************************************************************************ *************** 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 20:18:24 2020 Host name : nazare049.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.33 seconds Total CPU time used in HERMIT: 4.65 seconds Total wall time used in HERMIT: 1.18 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 20:18:25 2020 Host name : nazare049.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 -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 1.17 seconds WALL time used in FORMSUP is 0.59 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 : 2.502 0.926 .-----------------------------------. | --- 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 20:18:26 2020 Host name : nazare049.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 : 2.60 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 20:18:26 2020 Host name : nazare049.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.0363024683183113 Iter. 1: Coupled cluster CC2 energy : -113.0361898617262426 Iter. 2: Coupled cluster CC2 energy : -113.0390874633623071 Iter. 3: Coupled cluster CC2 energy : -113.0395348846096937 Iter. 4: Coupled cluster CC2 energy : -113.0394531069004955 Iter. 5: Coupled cluster CC2 energy : -113.0394496794908434 Iter. 6: Coupled cluster CC2 energy : -113.0394520643223757 Iter. 7: Coupled cluster CC2 energy : -113.0394521864586324 Iter. 8: Coupled cluster CC2 energy : -113.0394520743582945 Iter. 9: Coupled cluster CC2 energy : -113.0394520766337081 CC2 energy converged to within 0.10D-07 is -113.039452076634 Final 2-norm of the CC vector function: 6.40742966D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6080984125 Total MP2 energy: -113.0363024683 Total CC2 energy: -113.0394520766 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4604873720 12.5304988031 2 0.5019470542 13.6586741435 3 0.6437413005 17.5170918602 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.578964704640555 @@ 1 2 -112.537505022483359 @@ 1 3 -112.395710776117085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2338 % Double Excitation Contribution : 3.7662 % ||T1||/||T2|| : 5.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.966946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064996 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066815 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.047233 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069623 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2577 % Double Excitation Contribution : 2.7423 % ||T1||/||T2|| : 5.9554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.046742 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082315 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.044549 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.045922 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.045922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8755 % Double Excitation Contribution : 4.1245 % ||T1||/||T2|| : 4.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.300143 | | 1 1 | 3 5 | 223 | | 0.858749 | | 2 2 | 1 1 | 276 | | -0.224279 | | 3 3 | 1 1 | 307 | | -0.224279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053266 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.068500 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.048250 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.064369 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.064369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040618 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4300316238 11.7017557377 2 0.4658085059 12.6752942219 3 0.5220768951 14.2064349806 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.609420452831500 @@ 1 2 -112.573643570749638 @@ 1 3 -112.517375181500057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2044 % Double Excitation Contribution (+/-): 0.2110 % / 0.5845 % ||T1||/||T2|| : 11.1667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.841739 | | 1 1 | 2 5 | 222 | | -0.495569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.018225 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.020673 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.018029 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027172 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.018029 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1420 % Double Excitation Contribution (+/-): 0.2007 % / 0.6573 % ||T1||/||T2|| : 10.7494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.488396 | | 1 1 | 2 5 | 222 | | 0.829299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039364 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022944 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.019088 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.020419 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.019088 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.020419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2638 % Double Excitation Contribution (+/-): 0.2913 % / 0.4449 % ||T1||/||T2|| : 11.6117 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 | 276 | | 0.539376 | | 2 2 | 2 1 | 277 | | 0.382079 | | 3 3 | 1 1 | 307 | | 0.539376 | | 3 3 | 2 1 | 308 | | 0.382079 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.021564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4004691002 10.8973185504 2 0.5255170244 14.3000456592 3 0.6126936491 16.6722422890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.638982976411910 @@ 2 2 -112.513935052257338 @@ 2 3 -112.426758427519587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4791 % Double Excitation Contribution : 3.5209 % ||T1||/||T2|| : 5.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.905187 | | 2 1 | 2 5 | 126 | | 0.324138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.047893 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.045094 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.052822 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060711 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.042333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9003 % Double Excitation Contribution : 3.0997 % ||T1||/||T2|| : 5.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.344337 | | 2 1 | 2 5 | 126 | | 0.897848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.053974 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051647 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065746 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.041778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8863 % Double Excitation Contribution : 5.1137 % ||T1||/||T2|| : 4.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.845287 | | 2 1 | 2 4 | 95 | | 0.405319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064556 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049273 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076632 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.047825 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.051091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139472567 8.5429394224 2 0.5024025836 13.6710697314 3 0.5703006627 15.5186704492 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.725504819982959 @@ 2 2 -112.537049492997852 @@ 2 3 -112.469151413887133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4161 % Double Excitation Contribution (+/-): 0.1393 % / 0.4445 % ||T1||/||T2|| : 13.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.800625 | | 2 1 | 2 5 | 126 | | 0.544581 | | 2 1 | 3 5 | 127 | | -0.217111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017506 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0930 % Double Excitation Contribution (+/-): 0.2116 % / 0.6955 % ||T1||/||T2|| : 10.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.566252 | | 2 1 | 2 5 | 126 | | 0.796038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025533 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.019556 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022786 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024131 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021229 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.019051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.4435 % / 1.0496 % ||T1||/||T2|| : 8.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.802059 | | 2 1 | 2 4 | 95 | | -0.520380 | | 2 1 | 3 4 | 96 | | 0.214038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.028956 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4004691002 10.8973185504 2 0.5255170244 14.3000456592 3 0.6126936491 16.6722422890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.638982976411924 @@ 3 2 -112.513935052256983 @@ 3 3 -112.426758427519601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4791 % Double Excitation Contribution : 3.5209 % ||T1||/||T2|| : 5.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.905187 | | 3 1 | 2 5 | 126 | | 0.324138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.045094 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.047893 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.052822 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060711 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.042333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9003 % Double Excitation Contribution : 3.0997 % ||T1||/||T2|| : 5.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.344337 | | 3 1 | 2 5 | 126 | | 0.897848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.041778 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.053974 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051647 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8863 % Double Excitation Contribution : 5.1137 % ||T1||/||T2|| : 4.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.845287 | | 3 1 | 2 4 | 95 | | 0.405319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076632 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.047825 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051091 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064556 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.049273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139472567 8.5429394224 2 0.5024025836 13.6710697314 3 0.5703006627 15.5186704492 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.725504819982973 @@ 3 2 -112.537049492997525 @@ 3 3 -112.469151413887147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4161 % Double Excitation Contribution (+/-): 0.1393 % / 0.4445 % ||T1||/||T2|| : 13.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.800625 | | 3 1 | 2 5 | 126 | | 0.544581 | | 3 1 | 3 5 | 127 | | -0.217111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017506 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0930 % Double Excitation Contribution (+/-): 0.2116 % / 0.6955 % ||T1||/||T2|| : 10.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.566252 | | 3 1 | 2 5 | 126 | | 0.796038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.019556 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025533 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022786 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024131 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.019051 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.4435 % / 1.0496 % ||T1||/||T2|| : 8.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.802059 | | 3 1 | 2 4 | 95 | | -0.520380 | | 3 1 | 3 4 | 96 | | 0.214038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024733 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.028956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5810850661 15.8121289931 2 0.5899556512 16.0535098910 3 0.7380774097 20.0841079729 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.458367010504901 @@ 4 2 -112.449496425457923 @@ 4 3 -112.301374666902390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1405 % Double Excitation Contribution : 2.8595 % ||T1||/||T2|| : 5.8284 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 | 112 | | -0.571378 | | 2 3 | 2 1 | 113 | | -0.360063 | | 3 2 | 1 1 | 81 | | 0.571378 | | 3 2 | 2 1 | 82 | | 0.360063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.007424 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.007424 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007557 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010396 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014124 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.007919 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010045 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.008149 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007557 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010396 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.014124 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.007919 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010045 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008149 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007557 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.014124 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010045 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010396 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.007919 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008149 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007557 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.014124 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010045 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010396 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.007919 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.008149 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.007749 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013086 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012738 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007284 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.010218 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013055 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.009173 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.007749 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010247 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.008864 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.011038 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031135 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.010388 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023787 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.007009 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008981 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.017137 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.013222 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015711 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.006983 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014723 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.013222 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013030 | | 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | 0.007182 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008242 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.007749 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010247 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.008864 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.011038 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.031135 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.010388 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.023787 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.007009 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008981 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008045 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.007246 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.006973 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.007395 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008215 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008242 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.006973 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013086 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012738 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007284 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.010218 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.031135 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.007974 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.026600 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.011575 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014723 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.013222 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013030 | | 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007182 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.007749 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.031135 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.007974 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.026600 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.011575 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008045 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.007246 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.007395 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.008215 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013055 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009173 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.017137 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.013222 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015711 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.006983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.006764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7143 % Double Excitation Contribution : 3.2857 % ||T1||/||T2|| : 5.4254 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 | 112 | | 0.580282 | | 2 3 | 2 1 | 113 | | 0.349863 | | 3 2 | 1 1 | 81 | | 0.580282 | | 3 2 | 2 1 | 82 | | 0.349863 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.037476 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2498 % Double Excitation Contribution : 3.7502 % ||T1||/||T2|| : 5.0661 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 | 112 | | -0.265991 | | 2 3 | 2 1 | 113 | | 0.437798 | | 3 2 | 1 1 | 81 | | -0.265991 | | 3 2 | 2 1 | 82 | | 0.437798 | | 4 1 | 1 5 | 65 | | 0.651349 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.040535 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.040052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038731 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5522130088 15.0264803485 2 0.5806509226 15.8003153454 3 0.7287379930 19.8299695153 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.487239067823495 @@ 4 2 -112.458801154081797 @@ 4 3 -112.310714083656563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2011 % Double Excitation Contribution (+/-): 0.2035 % / 0.5953 % ||T1||/||T2|| : 11.1435 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 | 112 | | 0.556921 | | 2 3 | 2 1 | 113 | | 0.375974 | | 3 2 | 1 1 | 81 | | 0.556921 | | 3 2 | 2 1 | 82 | | 0.375974 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003838 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003681 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004918 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.005599 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.003650 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.004039 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.003807 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.005599 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.004039 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004918 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.003650 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.003807 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003681 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003838 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006048 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006038 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004771 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005900 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.004093 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004771 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004384 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005771 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.004714 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004305 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003690 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005679 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004918 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.003932 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004199 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005153 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012091 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.003581 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009815 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010580 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005860 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004204 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004917 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008253 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005436 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007512 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007146 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006473 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006604 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.004099 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004038 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003873 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003690 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005679 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004918 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.003932 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004199 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005153 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012091 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.003581 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010580 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004204 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.003953 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004148 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009815 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005860 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004099 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003732 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004102 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004038 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003873 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006048 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006038 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004771 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005900 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.004093 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004771 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014092 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012745 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005326 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007146 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006473 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006604 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014092 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012745 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005326 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.003953 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004148 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.003732 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004102 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004384 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005771 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004714 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004305 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008253 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005436 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007512 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.004917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.003575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9844 % Double Excitation Contribution (+/-): 0.2417 % / 0.7739 % ||T1||/||T2|| : 9.8725 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 | 112 | | 0.577391 | | 2 3 | 2 1 | 113 | | 0.362213 | | 3 2 | 1 1 | 81 | | -0.577391 | | 3 2 | 2 1 | 82 | | -0.362213 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005056 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.005443 | | 3 2 1 1 | 1 1 5 3 | 125 63 | (-) 14137 | -0.004130 | | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.007014 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005367 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005443 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005367 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | -0.005293 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (-) 28087 | -0.004130 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.012553 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009970 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.004539 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009970 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.007217 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.004539 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004086 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004086 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004086 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004086 | | 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | -0.004843 | | 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | 0.004843 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006590 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006612 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005224 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006436 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004453 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005163 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.004671 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006602 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004934 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004633 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005743 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005174 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.004483 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004343 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005577 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013659 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.004158 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011171 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011186 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006889 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004676 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | 0.005427 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008481 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.005630 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007419 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.007534 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007713 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007022 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004583 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004321 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004164 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005743 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005174 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.004483 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004343 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005577 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013659 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.004158 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011186 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004676 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.004066 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004096 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011171 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.006889 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004583 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004143 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004321 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004164 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006590 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006612 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005224 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006436 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.004453 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.005163 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017794 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005105 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014267 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005707 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007534 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007713 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007022 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.017794 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.005105 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014267 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005707 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004066 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004096 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004143 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004671 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006602 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004934 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004633 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008481 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005630 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007419 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.005427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.004031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1991 % Double Excitation Contribution (+/-): 0.1833 % / 0.6177 % ||T1||/||T2|| : 11.1289 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 | 113 | | 0.231595 | | 3 2 | 2 1 | 82 | | 0.231595 | | 4 1 | 1 5 | 65 | | 0.928831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021136 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.025195 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.018488 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020517 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017899 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.0394520766337081 Iter. 1: Coupled cluster CCSD energy : -113.0390448445370168 Iter. 2: Coupled cluster CCSD energy : -113.0449927031707631 Iter. 3: Coupled cluster CCSD energy : -113.0453224753290726 Iter. 4: Coupled cluster CCSD energy : -113.0452787610074381 Iter. 5: Coupled cluster CCSD energy : -113.0452906324546234 Iter. 6: Coupled cluster CCSD energy : -113.0452891474753301 Iter. 7: Coupled cluster CCSD energy : -113.0452888629001080 Iter. 8: Coupled cluster CCSD energy : -113.0452886381205104 Iter. 9: Coupled cluster CCSD energy : -113.0452886042127574 Iter. 10: Coupled cluster CCSD energy : -113.0452885942900281 CCSD energy converged to within 0.10D-07 is -113.045288594290 Final 2-norm of the CC vector function: 4.62737073D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6080984125 Total RSTAR energy: -113.0394520766 Total CCSD energy: -113.0452885943 +--------------------------------------------+ ! 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: 118745 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 0.4595924587 12.5061469738 2 0.4988869998 13.5754058302 3 0.6440887156 17.5265455067 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.585696135586801 @@ 1 2 -112.546401594444404 @@ 1 3 -112.401199878644064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8227 % Double Excitation Contribution : 5.1773 % ||T1||/||T2|| : 4.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.959653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063980 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076156 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.059210 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.079958 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.079958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7907 % Double Excitation Contribution : 4.2093 % ||T1||/||T2|| : 4.7704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056533 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.096213 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.070265 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.050803 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.050803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6241 % Double Excitation Contribution : 5.3759 % ||T1||/||T2|| : 4.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.226111 | | 1 1 | 3 5 | 223 | | 0.879107 | | 2 2 | 1 1 | 276 | | -0.212466 | | 3 3 | 1 1 | 307 | | -0.212466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053704 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.077372 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.059582 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.076095 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.076095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194550 Printed all double excitations greater than 0.046372 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.4293830625 11.6841074875 2 0.4651574066 12.6575769084 3 0.5145335101 14.0011690331 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.615905531769130 @@ 1 2 -112.580131187715324 @@ 1 3 -112.530755084157036 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 : 98.9413 % Double Excitation Contribution (+/-): 0.1980 % / 0.8607 % ||T1||/||T2|| : 9.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.843097 | | 1 1 | 2 5 | 222 | | -0.489813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.023385 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.032759 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.032759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8849 % Double Excitation Contribution (+/-): 0.1684 % / 0.9467 % ||T1||/||T2|| : 9.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.483996 | | 1 1 | 2 5 | 222 | | 0.828243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043571 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.027555 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.022019 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.024160 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.022019 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.024160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1171 % Double Excitation Contribution (+/-): 0.3014 % / 0.5815 % ||T1||/||T2|| : 10.5954 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 | 276 | | 0.534457 | | 2 2 | 2 1 | 277 | | 0.383711 | | 3 3 | 1 1 | 307 | | 0.534457 | | 3 3 | 2 1 | 308 | | 0.383711 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.020292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.3972454948 10.8095997841 2 0.5246662999 14.2768962697 3 0.6167175449 16.7817380636 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.648043099511696 @@ 2 2 -112.520622294349437 @@ 2 3 -112.428571049380182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8475 % Double Excitation Contribution : 5.1525 % ||T1||/||T2|| : 4.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897390 | | 2 1 | 2 5 | 126 | | 0.323415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.050265 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.060427 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052695 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058086 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.070509 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.053485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7671 % Double Excitation Contribution : 4.2329 % ||T1||/||T2|| : 4.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.340601 | | 2 1 | 2 5 | 126 | | 0.893129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042310 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.069541 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.049164 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.077435 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.049148 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9822 % Double Excitation Contribution : 6.0178 % ||T1||/||T2|| : 3.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.824197 | | 2 1 | 2 4 | 95 | | 0.429443 | | 2 1 | 3 4 | 96 | | -0.194091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055188 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073767 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.050866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049062 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.3128739703 8.5137338146 2 0.4999864140 13.6053224117 3 0.5726375427 15.5822601879 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.732414624008015 @@ 2 2 -112.545302180269758 @@ 2 3 -112.472651051574303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1903 % Double Excitation Contribution (+/-): 0.1293 % / 0.6804 % ||T1||/||T2|| : 11.0682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.799618 | | 2 1 | 2 5 | 126 | | 0.543869 | | 2 1 | 3 5 | 127 | | -0.217540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022452 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019009 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023437 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.018055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7347 % Double Excitation Contribution (+/-): 0.1933 % / 1.0720 % ||T1||/||T2|| : 8.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.565370 | | 2 1 | 2 5 | 126 | | 0.795149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035488 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023589 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027467 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031040 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.023611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4802 % Double Excitation Contribution (+/-): 0.3317 % / 1.1881 % ||T1||/||T2|| : 8.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.787441 | | 2 1 | 2 4 | 95 | | -0.533636 | | 2 1 | 3 4 | 96 | | 0.226510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024656 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.3972454948 10.8095997841 2 0.5246662999 14.2768962697 3 0.6167175449 16.7817380636 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.648043099511639 @@ 3 2 -112.520622294349437 @@ 3 3 -112.428571049380125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8475 % Double Excitation Contribution : 5.1525 % ||T1||/||T2|| : 4.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897390 | | 3 1 | 2 5 | 126 | | 0.323415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052695 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.050265 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.060427 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058086 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.070509 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.053485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7671 % Double Excitation Contribution : 4.2329 % ||T1||/||T2|| : 4.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.340601 | | 3 1 | 2 5 | 126 | | 0.893129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042310 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049503 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.069541 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.049164 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.077435 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.049148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9822 % Double Excitation Contribution : 6.0178 % ||T1||/||T2|| : 3.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.824197 | | 3 1 | 2 4 | 95 | | 0.429443 | | 3 1 | 3 4 | 96 | | -0.194091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073767 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.050866 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049062 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.3128739703 8.5137338146 2 0.4999864140 13.6053224117 3 0.5726375427 15.5822601879 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.732414624007973 @@ 3 2 -112.545302180269786 @@ 3 3 -112.472651051574260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1903 % Double Excitation Contribution (+/-): 0.1293 % / 0.6804 % ||T1||/||T2|| : 11.0682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.799618 | | 3 1 | 2 5 | 126 | | 0.543869 | | 3 1 | 3 5 | 127 | | -0.217540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022452 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019009 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023437 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.018055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7347 % Double Excitation Contribution (+/-): 0.1933 % / 1.0720 % ||T1||/||T2|| : 8.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.565370 | | 3 1 | 2 5 | 126 | | 0.795149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023589 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035488 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027467 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031040 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.023611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4802 % Double Excitation Contribution (+/-): 0.3317 % / 1.1881 % ||T1||/||T2|| : 8.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.787441 | | 3 1 | 2 4 | 95 | | -0.533636 | | 3 1 | 3 4 | 96 | | 0.226510 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024656 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.5757762499 15.6676687562 2 0.5794149889 15.7666838808 3 0.7308398436 19.8871637811 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.469512344347550 @@ 4 2 -112.465873605359846 @@ 4 3 -112.314448750655941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3091 % Double Excitation Contribution : 3.6909 % ||T1||/||T2|| : 5.1082 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 | 112 | | -0.562543 | | 2 3 | 2 1 | 113 | | -0.365996 | | 3 2 | 1 1 | 81 | | 0.562543 | | 3 2 | 2 1 | 82 | | 0.365996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.014614 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.008865 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.014614 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.008865 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007836 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010799 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.018712 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.010383 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015392 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010310 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009034 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007836 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010799 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.018712 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010383 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015392 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010310 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009034 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007836 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.018712 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015392 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009034 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010799 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010383 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010310 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007836 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.018712 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015392 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009034 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010799 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.010383 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010310 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.012453 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009762 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.011327 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.010689 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.008597 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013741 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010486 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.012453 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011949 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.009973 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.012157 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031353 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.015314 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023051 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008339 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.021295 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.017365 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019474 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008111 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.018741 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.017365 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014385 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.012453 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011949 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.009973 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012157 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.031353 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.015314 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.023051 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008339 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.011906 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009029 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009762 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008805 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.010562 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009661 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009654 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.010562 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.011327 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.010689 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.008597 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.031353 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.012760 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.027959 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012113 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.018741 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.017365 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014385 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.012453 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009762 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.031353 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.012760 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.027959 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012113 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.011906 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009029 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009762 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008805 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009661 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009654 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013741 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010486 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.021295 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.017365 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.019474 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.007685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0860 % Double Excitation Contribution : 5.9140 % ||T1||/||T2|| : 3.9886 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 | 112 | | 0.561892 | | 2 3 | 2 1 | 113 | | 0.358553 | | 3 2 | 1 1 | 81 | | 0.561892 | | 3 2 | 2 1 | 82 | | 0.358553 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.071856 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.063883 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.063883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.193996 Printed all double excitations greater than 0.048637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7836 % Double Excitation Contribution : 7.2164 % ||T1||/||T2|| : 3.5857 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 | 112 | | -0.239466 | | 2 3 | 2 1 | 113 | | 0.324853 | | 3 2 | 1 1 | 81 | | -0.239466 | | 3 2 | 2 1 | 82 | | 0.324853 | | 4 1 | 1 5 | 65 | | 0.769048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.074735 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.073521 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.073521 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.095436 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058923 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053727 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.5461786275 14.8622764799 2 0.5696828392 15.5018586164 3 0.7238763869 19.6976784834 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.499109966801683 @@ 4 2 -112.475605755048733 @@ 4 3 -112.321412207428054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0498 % Double Excitation Contribution (+/-): 0.1742 % / 0.7759 % ||T1||/||T2|| : 10.2099 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 | 112 | | 0.551763 | | 2 3 | 2 1 | 113 | | 0.380601 | | 3 2 | 1 1 | 81 | | 0.551763 | | 3 2 | 2 1 | 82 | | 0.380601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.005851 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.005851 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004264 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005331 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004196 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005138 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.004771 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005289 | | 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | -0.003928 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008345 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005093 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006850 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005078 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004021 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008345 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006850 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004021 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005289 | | 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | 0.003928 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005093 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005078 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005138 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005331 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.004771 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004196 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004264 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.004850 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005480 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005071 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004100 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004652 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005951 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005306 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005037 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006049 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006388 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005897 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.004425 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004485 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005779 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010834 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.004683 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007223 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009888 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.004452 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.003923 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010072 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006738 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009209 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007914 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008115 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007345 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.003986 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006049 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006388 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005897 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.004425 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004485 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005779 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010834 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.004683 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009888 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.003923 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004395 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006357 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004919 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.004820 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004832 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004665 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007223 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.004452 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005101 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004998 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.004850 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005480 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005071 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004100 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015005 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005727 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014085 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004144 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005710 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007914 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.008115 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007345 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.003986 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015005 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005727 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014085 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004144 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005710 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004395 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006357 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.004919 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.004820 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004832 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004665 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005101 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004998 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004652 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005951 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005306 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005037 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010072 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006738 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.003899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3314 % Double Excitation Contribution (+/-): 0.2010 % / 1.4677 % ||T1||/||T2|| : 7.6766 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 | 112 | | 0.567277 | | 2 3 | 2 1 | 113 | | 0.370555 | | 3 2 | 1 1 | 81 | | -0.567277 | | 3 2 | 2 1 | 82 | | -0.370555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.036592 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.032621 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.032621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7835 % Double Excitation Contribution (+/-): 0.1679 % / 1.0486 % ||T1||/||T2|| : 9.0113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.957292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027605 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035083 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.026434 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.026619 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.026619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022059 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.0452885942900281 Iter. 1: Coupled cluster CC3 energy : -113.0593125227866125 Iter. 2: Coupled cluster CC3 energy : -113.0590475148254939 Iter. 3: Coupled cluster CC3 energy : -113.0593902027875401 Iter. 4: Coupled cluster CC3 energy : -113.0594512999888650 Iter. 5: Coupled cluster CC3 energy : -113.0594407584081438 Iter. 6: Coupled cluster CC3 energy : -113.0594421478933498 Iter. 7: Coupled cluster CC3 energy : -113.0594421790753188 Iter. 8: Coupled cluster CC3 energy : -113.0594421528790718 Iter. 9: Coupled cluster CC3 energy : -113.0594421338168019 Iter. 10: Coupled cluster CC3 energy : -113.0594421332529009 CC3 energy converged to within 0.10D-07 is -113.059442133253 Final 2-norm of the CC vector function: 1.70101130D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6080984125 Total RSTAR energy: -113.0452885943 Total CC3 energy: -113.0594421333 +--------------------------------------------+ ! 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: 118745 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= 0.644089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4538835252 12.3507989916 2 0.4944385821 13.4543582246 3 0.6390078389 17.3882878165 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.605558608023586 @@ 1 2 -112.565003551194494 @@ 1 3 -112.420434294387704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4766 % Double Excitation Contribution : 6.5234 % ||T1||/||T2|| : 3.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.953153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076310 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083897 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061517 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.092556 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.092556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193367 Printed all double excitations greater than 0.051082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9665 % Double Excitation Contribution : 5.0335 % ||T1||/||T2|| : 4.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.957488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062245 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103740 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.072009 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.059343 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.059343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2362 % Double Excitation Contribution : 6.7638 % ||T1||/||T2|| : 3.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.885731 | | 2 2 | 1 1 | 276 | | -0.201976 | | 3 3 | 1 1 | 307 | | -0.201976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.064921 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.088013 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.063206 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.088373 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.088373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.193118 Printed all double excitations greater than 0.052015 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= 0.639008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453892 12.351040 2 0.494444 13.454512 3 0.639015 17.388490 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.420426877479485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4766 % Double Excitation Contribution : 6.5234 % ||T1||/||T2|| : 3.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.953153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076310 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083898 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061517 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.092556 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.092556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193367 Printed all double excitations greater than 0.051082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9665 % Double Excitation Contribution : 5.0335 % ||T1||/||T2|| : 4.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.957487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062246 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103740 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.072008 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.059343 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.059343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2362 % Double Excitation Contribution : 6.7638 % ||T1||/||T2|| : 3.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.885731 | | 2 2 | 1 1 | 276 | | -0.201976 | | 3 3 | 1 1 | 307 | | -0.201976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.064921 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.088013 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.063206 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.088373 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.088373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.193118 Printed all double excitations greater than 0.052015 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= 0.494444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454275 12.361458 2 0.494705 13.461606 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= 0.494705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454275 12.361447 2 0.494705 13.461599 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 -112.564737463209937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5514 % Double Excitation Contribution : 6.4486 % ||T1||/||T2|| : 3.8088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.953539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075442 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083378 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061409 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.091910 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.091910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193444 Printed all double excitations greater than 0.050788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0107 % Double Excitation Contribution : 4.9893 % ||T1||/||T2|| : 4.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.957660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061876 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103277 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.071940 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.058883 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.058883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044674 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454375 12.364186 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454375 12.364182 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.605066799040927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5691 % Double Excitation Contribution : 6.4309 % ||T1||/||T2|| : 3.8144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.953626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075223 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083239 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061383 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.091753 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.091753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193462 Printed all double excitations greater than 0.050718 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.514534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4249977454 11.5647769395 2 0.4616396269 12.5618532552 3 0.5146825486 14.0052245759 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.634444387812721 @@ 1 2 -112.597802506313229 @@ 1 3 -112.544759584659516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2487 % / 1.0750 % ||T1||/||T2|| : 8.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.851254 | | 1 1 | 2 5 | 222 | | -0.473480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024761 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037992 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6427 % Double Excitation Contribution (+/-): 0.2043 % / 1.1529 % ||T1||/||T2|| : 8.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.452652 | | 1 1 | 2 5 | 222 | | 0.847655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048892 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029131 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024227 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028110 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024227 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.3812 % / 0.6782 % ||T1||/||T2|| : 9.6640 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 | 276 | | 0.537763 | | 2 2 | 2 1 | 277 | | 0.381737 | | 3 3 | 1 1 | 307 | | 0.537763 | | 3 3 | 2 1 | 308 | | 0.381737 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020586 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= 0.514683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424998 11.564773 2 0.461640 12.561852 3 0.514683 14.005227 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 -112.544759490244573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2487 % / 1.0750 % ||T1||/||T2|| : 8.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.851254 | | 1 1 | 2 5 | 222 | | -0.473480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024761 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037992 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6427 % Double Excitation Contribution (+/-): 0.2043 % / 1.1529 % ||T1||/||T2|| : 8.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.452652 | | 1 1 | 2 5 | 222 | | 0.847655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048892 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029131 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024227 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028110 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024227 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.3812 % / 0.6782 % ||T1||/||T2|| : 9.6640 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 | 276 | | 0.537763 | | 2 2 | 2 1 | 277 | | 0.381737 | | 3 3 | 1 1 | 307 | | 0.537763 | | 3 3 | 2 1 | 308 | | 0.381737 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020586 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= 0.461640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425105 11.567688 2 0.461719 12.564026 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.597722675719055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6802 % Double Excitation Contribution (+/-): 0.2479 % / 1.0720 % ||T1||/||T2|| : 8.6468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.851072 | | 1 1 | 2 5 | 222 | | -0.473852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024731 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037917 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6461 % Double Excitation Contribution (+/-): 0.2037 % / 1.1502 % ||T1||/||T2|| : 8.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.453351 | | 1 1 | 2 5 | 222 | | 0.847304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048787 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029106 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024210 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028053 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024210 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023271 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425185 11.569883 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.634256737693704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6834 % Double Excitation Contribution (+/-): 0.2473 % / 1.0693 % ||T1||/||T2|| : 8.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.851096 | | 1 1 | 2 5 | 222 | | -0.473837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024716 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037853 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.616718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3935055113 10.7078296561 2 0.5206173816 14.1667195958 3 0.6134911289 16.6939428170 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.665936621973941 @@ 2 2 -112.538824751700673 @@ 2 3 -112.445951004385790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6750 % Double Excitation Contribution : 6.3250 % ||T1||/||T2|| : 3.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.895923 | | 2 1 | 2 5 | 126 | | 0.312132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058488 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070383 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061952 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068339 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077929 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7412 % Double Excitation Contribution : 5.2588 % ||T1||/||T2|| : 4.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.329834 | | 2 1 | 2 5 | 126 | | 0.892132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.080259 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058992 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.088099 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051366 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5822 % Double Excitation Contribution : 8.4178 % ||T1||/||T2|| : 3.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.811088 | | 2 1 | 2 4 | 95 | | 0.428359 | | 2 1 | 3 4 | 96 | | -0.194533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071245 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092358 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.064640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058027 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= 0.613491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393512 10.708002 2 0.520623 14.166883 3 0.613494 16.694028 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.445947865708959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6750 % Double Excitation Contribution : 6.3250 % ||T1||/||T2|| : 3.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.895921 | | 2 1 | 2 5 | 126 | | 0.312137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058488 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070382 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061952 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068338 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077928 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7412 % Double Excitation Contribution : 5.2588 % ||T1||/||T2|| : 4.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.329831 | | 2 1 | 2 5 | 126 | | 0.892133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.080259 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058991 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.088099 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051366 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5847 % Double Excitation Contribution : 8.4153 % ||T1||/||T2|| : 3.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.811103 | | 2 1 | 2 4 | 95 | | 0.428359 | | 2 1 | 3 4 | 96 | | -0.194527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071223 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092335 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.064627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058018 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= 0.520623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393716 10.713561 2 0.520827 14.172425 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= 0.520827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393716 10.713551 2 0.520827 14.172416 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 -112.538615421665639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7092 % Double Excitation Contribution : 6.2908 % ||T1||/||T2|| : 3.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896008 | | 2 1 | 2 5 | 126 | | 0.312352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058304 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070113 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061680 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067913 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077665 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7767 % Double Excitation Contribution : 5.2233 % ||T1||/||T2|| : 4.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.329986 | | 2 1 | 2 5 | 126 | | 0.892236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046040 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.079976 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058519 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.087657 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051295 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045709 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393976 10.720619 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393975 10.720607 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 -112.665467051965038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7516 % Double Excitation Contribution : 6.2484 % ||T1||/||T2|| : 3.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896150 | | 2 1 | 2 5 | 126 | | 0.312527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058049 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.069776 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061356 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067426 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077354 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049994 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.572638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3110457333 8.4639849569 2 0.4960502345 13.4982135176 3 0.5711456376 15.5416633853 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.748396399910007 @@ 2 2 -112.563391898781305 @@ 2 3 -112.488296495626997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1536 % / 0.8270 % ||T1||/||T2|| : 10.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.802655 | | 2 1 | 2 5 | 126 | | 0.539031 | | 2 1 | 3 5 | 127 | | -0.215395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026357 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4369 % Double Excitation Contribution (+/-): 0.2401 % / 1.3230 % ||T1||/||T2|| : 7.9357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.559148 | | 2 1 | 2 5 | 126 | | 0.798018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041381 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.027066 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025720 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.4624 % / 1.6162 % ||T1||/||T2|| : 6.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.785624 | | 2 1 | 2 4 | 95 | | -0.530274 | | 2 1 | 3 4 | 96 | | 0.229457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 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= 0.571146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311047 8.464032 2 0.496051 13.498238 3 0.571141 15.541524 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.488301608197673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1536 % / 0.8270 % ||T1||/||T2|| : 10.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.802655 | | 2 1 | 2 5 | 126 | | 0.539031 | | 2 1 | 3 5 | 127 | | -0.215395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026357 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4369 % Double Excitation Contribution (+/-): 0.2401 % / 1.3230 % ||T1||/||T2|| : 7.9357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.559146 | | 2 1 | 2 5 | 126 | | 0.798020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041381 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.027066 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025720 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.4624 % / 1.6162 % ||T1||/||T2|| : 6.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.785624 | | 2 1 | 2 4 | 95 | | -0.530274 | | 2 1 | 3 4 | 96 | | 0.229457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 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= 0.496051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311183 8.467714 2 0.496203 13.502381 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= 0.496203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311183 8.467710 2 0.496203 13.502378 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 -112.563238838524782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0226 % Double Excitation Contribution (+/-): 0.1533 % / 0.8241 % ||T1||/||T2|| : 10.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.802616 | | 2 1 | 2 5 | 126 | | 0.539104 | | 2 1 | 3 5 | 127 | | -0.215423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026280 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022129 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4445 % Double Excitation Contribution (+/-): 0.2389 % / 1.3166 % ||T1||/||T2|| : 7.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.559176 | | 2 1 | 2 5 | 126 | | 0.798041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041244 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026971 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031744 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034018 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025627 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024944 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311493 8.476158 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311493 8.476150 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 -112.747949336017129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1524 % / 0.8174 % ||T1||/||T2|| : 10.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.802571 | | 2 1 | 2 5 | 126 | | 0.539218 | | 2 1 | 3 5 | 127 | | -0.215445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026105 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021931 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019696 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.616718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3935055113 10.7078296561 2 0.5206173816 14.1667195958 3 0.6134911289 16.6939428170 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.665936621973927 @@ 3 2 -112.538824751700616 @@ 3 3 -112.445951004385776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6750 % Double Excitation Contribution : 6.3250 % ||T1||/||T2|| : 3.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.895923 | | 3 1 | 2 5 | 126 | | 0.312132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061952 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058488 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070383 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068339 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077929 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7412 % Double Excitation Contribution : 5.2588 % ||T1||/||T2|| : 4.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.329834 | | 3 1 | 2 5 | 126 | | 0.892132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057503 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.080259 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058992 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.088099 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5822 % Double Excitation Contribution : 8.4178 % ||T1||/||T2|| : 3.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.811088 | | 3 1 | 2 4 | 95 | | 0.428359 | | 3 1 | 3 4 | 96 | | -0.194533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092358 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.064640 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058027 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= 0.613491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393512 10.708002 2 0.520623 14.166883 3 0.613494 16.694028 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.445947865708945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6750 % Double Excitation Contribution : 6.3250 % ||T1||/||T2|| : 3.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.895921 | | 3 1 | 2 5 | 126 | | 0.312137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061952 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058488 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070382 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068338 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077928 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7412 % Double Excitation Contribution : 5.2588 % ||T1||/||T2|| : 4.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.329831 | | 3 1 | 2 5 | 126 | | 0.892133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057504 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.080259 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058991 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.088099 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5847 % Double Excitation Contribution : 8.4153 % ||T1||/||T2|| : 3.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.811103 | | 3 1 | 2 4 | 95 | | 0.428359 | | 3 1 | 3 4 | 96 | | -0.194527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092335 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.064627 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058018 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= 0.520623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393716 10.713561 2 0.520827 14.172425 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= 0.520827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393716 10.713551 2 0.520827 14.172416 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 -112.538615421665583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7092 % Double Excitation Contribution : 6.2908 % ||T1||/||T2|| : 3.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896008 | | 3 1 | 2 5 | 126 | | 0.312352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061680 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058304 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070113 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067913 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077665 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7767 % Double Excitation Contribution : 5.2233 % ||T1||/||T2|| : 4.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.329986 | | 3 1 | 2 5 | 126 | | 0.892236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046040 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057284 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.079976 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058519 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.087657 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045709 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393976 10.720619 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393975 10.720607 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 -112.665467051965024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7516 % Double Excitation Contribution : 6.2484 % ||T1||/||T2|| : 3.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896150 | | 3 1 | 2 5 | 126 | | 0.312527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061356 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058049 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.069776 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067426 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077354 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049994 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.572638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3110457333 8.4639849569 2 0.4960502345 13.4982135177 3 0.5711456376 15.5416633853 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.748396399910007 @@ 3 2 -112.563391898781234 @@ 3 3 -112.488296495626983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1536 % / 0.8270 % ||T1||/||T2|| : 10.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.802655 | | 3 1 | 2 5 | 126 | | 0.539031 | | 3 1 | 3 5 | 127 | | -0.215395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026357 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4369 % Double Excitation Contribution (+/-): 0.2401 % / 1.3230 % ||T1||/||T2|| : 7.9357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.559148 | | 3 1 | 2 5 | 126 | | 0.798018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.027066 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041381 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025629 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.4624 % / 1.6162 % ||T1||/||T2|| : 6.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.785624 | | 3 1 | 2 4 | 95 | | -0.530274 | | 3 1 | 3 4 | 96 | | 0.229457 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 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= 0.571146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311047 8.464032 2 0.496051 13.498238 3 0.571141 15.541524 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.488301608197659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1536 % / 0.8270 % ||T1||/||T2|| : 10.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.802655 | | 3 1 | 2 5 | 126 | | 0.539031 | | 3 1 | 3 5 | 127 | | -0.215395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026357 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4369 % Double Excitation Contribution (+/-): 0.2401 % / 1.3230 % ||T1||/||T2|| : 7.9357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.559146 | | 3 1 | 2 5 | 126 | | 0.798020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.027066 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041381 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025629 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.4624 % / 1.6162 % ||T1||/||T2|| : 6.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.785624 | | 3 1 | 2 4 | 95 | | -0.530274 | | 3 1 | 3 4 | 96 | | 0.229457 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 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= 0.496051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311183 8.467714 2 0.496203 13.502381 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= 0.496203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311183 8.467710 2 0.496203 13.502378 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 -112.563238838524697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0226 % Double Excitation Contribution (+/-): 0.1533 % / 0.8241 % ||T1||/||T2|| : 10.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.802616 | | 3 1 | 2 5 | 126 | | 0.539104 | | 3 1 | 3 5 | 127 | | -0.215423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026280 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022129 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4445 % Double Excitation Contribution (+/-): 0.2389 % / 1.3166 % ||T1||/||T2|| : 7.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.559176 | | 3 1 | 2 5 | 126 | | 0.798041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026971 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041244 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031744 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034018 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025552 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024944 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311493 8.476158 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311493 8.476150 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 -112.747949336017115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1524 % / 0.8174 % ||T1||/||T2|| : 10.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.802571 | | 3 1 | 2 5 | 126 | | 0.539218 | | 3 1 | 3 5 | 127 | | -0.215445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026105 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021931 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.730840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5734813294 15.6052207908 2 0.5754916198 15.6599235753 3 0.7226807863 19.6651445367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.485960803878484 @@ 4 2 -112.483950513477097 @@ 4 3 -112.336761346970178 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 : 95.4683 % Double Excitation Contribution : 4.5317 % ||T1||/||T2|| : 4.5899 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 | 112 | | -0.562204 | | 2 3 | 2 1 | 113 | | -0.361181 | | 3 2 | 1 1 | 81 | | 0.562204 | | 3 2 | 2 1 | 82 | | 0.361181 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008536 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008536 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015978 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010579 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015978 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010579 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008651 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011509 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021331 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011041 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017288 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010884 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009939 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008651 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011509 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021331 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011041 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017288 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010884 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009939 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008651 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021331 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017288 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009939 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011509 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011041 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010884 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008651 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021331 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017288 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009939 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011509 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011041 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010884 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014244 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011070 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013707 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013077 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009594 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017977 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012813 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014244 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013631 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011850 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013434 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037925 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017299 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026524 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008984 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024861 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019858 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021410 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008660 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022185 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019858 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016065 | | 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008555 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014244 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013631 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011850 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013434 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037925 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017299 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026524 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008984 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013787 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009385 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011070 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009879 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011903 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010358 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010174 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011903 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013707 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013077 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009594 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037925 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014623 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031531 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012935 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022185 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019858 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.016065 | | 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008555 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014244 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011070 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037925 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014623 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031531 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012935 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013787 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009385 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011070 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009879 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010358 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010174 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017977 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012813 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024861 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019858 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021410 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.008515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0250 % Double Excitation Contribution : 7.9750 % ||T1||/||T2|| : 3.3969 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 | 112 | | 0.557441 | | 2 3 | 2 1 | 113 | | 0.351190 | | 3 2 | 1 1 | 81 | | 0.557441 | | 3 2 | 2 1 | 82 | | 0.351190 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.098192 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082069 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082069 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.058127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4733 % Double Excitation Contribution : 13.5267 % ||T1||/||T2|| : 2.5284 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 | 112 | | -0.209230 | | 2 3 | 2 1 | 113 | | 0.219108 | | 3 2 | 1 1 | 81 | | -0.209230 | | 3 2 | 2 1 | 82 | | 0.219108 | | 4 1 | 1 5 | 65 | | 0.820291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.160265 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.132149 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.132149 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.124596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.185982 Printed all double excitations greater than 0.073557 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= 0.722681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573492 15.605509 2 0.575510 15.660414 3 0.722712 19.665987 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.336730385582072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4704 % Double Excitation Contribution : 4.5296 % ||T1||/||T2|| : 4.5910 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 | 112 | | -0.562215 | | 2 3 | 2 1 | 113 | | -0.361182 | | 3 2 | 1 1 | 81 | | 0.562215 | | 3 2 | 2 1 | 82 | | 0.361182 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008534 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008534 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015976 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010575 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015976 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010575 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008649 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011508 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021325 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011040 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017286 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010882 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009938 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008649 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011508 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021325 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011040 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017286 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010882 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009938 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008649 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021325 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017286 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009938 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011508 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011040 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010882 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008649 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021325 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017286 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009938 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011508 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011040 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010882 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014241 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011068 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013698 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013069 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009591 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017964 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012807 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014241 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013626 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011845 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013430 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037908 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017296 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026516 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008982 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024853 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019853 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021406 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008658 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022178 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019853 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016061 | | 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008552 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014241 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013626 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011845 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013430 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037908 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017296 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026516 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008982 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013781 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009382 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011068 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009876 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011901 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010355 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010172 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011901 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013698 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013069 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009591 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037908 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014622 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031524 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012934 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022178 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019853 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.016061 | | 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008552 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014241 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011068 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037908 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014622 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031524 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012934 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013781 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009382 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011068 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009876 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010355 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010172 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017964 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012807 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024853 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019853 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021406 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.008513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0319 % Double Excitation Contribution : 7.9681 % ||T1||/||T2|| : 3.3985 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 | 112 | | 0.557465 | | 2 3 | 2 1 | 113 | | 0.351204 | | 3 2 | 1 1 | 81 | | 0.557465 | | 3 2 | 2 1 | 82 | | 0.351204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.098097 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082006 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082006 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.058090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4986 % Double Excitation Contribution : 13.5014 % ||T1||/||T2|| : 2.5311 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 | 112 | | -0.209182 | | 2 3 | 2 1 | 113 | | 0.219263 | | 3 2 | 1 1 | 81 | | -0.209182 | | 3 2 | 2 1 | 82 | | 0.219263 | | 4 1 | 1 5 | 65 | | 0.820386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.159998 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.131959 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.131959 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.124488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.186009 Printed all double excitations greater than 0.073488 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= 0.575510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573657 15.610010 2 0.575811 15.668616 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= 0.575811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573657 15.610004 2 0.575811 15.668603 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 -112.483631553261361 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 : 95.5123 % Double Excitation Contribution : 4.4877 % ||T1||/||T2|| : 4.6134 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 | 112 | | -0.562350 | | 2 3 | 2 1 | 113 | | -0.361288 | | 3 2 | 1 1 | 81 | | 0.562350 | | 3 2 | 2 1 | 82 | | 0.361288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008489 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008489 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015890 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010478 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015890 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010478 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008621 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011491 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021200 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011015 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017202 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010862 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009906 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008621 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011491 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021200 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011015 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017202 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010862 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009906 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008621 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021200 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017202 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009906 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011491 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011015 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010862 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008621 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021200 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017202 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009906 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011491 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011015 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010862 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014154 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011006 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013532 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012941 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009560 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017710 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012675 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014154 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013543 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011765 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013386 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037547 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017190 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026368 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008970 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024661 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019730 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021326 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008643 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021997 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019730 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.015994 | | 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008497 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014154 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013543 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011765 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013386 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037547 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017190 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026368 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008970 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013677 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009344 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011006 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009825 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011845 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010314 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010151 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011845 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013532 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012941 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009560 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037547 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014527 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031372 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012916 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021997 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019730 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.015994 | | 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008497 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014154 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011006 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037547 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014527 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031372 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012916 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013677 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009344 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011006 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009825 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010314 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010151 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017710 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012675 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024661 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019730 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021326 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.008474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1551 % Double Excitation Contribution : 7.8449 % ||T1||/||T2|| : 3.4274 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 | 112 | | 0.557812 | | 2 3 | 2 1 | 113 | | 0.351560 | | 3 2 | 1 1 | 81 | | 0.557812 | | 3 2 | 2 1 | 82 | | 0.351560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096390 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.080938 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.080938 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.057522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056017 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573659 15.610045 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.485783501546933 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 : 95.5123 % Double Excitation Contribution : 4.4877 % ||T1||/||T2|| : 4.6134 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 | 112 | | -0.562350 | | 2 3 | 2 1 | 113 | | -0.361288 | | 3 2 | 1 1 | 81 | | 0.562350 | | 3 2 | 2 1 | 82 | | 0.361288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008489 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008489 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015890 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010478 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015890 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010478 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008621 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011491 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021200 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011015 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017202 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010862 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009906 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008621 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011491 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021200 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011015 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017202 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010862 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009906 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008621 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021200 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017202 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009906 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011491 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011015 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010862 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008621 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021200 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017202 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009906 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011491 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011015 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010862 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014154 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011006 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013532 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012941 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009560 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017710 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012675 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014154 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013543 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011765 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013386 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037547 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017190 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026368 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008970 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024661 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019730 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021326 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008643 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021997 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019730 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.015994 | | 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008497 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014154 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013543 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011765 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013386 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037547 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017190 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026368 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008970 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013677 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009344 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011006 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009825 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011845 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010314 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010151 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011845 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013532 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012941 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009560 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037547 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014527 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031372 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012916 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021997 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019730 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.015994 | | 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008497 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014154 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011006 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037547 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014527 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031372 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012916 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013677 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009344 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011006 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009825 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010314 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010151 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017710 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012675 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024661 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019730 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021326 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.008474 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.723876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5455012135 14.8438431081 2 0.5656850453 15.3930731091 3 0.7199918918 19.5919759967 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.513940919731198 @@ 4 2 -112.493757087968504 @@ 4 3 -112.339450241420238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8351 % Double Excitation Contribution (+/-): 0.2129 % / 0.9520 % ||T1||/||T2|| : 9.2111 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 | 112 | | 0.553988 | | 2 3 | 2 1 | 113 | | 0.376548 | | 3 2 | 1 1 | 81 | | 0.553988 | | 3 2 | 2 1 | 82 | | 0.376548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006438 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006438 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004515 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005921 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004760 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005896 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005254 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005670 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009579 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005428 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007722 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005352 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004468 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009579 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007722 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004468 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005670 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005428 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005352 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005896 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005921 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005254 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004760 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004515 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006050 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006525 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006176 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004575 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006197 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007834 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006330 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006106 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006979 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007089 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006700 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005297 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004971 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006394 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013269 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005230 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008378 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011304 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005059 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011825 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007796 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010194 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009341 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009414 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008164 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004569 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006979 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007089 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006700 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005297 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004971 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006394 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013269 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005230 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011304 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004967 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007344 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005172 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005480 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005234 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005200 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008378 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005059 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005457 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005259 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006050 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006525 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006176 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004575 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018176 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006587 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015915 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004439 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006133 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009341 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009414 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008164 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004569 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018176 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006587 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015915 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004439 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006133 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004967 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007344 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005172 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005480 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005234 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005200 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005457 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005259 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006197 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007834 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006330 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006106 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011825 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007796 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.004317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6938 % Double Excitation Contribution (+/-): 0.2511 % / 2.0551 % ||T1||/||T2|| : 6.5086 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 | 112 | | 0.567526 | | 2 3 | 2 1 | 113 | | 0.365932 | | 3 2 | 1 1 | 81 | | -0.567526 | | 3 2 | 2 1 | 82 | | -0.365932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051058 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042774 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042774 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.031308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.2023 % / 1.2995 % ||T1||/||T2|| : 8.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.969473 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.024574 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.024574 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032020 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038569 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027658 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.030642 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.030642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024510 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= 0.719992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545499 14.843775 2 0.565685 15.393060 3 0.719994 19.592045 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.339447720624207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8351 % Double Excitation Contribution (+/-): 0.2129 % / 0.9520 % ||T1||/||T2|| : 9.2111 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 | 112 | | 0.553988 | | 2 3 | 2 1 | 113 | | 0.376548 | | 3 2 | 1 1 | 81 | | 0.553988 | | 3 2 | 2 1 | 82 | | 0.376548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006438 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006438 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004515 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005921 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004760 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005896 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005254 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005670 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009579 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005428 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007722 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005352 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004468 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009579 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007722 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004468 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005670 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005428 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005352 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005896 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005921 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005254 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004760 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004515 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006050 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006525 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006176 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004575 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006197 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007834 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006330 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006106 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006979 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007089 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006700 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005297 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004971 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006394 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013269 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005230 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008378 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011304 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005059 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011825 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007796 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010194 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009341 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009414 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008164 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004569 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006979 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007089 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006700 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005297 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004971 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006394 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013269 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005230 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011304 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004967 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007344 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005172 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005480 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005234 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005200 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008378 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005059 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005457 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005259 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006050 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006525 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006176 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004575 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018176 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006587 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015915 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004439 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006133 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009341 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009414 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008164 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004569 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018176 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006587 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015915 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004439 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006133 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004967 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007344 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005172 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005480 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005234 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005200 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005457 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005259 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006197 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007834 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006330 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006106 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011825 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007796 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.004317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6938 % Double Excitation Contribution (+/-): 0.2511 % / 2.0551 % ||T1||/||T2|| : 6.5086 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 | 112 | | 0.567526 | | 2 3 | 2 1 | 113 | | 0.365932 | | 3 2 | 1 1 | 81 | | -0.567526 | | 3 2 | 2 1 | 82 | | -0.365932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051058 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042774 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042774 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.031308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.2023 % / 1.2995 % ||T1||/||T2|| : 8.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.969473 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.024574 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.024574 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032020 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038569 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027658 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.030642 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.030642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024510 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= 0.565685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545609 14.846763 2 0.566018 15.402127 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= 0.566018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545609 14.846768 2 0.566018 15.402128 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 -112.493424330371923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8464 % Double Excitation Contribution (+/-): 0.2109 % / 0.9427 % ||T1||/||T2|| : 9.2568 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 | 112 | | 0.553996 | | 2 3 | 2 1 | 113 | | 0.376641 | | 3 2 | 1 1 | 81 | | 0.553996 | | 3 2 | 2 1 | 82 | | 0.376641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006402 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006402 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004507 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005895 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004733 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005857 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005232 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005659 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009519 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005414 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007682 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005342 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004451 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009519 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007682 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004451 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005659 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005414 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005342 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005857 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005895 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005232 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004733 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004507 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005958 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006450 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006114 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004559 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006095 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007714 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006269 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006042 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006931 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007052 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006658 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005257 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004952 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006370 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013110 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005188 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008323 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011237 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005033 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011725 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007738 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010151 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009253 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009342 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008127 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004540 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006931 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007052 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006658 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005257 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004952 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006370 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013110 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005188 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011237 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004935 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007289 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005152 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005447 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005214 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005174 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008323 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005033 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005437 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005248 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005958 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006450 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006114 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004559 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017991 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006540 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015832 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004429 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006122 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009253 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009342 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008127 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004540 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017991 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006540 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015832 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004429 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006122 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004935 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007289 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005152 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005447 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005214 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005174 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005437 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005248 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006095 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007714 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006269 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006042 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011725 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007738 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.004296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7351 % Double Excitation Contribution (+/-): 0.2484 % / 2.0165 % ||T1||/||T2|| : 6.5690 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 | 112 | | 0.567597 | | 2 3 | 2 1 | 113 | | 0.366140 | | 3 2 | 1 1 | 81 | | -0.567597 | | 3 2 | 2 1 | 82 | | -0.366140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.050051 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042143 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042143 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.030948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030099 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545622 14.847140 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.513819763322005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.2107 % / 0.9418 % ||T1||/||T2|| : 9.2613 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 | 112 | | 0.553998 | | 2 3 | 2 1 | 113 | | 0.376653 | | 3 2 | 1 1 | 81 | | 0.553998 | | 3 2 | 2 1 | 82 | | 0.376653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006397 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006397 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004506 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005892 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004731 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005854 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005231 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005657 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009513 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005414 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007680 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005341 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004450 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009513 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007680 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004450 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005657 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005414 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005341 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005854 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005892 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005231 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004731 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004506 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005950 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006441 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006106 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004556 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006088 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007704 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006264 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006037 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006928 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007049 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006655 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005253 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004950 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006367 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013094 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005187 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008313 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011229 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005028 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011720 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007734 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010148 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009249 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009337 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008125 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004537 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006928 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007049 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006655 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005253 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004950 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006367 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013094 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005187 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011229 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004932 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007285 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005150 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005446 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005212 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005172 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008313 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005028 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005437 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005247 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005950 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006441 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006106 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004556 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017974 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006539 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015824 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004429 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006120 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009249 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009337 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008125 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004537 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017974 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006539 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015824 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004429 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006120 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004932 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007285 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005150 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005446 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005212 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005172 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005437 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005247 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006088 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007704 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006264 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006037 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011720 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007734 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.004294 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6080984125 Total MP2 energy: -113.0363024683 Total CC2 energy: -113.0394520766 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4604874 | 12.53050 | 101065.295 | 96.23 | | ^1A1 | 2 | 0.5019471 | 13.65867 | 110164.644 | 97.26 | | ^1A1 | 3 | 0.6437413 | 17.51709 | 141284.883 | 95.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4300316 | 11.70176 | 94381.031 | 99.20 | | ^3A1 | 2 | 0.4658085 | 12.67529 | 102233.149 | 99.14 | | ^3A1 | 3 | 0.5220769 | 14.20643 | 114582.633 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4004691 | 10.89732 | 87892.807 | 96.48 | | ^1B1 | 2 | 0.5255170 | 14.30005 | 115337.654 | 96.90 | | ^1B1 | 3 | 0.6126936 | 16.67224 | 134470.712 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3139473 | 8.54294 | 68903.458 | 99.42 | | ^3B1 | 2 | 0.5024026 | 13.67107 | 110264.621 | 99.09 | | ^3B1 | 3 | 0.5703007 | 15.51867 | 125166.527 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4004691 | 10.89732 | 87892.807 | 96.48 | | ^1B2 | 2 | 0.5255170 | 14.30005 | 115337.654 | 96.90 | | ^1B2 | 3 | 0.6126936 | 16.67224 | 134470.712 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3139473 | 8.54294 | 68903.458 | 99.42 | | ^3B2 | 2 | 0.5024026 | 13.67107 | 110264.621 | 99.09 | | ^3B2 | 3 | 0.5703007 | 15.51867 | 125166.527 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5810851 | 15.81213 | 127533.430 | 97.14 | | ^1A2 | 2 | 0.5899557 | 16.05351 | 129480.298 | 96.71 | | ^1A2 | 3 | 0.7380774 | 20.08411 | 161989.266 | 96.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5522130 | 15.02648 | 121196.745 | 99.20 | | ^3A2 | 2 | 0.5806509 | 15.80032 | 127438.146 | 98.98 | | ^3A2 | 3 | 0.7287380 | 19.82997 | 159939.501 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5789647046 2 ^1A1 -112.5375050225 3 ^1A1 -112.3957107761 1 ^3A1 -112.6094204528 2 ^3A1 -112.5736435707 3 ^3A1 -112.5173751815 1 ^1B1 -112.6389829764 2 ^1B1 -112.5139350523 3 ^1B1 -112.4267584275 1 ^3B1 -112.7255048200 2 ^3B1 -112.5370494930 3 ^3B1 -112.4691514139 1 ^1B2 -112.6389829764 2 ^1B2 -112.5139350523 3 ^1B2 -112.4267584275 1 ^3B2 -112.7255048200 2 ^3B2 -112.5370494930 3 ^3B2 -112.4691514139 1 ^1A2 -112.4583670105 2 ^1A2 -112.4494964255 3 ^1A2 -112.3013746669 1 ^3A2 -112.4872390678 2 ^3A2 -112.4588011541 3 ^3A2 -112.3107140837 Total SCF energy: -112.6080984125 Total RSTAR energy: -113.0394520766 Total CCSD energy: -113.0452885943 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4595925 | 12.50615 | 100868.885 | 94.82 | | ^1A1 | 2 | 0.4988870 | 13.57541 | 109493.039 | 95.79 | | ^1A1 | 3 | 0.6440887 | 17.52655 | 141361.132 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4293831 | 11.68411 | 94238.688 | 98.94 | | ^3A1 | 2 | 0.4651574 | 12.65758 | 102090.249 | 98.88 | | ^3A1 | 3 | 0.5145335 | 14.00117 | 112927.051 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3972455 | 10.80960 | 87185.308 | 94.85 | | ^1B1 | 2 | 0.5246663 | 14.27690 | 115150.942 | 95.77 | | ^1B1 | 3 | 0.6167175 | 16.78174 | 135353.855 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3128740 | 8.51373 | 68667.899 | 99.19 | | ^3B1 | 2 | 0.4999864 | 13.60532 | 109734.333 | 98.73 | | ^3B1 | 3 | 0.5726375 | 15.58226 | 125679.412 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3972455 | 10.80960 | 87185.308 | 94.85 | | ^1B2 | 2 | 0.5246663 | 14.27690 | 115150.942 | 95.77 | | ^1B2 | 3 | 0.6167175 | 16.78174 | 135353.855 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3128740 | 8.51373 | 68667.899 | 99.19 | | ^3B2 | 2 | 0.4999864 | 13.60532 | 109734.333 | 98.73 | | ^3B2 | 3 | 0.5726375 | 15.58226 | 125679.412 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5757762 | 15.66767 | 126368.279 | 96.31 | | ^1A2 | 2 | 0.5794150 | 15.76668 | 127166.890 | 94.09 | | ^1A2 | 3 | 0.7308398 | 19.88716 | 160400.804 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5461786 | 14.86228 | 119872.352 | 99.05 | | ^3A2 | 2 | 0.5696828 | 15.50186 | 125030.930 | 98.33 | | ^3A2 | 3 | 0.7238764 | 19.69768 | 158872.502 | 98.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5856961356 2 ^1A1 -112.5464015944 3 ^1A1 -112.4011998786 1 ^3A1 -112.6159055318 2 ^3A1 -112.5801311877 3 ^3A1 -112.5307550842 1 ^1B1 -112.6480430995 2 ^1B1 -112.5206222943 3 ^1B1 -112.4285710494 1 ^3B1 -112.7324146240 2 ^3B1 -112.5453021803 3 ^3B1 -112.4726510516 1 ^1B2 -112.6480430995 2 ^1B2 -112.5206222943 3 ^1B2 -112.4285710494 1 ^3B2 -112.7324146240 2 ^3B2 -112.5453021803 3 ^3B2 -112.4726510516 1 ^1A2 -112.4695123443 2 ^1A2 -112.4658736054 3 ^1A2 -112.3144487507 1 ^3A2 -112.4991099668 2 ^3A2 -112.4756057550 3 ^3A2 -112.3214122074 Total SCF energy: -112.6080984125 Total RSTAR energy: -113.0452885943 Total CC3 energy: -113.0594421333 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4543753 | 12.36418 | 99723.858 | 93.57 | | ^1A1 | 2 | 0.4947047 | 13.46160 | 108575.124 | 95.01 | | ^1A1 | 3 | 0.6390153 | 17.38849 | 140247.636 | 93.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4251854 | 11.56988 | 93317.407 | 98.68 | | ^3A1 | 2 | 0.4617195 | 12.56403 | 101335.707 | 98.65 | | ^3A1 | 3 | 0.5146826 | 14.00523 | 112959.782 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3939751 | 10.72061 | 86467.535 | 93.75 | | ^1B1 | 2 | 0.5208267 | 14.17242 | 114308.249 | 94.78 | | ^1B1 | 3 | 0.6134943 | 16.69403 | 134646.427 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3114928 | 8.47615 | 68364.766 | 99.03 | | ^3B1 | 2 | 0.4962033 | 13.50238 | 108904.034 | 98.44 | | ^3B1 | 3 | 0.5711405 | 15.54152 | 125350.855 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3939751 | 10.72061 | 86467.535 | 93.75 | | ^1B2 | 2 | 0.5208267 | 14.17242 | 114308.249 | 94.78 | | ^1B2 | 3 | 0.6134943 | 16.69403 | 134646.427 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3114928 | 8.47615 | 68364.766 | 99.03 | | ^3B2 | 2 | 0.4962033 | 13.50238 | 108904.034 | 98.44 | | ^3B2 | 3 | 0.5711405 | 15.54152 | 125350.855 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5736586 | 15.61005 | 125903.516 | 95.51 | | ^1A2 | 2 | 0.5758106 | 15.66860 | 126375.814 | 92.16 | | ^1A2 | 3 | 0.7227117 | 19.66599 | 158616.893 | 86.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5456224 | 14.84714 | 119750.267 | 98.85 | | ^3A2 | 2 | 0.5660178 | 15.40213 | 124226.547 | 97.74 | | ^3A2 | 3 | 0.7199944 | 19.59204 | 158020.507 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6050667990 2 ^1A1 -112.5647374632 3 ^1A1 -112.4204268775 1 ^3A1 -112.6342567377 2 ^3A1 -112.5977226757 3 ^3A1 -112.5447594902 1 ^1B1 -112.6654670520 2 ^1B1 -112.5386154217 3 ^1B1 -112.4459478657 1 ^3B1 -112.7479493360 2 ^3B1 -112.5632388385 3 ^3B1 -112.4883016082 1 ^1B2 -112.6654670520 2 ^1B2 -112.5386154217 3 ^1B2 -112.4459478657 1 ^3B2 -112.7479493360 2 ^3B2 -112.5632388385 3 ^3B2 -112.4883016082 1 ^1A2 -112.4857835015 2 ^1A2 -112.4836315533 3 ^1A2 -112.3367303856 1 ^3A2 -112.5138197633 2 ^3A2 -112.4934243304 3 ^3A2 -112.3394477206 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 63726.742 16003.096 Date and time (Linux) : Thu Jan 23 00:45:09 2020 Host name : nazare049.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 42 minutes 14 seconds Total wall time used in DALTON: 4 hours 26 minutes 45 seconds Date and time (Linux) : Thu Jan 23 00:45:09 2020 Host name : nazare049.cluster