | | ^1B2 | 3 | 0.6141483 | 16.71182 | 134789.965 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3118154 | 8.48493 | 68435.573 | 99.03 | | ^3B2 | 2 | 0.4963000 | 13.50501 | 108925.267 | 98.44 | | ^3B2 | 3 | 0.5716454 | 15.55526 | 125461.656 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5736559 | 15.60997 | 125902.913 | 95.50 | | ^1A2 | 2 | 0.5757074 | 15.66580 | 126353.177 | 92.16 | | ^1A2 | 3 | 0.7223516 | 19.65619 | 158537.841 | 86.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5457144 | 14.84964 | 119770.468 | 98.84 | | ^3A2 | 2 | 0.5660051 | 15.40178 | 124223.764 | 97.73 | | ^3A2 | 3 | 0.7196392 | 19.58238 | 157942.540 | 98.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5260902191 2 ^1A1 -112.4857588625 3 ^1A1 -112.3414599644 1 ^3A1 -112.5553981805 2 ^3A1 -112.5188571797 3 ^3A1 -112.4653781883 1 ^1B1 -112.5860188672 2 ^1B1 -112.4590107308 3 ^1B1 -112.3661137392 1 ^3B1 -112.6684465958 2 ^3B1 -112.4839619766 3 ^3B1 -112.4086166404 1 ^1B2 -112.5860188672 2 ^1B2 -112.4590107308 3 ^1B2 -112.3661137392 1 ^3B2 -112.6684465958 2 ^3B2 -112.4839619766 3 ^3B2 -112.4086166404 1 ^1A2 -112.4066061276 2 ^1A2 -112.4045545741 3 ^1A2 -112.2579104545 1 ^3A2 -112.4345476030 2 ^3A2 -112.4142568920 3 ^3A2 -112.2606228413 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 43487.543 10916.267 Date and time (Linux) : Wed Jan 22 18:17:08 2020 Host name : nazare081.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 4 minutes 58 seconds Total wall time used in DALTON: 3 hours 1 minute 59 seconds Date and time (Linux) : Wed Jan 22 18:17:08 2020 Host name : nazare081.cluster